From 1de7055a6dcf7e0b5f2f4d8d2aad653cb9b02355 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 27 Feb 2023 13:13:21 +0100
Subject: [PATCH 01/72] Post release version bump [skip ci]

---
 CHANGELOG.md    | 10 ++++++++++
 nextflow.config |  2 +-
 2 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 05be2e94..2db23c47 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -3,6 +3,16 @@
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/)
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## v1.1.0dev - [unreleased]
+
+### `Added`
+
+### `Fixed`
+
+### `Dependencies`
+
+### `Deprecated`
+
 ## v1.0.1 - [2023-02-27]
 
 ### `Added`
diff --git a/nextflow.config b/nextflow.config
index 3fbf9558..f8562c09 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -344,7 +344,7 @@ manifest {
     description     = """Pipeline for screening for functional components of assembled contigs"""
     mainScript      = 'main.nf'
     nextflowVersion = '!>=22.10.1'
-    version         = '1.0.1'
+    version         = '1.1.0dev'
     doi             = '10.5281/zenodo.7643099'
 }
 

From 470ec8ade2d062e6b086589e130757b5e6cfa235 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 1 Mar 2023 18:36:51 +0100
Subject: [PATCH 02/72] New Bakta db type + switch off unnecessary flags

---
 conf/modules.config   | 19 +++++------
 nextflow.config       | 20 ++++++------
 nextflow_schema.json  | 74 +++++++++++++++++++++++++------------------
 workflows/funcscan.nf |  2 +-
 4 files changed, 66 insertions(+), 49 deletions(-)

diff --git a/conf/modules.config b/conf/modules.config
index 345e4b64..19512cd5 100644
--- a/conf/modules.config
+++ b/conf/modules.config
@@ -107,17 +107,18 @@ process {
             params.annotation_bakta_complete ? '--complete' : '',
             params.annotation_bakta_renamecontigheaders ? '' : '--keep-contig-headers',
             params.annotation_bakta_compliant ? '--compliant' : '',
-            params.annotation_bakta_skiptrna ? '--skip-trna' : '',
-            params.annotation_bakta_skiptmrna ? '--skip-tmrna' : '',
-            params.annotation_bakta_skiprrna ? '--skip-rrna' : '',
-            params.annotation_bakta_skipncrna ? '--skip-ncrna' : '',
-            params.annotation_bakta_skipncrnaregion ? '--skip-ncrna-region' : '',
-            params.annotation_bakta_skipcrispr ? '--skip-crispr' : '',
+            params.annotation_bakta_trna ? '' : '--skip-trna',
+            params.annotation_bakta_tmrna ? '' : '--skip-tmrna',
+            params.annotation_bakta_rrna ? '' : '--skip-rrna',
+            params.annotation_bakta_ncrna ? '' : '--skip-ncrna',
+            params.annotation_bakta_ncrnaregion ? '' : '--skip-ncrna-region',
+            params.annotation_bakta_crispr ? '' : '--skip-crispr',
             params.annotation_bakta_skipcds ? '--skip-cds' : '',
-            params.annotation_bakta_skippseudo ? '--skip-pseudo' : '',
+            params.annotation_bakta_pseudo ? '' : '--skip-pseudo',
             params.annotation_bakta_skipsorf ? '--skip-sorf' : '',
-            params.annotation_bakta_skipgap ? '--skip-gap' : '',
-            params.annotation_bakta_skipori ? '--skip-ori' : ''
+            params.annotation_bakta_gap ? '' : '--skip-gap',
+            params.annotation_bakta_ori ? '' : '--skip-ori',
+            params.annotation_bakta_activate_plot ? '' : '--skip-plot'
         ].join(' ').trim()
     }
 
diff --git a/nextflow.config b/nextflow.config
index f8562c09..4a81ade8 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -27,23 +27,25 @@ params {
     annotation_prodigal_forcenonsd          = false
 
     annotation_bakta_db                     = null
+    annotation_bakta_db_type                = null
     annotation_bakta_mincontiglen           = 1
     annotation_bakta_translationtable       = 11
     annotation_bakta_gram                   = '?'
     annotation_bakta_complete               = false
     annotation_bakta_renamecontigheaders    = false
     annotation_bakta_compliant              = false
-    annotation_bakta_skiptrna               = false
-    annotation_bakta_skiptmrna              = false
-    annotation_bakta_skiprrna               = false
-    annotation_bakta_skipncrna              = false
-    annotation_bakta_skipncrnaregion        = false
-    annotation_bakta_skipcrispr             = false
+    annotation_bakta_trna                   = false
+    annotation_bakta_tmrna                  = false
+    annotation_bakta_rrna                   = false
+    annotation_bakta_ncrna                  = false
+    annotation_bakta_ncrnaregion            = false
+    annotation_bakta_crispr                 = false
     annotation_bakta_skipcds                = false
-    annotation_bakta_skippseudo             = false
+    annotation_bakta_pseudo                 = false
     annotation_bakta_skipsorf               = false
-    annotation_bakta_skipgap                = false
-    annotation_bakta_skipori                = false
+    annotation_bakta_gap                    = false
+    annotation_bakta_ori                    = false
+    annotation_bakta_activate_plot          = false
 
     annotation_prokka_singlemode            = false
     annotation_prokka_rawproduct            = false
diff --git a/nextflow_schema.json b/nextflow_schema.json
index cf304ce1..507f32b3 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -101,6 +101,14 @@
                     "description": "Specify a path to BAKTA database.",
                     "help_text": "Specify a path to a database that is prepared in a BAKTA format."
                 },
+                "annotation_bakta_db_type": {
+                    "type": "string",
+                    "description": "Toggle between full and light version of the Bakta database.",
+                    "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results. If download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version by activating this flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database-download)\n\n>  Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`",
+                    "fa_icon": "fas fa-database",
+                    "enum": ["full", "light"],
+                    "default": "full"
+                },
                 "annotation_bakta_mincontiglen": {
                     "type": "integer",
                     "default": 1,
@@ -113,7 +121,7 @@
                     "type": "integer",
                     "default": 11,
                     "description": "Specify the genetic code translation table.",
-                    "help_text": "Specify the genetic code translation table used for translation of nucleotides to aminoacids. \nAll possible genetic codes (1-25) used for gene annotation can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--translation-table`",
+                    "help_text": "Specify the genetic code translation table used for translation of nucleotides to amino acids. \nAll possible genetic codes (1-25) used for gene annotation can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--translation-table`",
                     "minimum": 1,
                     "maximum": 25,
                     "fa_icon": "fas fa-border-all"
@@ -141,43 +149,43 @@
                 "annotation_bakta_compliant": {
                     "type": "boolean",
                     "description": "Clean the result annotations to standardise them to Genbank/ENA conventions.",
-                    "help_text": "The resulting annotations are cleaned up to standardise them to Genbank/ENA/DDJB conventions. CDS without any attributed hits and those without gene symbols or product descriptions different from hypothetical will be marked as 'hypothetical'.\nWhen activated the '--min-contig-length' will be set to 200. More info can be found [here](https://github.com/oschwengers/bakta).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--compliant`\n",
+                    "help_text": "The resulting annotations are cleaned up to standardise them to Genbank/ENA/DDJB conventions. CDS without any attributed hits and those without gene symbols or product descriptions different from hypothetical will be marked as 'hypothetical'.\nWhen activated the '--min-contig-length' will be set to 200. More info can be found [here](https://github.com/oschwengers/bakta).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--compliant`",
                     "fa_icon": "fas fa-check"
                 },
-                "annotation_bakta_skiptrna": {
+                "annotation_bakta_trna": {
                     "type": "boolean",
-                    "description": "Skip tRNA detection & annotation.",
-                    "help_text": "This flag skips [tRNAscan-SE 2.0](http://lowelab.ucsc.edu/tRNAscan-SE/) that predicts tRNA genes. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-trna`",
+                    "description": "Activate tRNA detection & annotation.",
+                    "help_text": "This flag activates [tRNAscan-SE 2.0](http://lowelab.ucsc.edu/tRNAscan-SE/) that predicts tRNA genes. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-trna`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skiptmrna": {
+                "annotation_bakta_tmrna": {
                     "type": "boolean",
-                    "description": "Skip tmRNA detection & annotation.",
-                    "help_text": "This flag skips [Aragorn](http://www.ansikte.se/ARAGORN/) that predicts tmRNA genes. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-tmrna`\n`",
+                    "description": "Activate tmRNA detection & annotation.",
+                    "help_text": "This flag activates [Aragorn](http://www.ansikte.se/ARAGORN/) that predicts tmRNA genes. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-tmrna`\n`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skiprrna": {
+                "annotation_bakta_rrna": {
                     "type": "boolean",
-                    "description": "Skip rRNA detection & annotation.",
-                    "help_text": "This flag skips [Infernal vs. Rfam rRNA covariance models](http://eddylab.org/infernal/) that predicts rRNA genes. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--rrna`",
+                    "description": "Activate rRNA detection & annotation.",
+                    "help_text": "This flag activates [Infernal vs. Rfam rRNA covariance models](http://eddylab.org/infernal/) that predicts rRNA genes. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--rrna`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skipncrna": {
+                "annotation_bakta_ncrna": {
                     "type": "boolean",
-                    "description": "Skip ncRNA detection & annotation.",
-                    "help_text": "This flag skips [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA genes.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis including distinguishing between ncRNA gene types: sRNA, antisense, ribozyme and antitoxin. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--ncrna`",
+                    "description": "Activate ncRNA detection & annotation.",
+                    "help_text": "This flag activates [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA genes.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis including distinguishing between ncRNA gene types: sRNA, antisense, ribozyme and antitoxin. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--ncrna`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skipncrnaregion": {
+                "annotation_bakta_ncrnaregion": {
                     "type": "boolean",
-                    "description": "Skip ncRNA region detection & annotation.",
-                    "help_text": "This flag skips [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA cis-regulatory regions.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis including distinguishing between ncRNA (cis-regulatory) region types: riboswitch, thermoregulator, leader and frameshift element. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-ncrna-region`",
+                    "description": "Activate ncRNA region detection & annotation.",
+                    "help_text": "This flag activates [Infernal vs. Rfam ncRNA covariance models](http://eddylab.org/infernal/) that predicts ncRNA cis-regulatory regions.\nBAKTA distinguishes between ncRNA genes and (cis-regulatory) regions to enable the distinction of feature overlap detection.\nThis including distinguishing between ncRNA (cis-regulatory) region types: riboswitch, thermoregulator, leader and frameshift element. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-ncrna-region`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skipcrispr": {
+                "annotation_bakta_crispr": {
                     "type": "boolean",
-                    "description": "Skip CRISPR array detection & annotation.",
-                    "help_text": "This flag skips [PILER-CR](https://www.drive5.com/pilercr/) that predicts CRISPR arrays. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-crispr`",
+                    "description": "Activate CRISPR array detection & annotation.",
+                    "help_text": "This flag activates [PILER-CR](https://www.drive5.com/pilercr/) that predicts CRISPR arrays. More details can be found in the [documentation](https://github.com/oschwengers/bakta/blob/main/README.md#usage).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-crispr`",
                     "fa_icon": "fas fa-forward"
                 },
                 "annotation_bakta_skipcds": {
@@ -186,29 +194,35 @@
                     "help_text": "This flag skips CDS prediction that is done by [PYRODIGAL](https://github.com/althonos/pyrodigal) with which the distinct prediction for complete replicons and uncompleted contigs is done.\nFor more information on how BAKTA predicts CDS please refer to BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-cds`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skippseudo": {
+                "annotation_bakta_pseudo": {
                     "type": "boolean",
-                    "description": "Skip pseudogene detection & annotation.",
-                    "help_text": "This flag searches for reference Phytochelatin Synthase genes (PCSs) using hypothetical CDS as seed sequences, then aligns the translated PCSs against up-/downstream-elongated CDS regions. For more info. refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-pseudo`",
+                    "description": "Activate pseudogene detection & annotation.",
+                    "help_text": "This flag activates the search for reference Phytochelatin Synthase genes (PCSs) using hypothetical CDS as seed sequences, then aligns the translated PCSs against up-/downstream-elongated CDS regions. For more info refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-pseudo`",
                     "fa_icon": "fas fa-forward"
                 },
                 "annotation_bakta_skipsorf": {
                     "type": "boolean",
                     "description": "Skip sORF detection & annotation.",
-                    "help_text": "sORFs are predicted from amino acids stretches as less than 30aa. For more info. please refer to BAKTA [documentation](https://github.com/oschwengers/bakta).  All sORF without gene symbols or product descriptions different from hypothetical will be discarded, while only those identified hits exhibiting proper gene symbols or product descriptions different from hypothetical will still be included in the final annotation.\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-sorf`",
+                    "help_text": "Skip the prediction of sORFs from amino acids stretches as less than 30aa. For more info please refer to BAKTA [documentation](https://github.com/oschwengers/bakta).  All sORF without gene symbols or product descriptions different from hypothetical will be discarded, while only those identified hits exhibiting proper gene symbols or product descriptions different from hypothetical will still be included in the final annotation.\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-sorf`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skipgap": {
+                "annotation_bakta_gap": {
                     "type": "boolean",
-                    "description": "Skip gap detection & annotation.",
-                    "help_text": "Skips any gene annotation found within contig assembly gaps. For more info. please refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-gap`",
+                    "description": "Activate gap detection & annotation.",
+                    "help_text": "Activates any gene annotation found within contig assembly gaps. For more info. please refer to BAKTA [documentation](https://github.com/oschwengers/bakta). \n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-gap`",
                     "fa_icon": "fas fa-forward"
                 },
-                "annotation_bakta_skipori": {
+                "annotation_bakta_ori": {
                     "type": "boolean",
-                    "description": "Skip oriC/oriT detection & annotation.",
-                    "help_text": "By default BAKTA searches for oriC/oriT genes by comparing results from Blast+ (generated by cov=0.8, id=0.8) and the [MOB-suite](https://github.com/phac-nml/mob-suite) of oriT & [DoriC](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323995/) oriC/oriV sequences. \n Annotations of ori regions take into account overlapping Blast+ hits and are conducted based on a majority vote heuristic. Region edges may be fuzzy. For more info. please refer to the BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-ori`\n",
+                    "description": "Activate oriC/oriT detection & annotation.",
+                    "help_text": "Activates the BAKTA search for oriC/oriT genes by comparing results from Blast+ (generated by cov=0.8, id=0.8) and the [MOB-suite](https://github.com/phac-nml/mob-suite) of oriT & [DoriC](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323995/) oriC/oriV sequences. Annotations of ori regions take into account overlapping Blast+ hits and are conducted based on a majority vote heuristic. Region edges may be fuzzy. For more info please refer to the BAKTA [documentation](https://github.com/oschwengers/bakta).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-ori`",
                     "fa_icon": "fas fa-forward"
+                },
+                "annotation_bakta_activate_plot": {
+                    "type": "boolean",
+                    "fa_icon": "fas fa-chart-pie",
+                    "description": "Activate generation of circular genome plots.",
+                    "help_text": "Activate this flag to generate genome plots (might be memory-intensive).\n\n>  Modifies tool parameter(s):\n> - BAKTA: `--skip-plot`"
                 }
             },
             "fa_icon": "fas fa-file-signature",
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 55a50223..fb65f8c4 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -186,7 +186,7 @@ workflow FUNCSCAN {
                     .fromPath( params.annotation_bakta_db )
                     .first()
             } else {
-                BAKTA_BAKTADBDOWNLOAD ()
+                BAKTA_BAKTADBDOWNLOAD ( params.annotation_bakta_db_type )
                 ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions )
                 ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db )
             }

From e0ff6f2877e3ff8e961ade8cfe69bc33cd2c7dbb Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 3 Mar 2023 15:42:11 +0100
Subject: [PATCH 03/72] Update bakta

---
 modules.json                                   |  4 ++--
 modules/nf-core/bakta/bakta/main.nf            | 10 +++++-----
 modules/nf-core/bakta/baktadbdownload/main.nf  | 14 ++++++--------
 modules/nf-core/bakta/baktadbdownload/meta.yml |  2 +-
 4 files changed, 14 insertions(+), 16 deletions(-)

diff --git a/modules.json b/modules.json
index 5dcad8af..55424967 100644
--- a/modules.json
+++ b/modules.json
@@ -47,12 +47,12 @@
                     },
                     "bakta/bakta": {
                         "branch": "master",
-                        "git_sha": "eeb194e70c5acc713891a9eb21fdd397cca9dff8",
+                        "git_sha": "280c5c86b3da7dfcc92ebd5420584dd6ff26c4a8",
                         "installed_by": ["modules"]
                     },
                     "bakta/baktadbdownload": {
                         "branch": "master",
-                        "git_sha": "ade45f05a2659b5c130a483e09f50b7f33d075b2",
+                        "git_sha": "280c5c86b3da7dfcc92ebd5420584dd6ff26c4a8",
                         "installed_by": ["modules"]
                     },
                     "bioawk": {
diff --git a/modules/nf-core/bakta/bakta/main.nf b/modules/nf-core/bakta/bakta/main.nf
index ead903e0..5fc10cb1 100644
--- a/modules/nf-core/bakta/bakta/main.nf
+++ b/modules/nf-core/bakta/bakta/main.nf
@@ -2,10 +2,10 @@ process BAKTA_BAKTA {
     tag "$meta.id"
     label 'process_medium'
 
-    conda "bioconda::bakta=1.6.1"
+    conda "bioconda::bakta=1.7.0"
     container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
-        'https://depot.galaxyproject.org/singularity/bakta:1.6.1--pyhdfd78af_0' :
-        'quay.io/biocontainers/bakta:1.6.1--pyhdfd78af_0' }"
+        'https://depot.galaxyproject.org/singularity/bakta:1.7.0--pyhdfd78af_1' :
+        'quay.io/biocontainers/bakta:1.7.0--pyhdfd78af_1' }"
 
     input:
     tuple val(meta), path(fasta)
@@ -46,7 +46,7 @@ process BAKTA_BAKTA {
 
     cat <<-END_VERSIONS > versions.yml
     "${task.process}":
-        bakta: \$( echo \$(bakta --version 2>&1) | sed 's/^.*bakta //' )
+        bakta: \$(echo \$(bakta --version) 2>&1 | cut -f '2' -d ' ')
     END_VERSIONS
     """
 
@@ -66,7 +66,7 @@ process BAKTA_BAKTA {
 
     cat <<-END_VERSIONS > versions.yml
     "${task.process}":
-        bakta: \$( echo \$(bakta --version 2>&1) | sed 's/^.*bakta //' )
+        bakta: \$(echo \$(bakta --version) 2>&1 | cut -f '2' -d ' ')
     END_VERSIONS
     """
 }
diff --git a/modules/nf-core/bakta/baktadbdownload/main.nf b/modules/nf-core/bakta/baktadbdownload/main.nf
index 8b51c547..f5e6d111 100644
--- a/modules/nf-core/bakta/baktadbdownload/main.nf
+++ b/modules/nf-core/bakta/baktadbdownload/main.nf
@@ -1,13 +1,13 @@
 process BAKTA_BAKTADBDOWNLOAD {
     label 'process_single'
 
-    conda "bioconda::bakta=1.6.1"
+    conda "bioconda::bakta=1.7.0"
     container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
-        'https://depot.galaxyproject.org/singularity/bakta:1.6.1--pyhdfd78af_0' :
-        'quay.io/biocontainers/bakta:1.6.1--pyhdfd78af_0' }"
+        'https://depot.galaxyproject.org/singularity/bakta:1.7.0--pyhdfd78af_1' :
+        'quay.io/biocontainers/bakta:1.7.0--pyhdfd78af_1' }"
 
     output:
-    path "db/"              , emit: db
+    path "db*"              , emit: db
     path "versions.yml"     , emit: versions
 
     when:
@@ -15,7 +15,6 @@ process BAKTA_BAKTADBDOWNLOAD {
 
     script:
     def args = task.ext.args ?: ''
-
     """
     bakta_db \\
         download \\
@@ -23,13 +22,12 @@ process BAKTA_BAKTADBDOWNLOAD {
 
     cat <<-END_VERSIONS > versions.yml
     "${task.process}":
-        bakta: \$(echo \$(bakta_db --help) 2>&1 | sed 's/.*Version: //g;s/ DOI.*//g')
+        bakta: \$(echo \$(bakta_db --version) 2>&1 | cut -f '2' -d ' ')
     END_VERSIONS
     """
 
     stub:
     def args = task.ext.args ?: ''
-
     """
     echo "bakta_db \\
         download \\
@@ -39,7 +37,7 @@ process BAKTA_BAKTADBDOWNLOAD {
 
     cat <<-END_VERSIONS > versions.yml
     "${task.process}":
-        bakta: \$(echo \$(bakta_db --help) 2>&1 | sed 's/.*Version: //g;s/ DOI.*//g')
+        bakta: \$(echo \$(bakta_db --version) 2>&1 | cut -f '2' -d ' ')
     END_VERSIONS
     """
 }
diff --git a/modules/nf-core/bakta/baktadbdownload/meta.yml b/modules/nf-core/bakta/baktadbdownload/meta.yml
index 9e1d657b..996f5b0c 100644
--- a/modules/nf-core/bakta/baktadbdownload/meta.yml
+++ b/modules/nf-core/bakta/baktadbdownload/meta.yml
@@ -24,7 +24,7 @@ output:
   - db:
       type: directory
       description: BAKTA database directory
-      pattern: "db/"
+      pattern: "db*/"
 
 authors:
   - "@jfy133"

From b9dd77e1a4dda0050f562586180630243dba95de Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 3 Mar 2023 15:54:29 +0100
Subject: [PATCH 04/72] Update light database flag

---
 conf/modules.config   |  3 +++
 nextflow.config       |  2 +-
 nextflow_schema.json  | 12 +++++-------
 workflows/funcscan.nf |  4 ++--
 4 files changed, 11 insertions(+), 10 deletions(-)

diff --git a/conf/modules.config b/conf/modules.config
index 19512cd5..73880298 100644
--- a/conf/modules.config
+++ b/conf/modules.config
@@ -91,6 +91,9 @@ process {
             enabled: params.save_databases,
             saveAs: { filename -> filename.equals('versions.yml') ? null : filename }
         ]
+        ext.args = [
+            params.annotation_bakta_db_light ? '--type light' : '--type full'
+        ].join(' ').trim()
     }
 
     withName: BAKTA_BAKTA {
diff --git a/nextflow.config b/nextflow.config
index 4a81ade8..b337ee6e 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -27,7 +27,7 @@ params {
     annotation_prodigal_forcenonsd          = false
 
     annotation_bakta_db                     = null
-    annotation_bakta_db_type                = null
+    annotation_bakta_db_light               = null
     annotation_bakta_mincontiglen           = 1
     annotation_bakta_translationtable       = 11
     annotation_bakta_gram                   = '?'
diff --git a/nextflow_schema.json b/nextflow_schema.json
index 507f32b3..44be5334 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -101,13 +101,11 @@
                     "description": "Specify a path to BAKTA database.",
                     "help_text": "Specify a path to a database that is prepared in a BAKTA format."
                 },
-                "annotation_bakta_db_type": {
-                    "type": "string",
-                    "description": "Toggle between full and light version of the Bakta database.",
+                "annotation_bakta_db_light": {
+                    "type": "boolean",
+                    "description": "Switch to light version of the Bakta database.",
                     "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results. If download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version by activating this flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database-download)\n\n>  Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`",
-                    "fa_icon": "fas fa-database",
-                    "enum": ["full", "light"],
-                    "default": "full"
+                    "fa_icon": "fas fa-database"
                 },
                 "annotation_bakta_mincontiglen": {
                     "type": "integer",
@@ -301,7 +299,7 @@
                 "annotation_prokka_centre": {
                     "type": "string",
                     "description": "Sequencing centre ID.",
-                    "default": null,
+                    "default": "None",
                     "fa_icon": "fas fa-map-marker-alt",
                     "help_text": "Add the sequencing center ID used in generating the raw sequences. This flag is typically requested in combination with the `--compliant` flag when contigs need to be renamed due to non-conforming contig headers. For more information please check Prokka [documentation](https://github.com/tseemann/prokka). \n\n> Modifies tool parameter(s):\n> - Prokka: `--centre`"
                 },
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index fb65f8c4..39d2ad7f 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -10,7 +10,7 @@ def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params)
 WorkflowFuncscan.initialise(params, log)
 
 // Check input path parameters to see if they exist
-def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db,
+def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db, params.annotation_bakta_db_light,
                             params.amp_hmmsearch_models, params.amp_ampcombi_db,
                             params.arg_amrfinderplus_db, params.arg_deeparg_data,
                             params.bgc_antismash_databases, params.bgc_antismash_installationdirectory,
@@ -186,7 +186,7 @@ workflow FUNCSCAN {
                     .fromPath( params.annotation_bakta_db )
                     .first()
             } else {
-                BAKTA_BAKTADBDOWNLOAD ( params.annotation_bakta_db_type )
+                BAKTA_BAKTADBDOWNLOAD ( )
                 ch_versions = ch_versions.mix( BAKTA_BAKTADBDOWNLOAD.out.versions )
                 ch_bakta_db = ( BAKTA_BAKTADBDOWNLOAD.out.db )
             }

From 1c9646908158fd6efb4c82249f897c4d61f157c0 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 3 Mar 2023 16:05:52 +0100
Subject: [PATCH 05/72] Update changelog

---
 CHANGELOG.md | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 2db23c47..6a868524 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,10 +7,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Added`
 
+- Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database.
+
 ### `Fixed`
 
+- Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows.
+
 ### `Dependencies`
 
+- Update Bakta to version 1.7.0
+
 ### `Deprecated`
 
 ## v1.0.1 - [2023-02-27]

From f567267d12e25b969078b0bc5b822d4eee8ba4c2 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 3 Mar 2023 16:11:50 +0100
Subject: [PATCH 06/72] Update changelog

---
 CHANGELOG.md | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 6a868524..31a7c60f 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,15 +7,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Added`
 
-- Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database.
+- [#233](https://github.com/nf-core/funcscan/pull/233) Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database.
 
 ### `Fixed`
 
-- Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows.
+- [#233](https://github.com/nf-core/funcscan/pull/233) Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows.
 
 ### `Dependencies`
 
-- Update Bakta to version 1.7.0
+- [#233](https://github.com/nf-core/funcscan/pull/233) Bumped bakta/bakta 1.6.1 -> 1.7.0
+- [#233](https://github.com/nf-core/funcscan/pull/233) Bumped bakta/baktadbdownload 1.6.1 -> 1.7.0
 
 ### `Deprecated`
 

From 9b4148f95e9e7363e5e024d51423514d35c594eb Mon Sep 17 00:00:00 2001
From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
Date: Fri, 3 Mar 2023 16:25:23 +0100
Subject: [PATCH 07/72] Fix PR number in Changelog

---
 CHANGELOG.md | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 31a7c60f..7f25549e 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,16 +7,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Added`
 
-- [#233](https://github.com/nf-core/funcscan/pull/233) Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database.
+- [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database.
 
 ### `Fixed`
 
-- [#233](https://github.com/nf-core/funcscan/pull/233) Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows.
+- [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows.
 
 ### `Dependencies`
 
-- [#233](https://github.com/nf-core/funcscan/pull/233) Bumped bakta/bakta 1.6.1 -> 1.7.0
-- [#233](https://github.com/nf-core/funcscan/pull/233) Bumped bakta/baktadbdownload 1.6.1 -> 1.7.0
+- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/bakta 1.6.1 -> 1.7.0
+- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/baktadbdownload 1.6.1 -> 1.7.0
 
 ### `Deprecated`
 

From 8eeb1800a106bcbf8c54a449733013d3a62ed2ff Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 8 Mar 2023 10:52:56 +0100
Subject: [PATCH 08/72] Reactivate DeepARG database downloading and tests as
 server is back up

---
 .github/workflows/ci.yml | 48 +++++++++++++++++++---------------------
 conf/test_full.config    |  5 +----
 docs/usage.md            |  2 --
 workflows/funcscan.nf    |  4 ----
 4 files changed, 24 insertions(+), 35 deletions(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index de14e1d1..78c53c40 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -71,31 +71,29 @@ jobs:
         run: |
           nextflow run ${GITHUB_WORKSPACE} -profile test_bgc,docker --outdir ./results ${{ matrix.parameters }}
 
-  ## DEACTIVATE CURRENTLY DUE TO EXTENDED DATABASE SERVER FAILURE
-  ## CAN REACTIVATE ONCE WORKING AGAIN
-  # test_deeparg:
-  #   name: Run pipeline with test data (DeepARG only workflow)
-  #   # Only run on push if this is the nf-core dev branch (merged PRs)
-  #   if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}"
-  #   runs-on: ubuntu-latest
-  #   strategy:
-  #     matrix:
-  #       NXF_VER:
-  #         - "22.10.1"
-  #         - "latest-everything"
-  #       parameters:
-  #         - "--annotation_tool prodigal"
-  #         - "--annotation_tool prokka"
+  test_deeparg:
+    name: Run pipeline with test data (DeepARG only workflow)
+    # Only run on push if this is the nf-core dev branch (merged PRs)
+    if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/funcscan') }}"
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        NXF_VER:
+          - "22.10.1"
+          - "latest-everything"
+        parameters:
+          - "--annotation_tool prodigal"
+          - "--annotation_tool prokka"
 
-  #   steps:
-  #     - name: Check out pipeline code
-  #       uses: actions/checkout@v2
+    steps:
+      - name: Check out pipeline code
+        uses: actions/checkout@v2
 
-  #     - name: Install Nextflow
-  #       uses: nf-core/setup-nextflow@v1
-  #       with:
-  #         version: "${{ matrix.NXF_VER }}"
+      - name: Install Nextflow
+        uses: nf-core/setup-nextflow@v1
+        with:
+          version: "${{ matrix.NXF_VER }}"
 
-  #     - name: Run pipeline with test data (DeepARG workflow)
-  #       run: |
-  #         nextflow run ${GITHUB_WORKSPACE} -profile test_deeparg,docker --outdir ./results ${{ matrix.parameters }}
+      - name: Run pipeline with test data (DeepARG workflow)
+        run: |
+          nextflow run ${GITHUB_WORKSPACE} -profile test_deeparg,docker --outdir ./results ${{ matrix.parameters }}
diff --git a/conf/test_full.config b/conf/test_full.config
index 9724cc55..b0f903e6 100644
--- a/conf/test_full.config
+++ b/conf/test_full.config
@@ -31,10 +31,7 @@ params {
 
     // ARG params
     run_arg_screening               = true
-    // Skip DeepARG has to be activated, because the database download is not working
-    // DeepARG developers have been contacted on preview of fixing download and possibility of depositing db in another repo
-    arg_skip_deeparg                = true
-    //TODO: arg_deeparg_data = 'path/to/deeparg/database'
+    arg_skip_deeparg                = false
 
     // BGC params
     run_bgc_screening               = true
diff --git a/docs/usage.md b/docs/usage.md
index 002014f2..b8500427 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -178,8 +178,6 @@ The downloaded database folder contains the AMR related files:
 
 DeepARG requires a database of potential antimicrobial resistance gene sequences based on a consensus from UNIPROT, CARD, and ARDB.
 
-> ⚠️ As of January 2023 the DeepARG database server is down! We have deactivated automated database downloading in the pipeline - you can try to download your own copy using the instructions below!
-
 nf-core/funcscan can download this database for you, however it is very slow and pipeline runtime will be improved if you download this separately and supply it to the pipeline.
 
 You can either:
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 55a50223..46e0e624 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -36,10 +36,6 @@ def fargene_classes_missing = fargene_user_classes - fargene_classes_valid
 
 if ( fargene_classes_missing.size() > 0 ) exit 1, "[nf-core/funcscan] ERROR: invalid class present in --arg_fargene_hmmodel. Please check input. Invalid class: ${fargene_classes_missing.join(', ')}"
 
-// Validate DeepARG inputs
-
-if ( params.run_arg_screening && !params.arg_skip_deeparg && !params.arg_deeparg_data ) exit 1, "[nf-core/funcscan] ERROR: DeepARG database server is currently broken. Automated download is not possible. Please see https://nf-co.re/funcscan/usage#deeparg for instructions on trying to download manually, or run with `--arg_skip_deeparg`."
-
 // Validate antiSMASH inputs
 // 1. Make sure that either both or none of the antiSMASH directories are supplied
 if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) exit 1, "[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead)."

From df33ef25d8740ee7e3e21dd2c4f9f6b378b5a3f2 Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 8 Mar 2023 10:55:46 +0100
Subject: [PATCH 09/72] Update CHANGELOG

---
 CHANGELOG.md | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 2db23c47..13cc42f4 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -9,6 +9,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Fixed`
 
+- [#237](https://github.com/nf-core/funcscan/pull/237) Reactivate DeepARG automatic database downloading and CI tests as server is now back up. (by @jfy133)
+
 ### `Dependencies`
 
 ### `Deprecated`

From 4b587379ad85999a2523ea2cc6e15ef98461ad9d Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 8 Mar 2023 14:10:58 +0100
Subject: [PATCH 10/72] Add dedicated AMP database downloading module

---
 bin/ampcombi_download.py        | 77 +++++++++++++++++++++++++++++++++
 modules/local/dramp_download.nf | 26 +++++++++++
 subworkflows/local/amp.nf       | 14 +++++-
 3 files changed, 115 insertions(+), 2 deletions(-)
 create mode 100755 bin/ampcombi_download.py
 create mode 100644 modules/local/dramp_download.nf

diff --git a/bin/ampcombi_download.py b/bin/ampcombi_download.py
new file mode 100755
index 00000000..8f0a99be
--- /dev/null
+++ b/bin/ampcombi_download.py
@@ -0,0 +1,77 @@
+#!/usr/bin/env python3
+
+#########################################
+# Authors: [Anan Ibrahim](https://github.com/brianjohnhaas), [Louisa Perelo](https://github.com/louperelo)
+# File: amp_database.py
+# Source: https://github.com/Darcy220606/AMPcombi/blob/main/ampcombi/amp_database.py
+# Source+commit: https://github.com/Darcy220606/AMPcombi/commit/a75bc00c32ecf873a133b18cf01f172ad9cf0d2d/ampcombi/amp_database.py
+# Download Date: 2023-03-08, commit: a75bc00c
+# This source code is licensed under the MIT license
+#########################################
+
+# TITLE: Download the DRAMP database if input db empty AND and make database compatible for diamond
+
+import pandas as pd
+import requests
+import os
+from datetime import datetime
+import subprocess
+from Bio import SeqIO
+import tempfile
+import shutil
+
+########################################
+#  FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT
+#########################################
+def download_DRAMP(db):
+    ##Download the (table) file and store it in a results directory
+    url = "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.xlsx"
+    r = requests.get(url, allow_redirects=True)
+    with open(db + "/" + "general_amps.xlsx", "wb") as f:
+        f.write(r.content)
+    ##Convert excel to tab sep file and write it to a file in the DRAMP_db directly with the date its downloaded
+    date = datetime.now().strftime("%Y_%m_%d")
+    ref_amps = pd.read_excel(db + "/" + r"general_amps.xlsx")
+    ref_amps.to_csv(db + "/" + f"general_amps_{date}.tsv", index=None, header=True, sep="\t")
+    ##Download the (fasta) file and store it in a results directory
+    urlfasta = (
+        "http://dramp.cpu-bioinfor.org/downloads/download.php?filename=download_data/DRAMP3.0_new/general_amps.fasta"
+    )
+    z = requests.get(urlfasta)
+    fasta_path = os.path.join(db + "/" + f"general_amps_{date}.fasta")
+    with open(fasta_path, "wb") as f:
+        f.write(z.content)
+    ##Cleaning step to remove ambigous aminoacids from sequences in the database (e.g. zeros and brackets)
+    new_fasta = db + "/" + f"general_amps_{date}_clean.fasta"
+    seq_record = SeqIO.parse(open(fasta_path), "fasta")
+    with open(new_fasta, "w") as f:
+        for record in seq_record:
+            id, sequence = record.id, str(record.seq)
+            letters = [
+                "A",
+                "C",
+                "D",
+                "E",
+                "F",
+                "G",
+                "H",
+                "I",
+                "K",
+                "L",
+                "M",
+                "N",
+                "P",
+                "Q",
+                "R",
+                "S",
+                "T",
+                "V",
+                "W",
+                ",Y",
+            ]
+            new = "".join(i for i in sequence if i in letters)
+            f.write(">" + id + "\n" + new + "\n")
+    return os.remove(fasta_path), os.remove(db + "/" + r"general_amps.xlsx")
+
+
+download_DRAMP("amp_ref_database")
diff --git a/modules/local/dramp_download.nf b/modules/local/dramp_download.nf
new file mode 100644
index 00000000..300cad10
--- /dev/null
+++ b/modules/local/dramp_download.nf
@@ -0,0 +1,26 @@
+process DRAMP_DOWNLOAD {
+    label 'process_single'
+
+    conda "bioconda::ampcombi=0.1.7"
+    container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
+        'https://depot.galaxyproject.org/singularity/ampcombi:0.1.7--pyhdfd78af_0':
+        'quay.io/biocontainers/ampcombi:0.1.7--pyhdfd78af_0' }"
+
+    output:
+    path "amp_ref_database/"    , emit: db
+    path "versions.yml"         , emit: versions
+
+    when:
+    task.ext.when == null || task.ext.when
+
+    script: // This script is bundled with the pipeline, in nf-core/funcscan/bin/
+    """
+    mkdir amp_ref_database/
+    ampcombi_download.py
+
+    cat <<-END_VERSIONS > versions.yml
+    "${task.process}":
+        ampcombi: \$(ampcombi --version | sed 's/ampcombi //')
+    END_VERSIONS
+    """
+}
diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index faed052c..90f6edbd 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -6,6 +6,7 @@ include { MACREL_CONTIGS                                            } from '../.
 include { HMMER_HMMSEARCH as AMP_HMMER_HMMSEARCH                    } from '../../modules/nf-core/hmmer/hmmsearch/main'
 include { AMPLIFY_PREDICT                                           } from '../../modules/nf-core/amplify/predict/main'
 include { AMPIR                                                     } from '../../modules/nf-core/ampir/main'
+include { DRAMP_DOWNLOAD                                            } from '../../modules/local/dramp_download'
 include { AMPCOMBI                                                  } from '../../modules/nf-core/ampcombi/main'
 include { GUNZIP as GUNZIP_MACREL ; GUNZIP as GUNZIP_HMMER          } from '../../modules/nf-core/gunzip/main'
 
@@ -78,14 +79,23 @@ workflow AMP {
 
     //AMPCOMBI
     ch_input_for_ampcombi = ch_ampresults_for_ampcombi
+        .dump(tag: "ampcombi_raw")
         .groupTuple()
-        .join( ch_faa_for_ampcombi )
+        .dump(tag: "ampcombi_group")
+        .join( ch_faa_for_ampcombi.dump(tag: "faa") )
+        .dump(tag: "ampcombi_join")
         .multiMap{
             input: [ it[0], it[1] ]
             faa: it[2]
         }
     // Checks if `--amp_database` is a user supplied path and if the path does not exist it goes to default, which downloads the DRAMP database once.
-    if ( params.amp_ampcombi_db ) { ch_ampcombi_input_db = Channel.fromPath( params.amp_ampcombi_db, checkIfExists: true ) } else { ch_ampcombi_input_db = [] }
+    if ( params.amp_ampcombi_db ) {
+        ch_ampcombi_input_db = Channel
+                                    .fromPath( params.amp_ampcombi_db, checkIfExists: true ) }
+    else {
+        DRAMP_DOWNLOAD()
+        ch_ampcombi_input_db = DRAMP_DOWNLOAD.out.db
+    }
 
     AMPCOMBI( ch_input_for_ampcombi.input, ch_input_for_ampcombi.faa, ch_ampcombi_input_db )
     ch_ampcombi_summaries = ch_ampcombi_summaries.mix(AMPCOMBI.out.csv)

From 9caa01715eee5d954db52ca4884f367b0f0cf57f Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 8 Mar 2023 14:11:07 +0100
Subject: [PATCH 11/72] update CHANGELOG

---
 CHANGELOG.md | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 2db23c47..fe25b6b0 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,6 +7,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Added`
 
+- [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user (by @jfy133)
+
 ### `Fixed`
 
 ### `Dependencies`

From fae2e838a56a12f7b1853aadfb788548a8a02de4 Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 8 Mar 2023 14:16:05 +0100
Subject: [PATCH 12/72] Heart of darkness

---
 bin/ampcombi_download.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/bin/ampcombi_download.py b/bin/ampcombi_download.py
index 8f0a99be..58b99693 100755
--- a/bin/ampcombi_download.py
+++ b/bin/ampcombi_download.py
@@ -20,6 +20,7 @@
 import tempfile
 import shutil
 
+
 ########################################
 #  FUNCTION: DOWNLOAD DRAMP DATABASE AND CLEAN IT
 #########################################

From 479708f39f8a7f68c57eadadfc66987f7d9e9c39 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 8 Mar 2023 15:11:07 +0100
Subject: [PATCH 13/72] Apply suggestions from code review

---
 CHANGELOG.md          | 9 +++++----
 docs/usage.md         | 4 ++--
 nextflow.config       | 2 +-
 nextflow_schema.json  | 6 +++---
 workflows/funcscan.nf | 6 +++---
 5 files changed, 14 insertions(+), 13 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 7f25549e..0a149a52 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,16 +7,17 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Added`
 
-- [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database.
+- [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database. The full version is generally recommended for best annotation results (see details in the parameter description). If download bandwidth, storage, memory, or run duration requirements become an issue, the user might want to switch to the light version. (by @jasmezz)
 
 ### `Fixed`
 
-- [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows.
+- [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows. (by @jasmezz)
+- Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_local` and updated all occurrences in all files (to disambiguate the difference to `annotation_bakta_db_light`). (by @jasmezz)
 
 ### `Dependencies`
 
-- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/bakta 1.6.1 -> 1.7.0
-- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/baktadbdownload 1.6.1 -> 1.7.0
+- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/bakta 1.6.1 -> 1.7.0 (by @jasmezz)
+- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/baktadbdownload 1.6.1 -> 1.7.0 (by @jasmezz)
 
 ### `Deprecated`
 
diff --git a/docs/usage.md b/docs/usage.md
index 002014f2..5a16bd9d 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -100,7 +100,7 @@ As a reference, we will describe below where and how you can obtain databases an
 
 nf-core/funcscan offers multiple tools for annotating input sequences. Bakta is a new tool touted as a bacteria-only successor to the well-established Prokka.
 
-To supply the required Bakta database (and not have the pipeline do that at every new run), use the flag `--annotation_bakta_db`. It must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
+To supply the required Bakta database (and not have the pipeline do that at every new run), use the flag `--annotation_bakta_db_local`. It must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
 
 Once downloaded this must be untarred:
 
@@ -111,7 +111,7 @@ tar xvzf db.tar.gz
 And then passed to the pipeline with:
 
 ```bash
---annotation_bakta_db /<path>/<to>/db/
+--annotation_bakta_db_local /<path>/<to>/db/
 ```
 
 > ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future.
diff --git a/nextflow.config b/nextflow.config
index b337ee6e..acb0c3e9 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -26,7 +26,7 @@ params {
     annotation_prodigal_transtable          = 11
     annotation_prodigal_forcenonsd          = false
 
-    annotation_bakta_db                     = null
+    annotation_bakta_db_local               = null
     annotation_bakta_db_light               = null
     annotation_bakta_mincontiglen           = 1
     annotation_bakta_translationtable       = 11
diff --git a/nextflow_schema.json b/nextflow_schema.json
index 44be5334..e5fa993c 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -94,7 +94,7 @@
             "description": "These parameters influence the annotation algorithm of Bacteria used by BAKTA.",
             "default": "",
             "properties": {
-                "annotation_bakta_db": {
+                "annotation_bakta_db_local": {
                     "type": "string",
                     "default": "None",
                     "fa_icon": "fas fa-database",
@@ -103,8 +103,8 @@
                 },
                 "annotation_bakta_db_light": {
                     "type": "boolean",
-                    "description": "Switch to light version of the Bakta database.",
-                    "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results. If download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version by activating this flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database-download)\n\n>  Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`",
+                    "description": "Download light version of the Bakta database if not supplying own database.",
+                    "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by activating the `annotation_bakta_db_light` flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n>  Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`",
                     "fa_icon": "fas fa-database"
                 },
                 "annotation_bakta_mincontiglen": {
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 39d2ad7f..9ba656eb 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -10,7 +10,7 @@ def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params)
 WorkflowFuncscan.initialise(params, log)
 
 // Check input path parameters to see if they exist
-def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db, params.annotation_bakta_db_light,
+def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db_local,
                             params.amp_hmmsearch_models, params.amp_ampcombi_db,
                             params.arg_amrfinderplus_db, params.arg_deeparg_data,
                             params.bgc_antismash_databases, params.bgc_antismash_installationdirectory,
@@ -181,9 +181,9 @@ workflow FUNCSCAN {
         }   else if ( params.annotation_tool == "bakta" ) {
 
             // BAKTA prepare download
-            if ( params.annotation_bakta_db ) {
+            if ( params.annotation_bakta_db_local ) {
                 ch_bakta_db = Channel
-                    .fromPath( params.annotation_bakta_db )
+                    .fromPath( params.annotation_bakta_db_local )
                     .first()
             } else {
                 BAKTA_BAKTADBDOWNLOAD ( )

From fc51f69e839a03a558c88e62934f166ad19aa46a Mon Sep 17 00:00:00 2001
From: "James A. Fellows Yates" <jfy133@gmail.com>
Date: Wed, 8 Mar 2023 15:13:26 +0100
Subject: [PATCH 14/72] Apply suggestions from code review

---
 subworkflows/local/amp.nf | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index 90f6edbd..7ef727b5 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -79,11 +79,8 @@ workflow AMP {
 
     //AMPCOMBI
     ch_input_for_ampcombi = ch_ampresults_for_ampcombi
-        .dump(tag: "ampcombi_raw")
         .groupTuple()
-        .dump(tag: "ampcombi_group")
-        .join( ch_faa_for_ampcombi.dump(tag: "faa") )
-        .dump(tag: "ampcombi_join")
+        .join( ch_faa_for_ampcombi )
         .multiMap{
             input: [ it[0], it[1] ]
             faa: it[2]

From 7b32bd653b4ba384d154ce1dc9c91bd2daaad4a8 Mon Sep 17 00:00:00 2001
From: darcy220606 <ananhamido@hotmail.com>
Date: Wed, 8 Mar 2023 18:08:28 +0100
Subject: [PATCH 15/72] fix macrel faa input

---
 subworkflows/local/amp.nf | 23 ++++++++++++++---------
 1 file changed, 14 insertions(+), 9 deletions(-)

diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index faed052c..765d8cf8 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -2,12 +2,12 @@
     Run AMP screening tools
 */
 
-include { MACREL_CONTIGS                                            } from '../../modules/nf-core/macrel/contigs/main'
-include { HMMER_HMMSEARCH as AMP_HMMER_HMMSEARCH                    } from '../../modules/nf-core/hmmer/hmmsearch/main'
-include { AMPLIFY_PREDICT                                           } from '../../modules/nf-core/amplify/predict/main'
-include { AMPIR                                                     } from '../../modules/nf-core/ampir/main'
-include { AMPCOMBI                                                  } from '../../modules/nf-core/ampcombi/main'
-include { GUNZIP as GUNZIP_MACREL ; GUNZIP as GUNZIP_HMMER          } from '../../modules/nf-core/gunzip/main'
+include { MACREL_CONTIGS                                                                        } from '../../modules/nf-core/macrel/contigs/main'
+include { HMMER_HMMSEARCH as AMP_HMMER_HMMSEARCH                                                } from '../../modules/nf-core/hmmer/hmmsearch/main'
+include { AMPLIFY_PREDICT                                                                       } from '../../modules/nf-core/amplify/predict/main'
+include { AMPIR                                                                                 } from '../../modules/nf-core/ampir/main'
+include { AMPCOMBI                                                                              } from '../../modules/nf-core/ampcombi/main'
+include { GUNZIP as GUNZIP_MACREL_PRED ; GUNZIP as GUNZIP_HMMER  ; GUNZIP as GUNZIP_MACREL_ORFS } from '../../modules/nf-core/gunzip/main'
 
 workflow AMP {
     take:
@@ -18,6 +18,7 @@ workflow AMP {
     ch_versions                    = Channel.empty()
     ch_ampresults_for_ampcombi     = Channel.empty()
     ch_ampcombi_summaries          = Channel.empty()
+    ch_macrel_faa                  = Channel.empty()
 
     // When adding new tool that requires FAA, make sure to update conditions
     // in funcscan.nf around annotation and AMP subworkflow execution
@@ -38,9 +39,13 @@ workflow AMP {
     if ( !params.amp_skip_macrel ) {
         MACREL_CONTIGS ( contigs )
         ch_versions = ch_versions.mix(MACREL_CONTIGS.out.versions)
-        GUNZIP_MACREL ( MACREL_CONTIGS.out.amp_prediction )
-        ch_versions = ch_versions.mix(GUNZIP_MACREL.out.versions)
-        ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(GUNZIP_MACREL.out.gunzip)
+        GUNZIP_MACREL_PRED ( MACREL_CONTIGS.out.amp_prediction )
+        GUNZIP_MACREL_ORFS ( MACREL_CONTIGS.out.all_orfs )
+        ch_versions = ch_versions.mix(GUNZIP_MACREL_PRED.out.versions)
+        ch_versions = ch_versions.mix(GUNZIP_MACREL_ORFS.out.versions)
+        ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(GUNZIP_MACREL_PRED.out.gunzip)
+        ch_macrel_faa = ch_macrel_faa.mix(GUNZIP_MACREL_ORFS.out.gunzip)
+        ch_faa_for_ampcombi = ch_faa_for_ampcombi.mix(ch_macrel_faa)
     }
 
     // AMPIR

From b965e86ab71d512c9cc06ef01f950bd63e51272c Mon Sep 17 00:00:00 2001
From: darcy220606 <ananhamido@hotmail.com>
Date: Wed, 8 Mar 2023 18:16:40 +0100
Subject: [PATCH 16/72] added the changes to changelog.md

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 13cc42f4..974995fb 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -10,6 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### `Fixed`
 
 - [#237](https://github.com/nf-core/funcscan/pull/237) Reactivate DeepARG automatic database downloading and CI tests as server is now back up. (by @jfy133)
+- [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own. (by @Darcy220606)
 
 ### `Dependencies`
 

From 2fdec25fe5a39d969b2f7cbd8b237a8181bafd0c Mon Sep 17 00:00:00 2001
From: louperelo <louisa.perelo@qbic.uni-tuebingen.de>
Date: Thu, 9 Mar 2023 11:38:59 +0100
Subject: [PATCH 17/72] compress ampcombi_complete_summary.csv

---
 conf/modules.config                  |  8 +++++
 modules.json                         |  5 +++
 modules/nf-core/tabix/bgzip/main.nf  | 54 ++++++++++++++++++++++++++++
 modules/nf-core/tabix/bgzip/meta.yml | 47 ++++++++++++++++++++++++
 nextflow.config                      |  2 +-
 subworkflows/local/amp.nf            | 11 +++++-
 6 files changed, 125 insertions(+), 2 deletions(-)
 create mode 100644 modules/nf-core/tabix/bgzip/main.nf
 create mode 100644 modules/nf-core/tabix/bgzip/meta.yml

diff --git a/conf/modules.config b/conf/modules.config
index 345e4b64..89c62af3 100644
--- a/conf/modules.config
+++ b/conf/modules.config
@@ -454,6 +454,14 @@ process {
         ext.args =  "--tooldict '${ext.tooldict}' --cutoff ${params.amp_ampcombi_cutoff}"
     }
 
+    withName: TABIX_BGZIP {
+        publishDir = [
+            path: { "${params.outdir}/reports/ampcombi" },
+            mode: params.publish_dir_mode,
+            saveAs: { filename -> filename.equals('versions.yml') ? null : filename }
+        ]
+    }
+
     withName: COMBGC {
         publishDir = [
             path: { "${params.outdir}/reports/combgc" },
diff --git a/modules.json b/modules.json
index 5dcad8af..9cd43e1c 100644
--- a/modules.json
+++ b/modules.json
@@ -166,6 +166,11 @@
                         "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
                         "installed_by": ["modules"]
                     },
+                    "tabix/bgzip": {
+                        "branch": "master",
+                        "git_sha": "90294980a903ecebd99ac31d8b6c66af48fa8259",
+                        "installed_by": ["modules"]
+                    },
                     "untar": {
                         "branch": "master",
                         "git_sha": "cc1f997fab6d8fde5dc0e6e2a310814df5b53ce7",
diff --git a/modules/nf-core/tabix/bgzip/main.nf b/modules/nf-core/tabix/bgzip/main.nf
new file mode 100644
index 00000000..6dd4e202
--- /dev/null
+++ b/modules/nf-core/tabix/bgzip/main.nf
@@ -0,0 +1,54 @@
+process TABIX_BGZIP {
+    tag "$meta.id"
+    label 'process_single'
+
+    conda "bioconda::tabix=1.11"
+    container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
+        'https://depot.galaxyproject.org/singularity/tabix:1.11--hdfd78af_0' :
+        'quay.io/biocontainers/tabix:1.11--hdfd78af_0' }"
+
+    input:
+    tuple val(meta), path(input)
+
+    output:
+    tuple val(meta), path("${output}")    , emit: output
+    tuple val(meta), path("${output}.gzi"), emit: gzi, optional: true
+    path  "versions.yml"                  , emit: versions
+
+    when:
+    task.ext.when == null || task.ext.when
+
+    script:
+    def args = task.ext.args ?: ''
+    prefix   = task.ext.prefix ?: "${meta.id}"
+    in_bgzip = ["gz", "bgz", "bgzf"].contains(input.getExtension())
+    extension = in_bgzip ? input.getBaseName().tokenize(".")[-1] : input.getExtension()
+    output   = in_bgzip ? "${prefix}.${extension}" : "${prefix}.${extension}.gz"
+    command = in_bgzip ? '-d' : ''
+    // Name the index according to $prefix, unless a name has been requested
+    if ((args.matches("(^| )-i\\b") || args.matches("(^| )--index(\$| )")) && !args.matches("(^| )-I\\b") && !args.matches("(^| )--index-name\\b")) {
+        args = args + " -I ${output}.gzi"
+    }
+    """
+    bgzip $command -c $args -@${task.cpus} $input > ${output}
+
+    cat <<-END_VERSIONS > versions.yml
+    "${task.process}":
+        tabix: \$(echo \$(tabix -h 2>&1) | sed 's/^.*Version: //; s/ .*\$//')
+    END_VERSIONS
+    """
+
+    stub:
+    prefix   = task.ext.prefix ?: "${meta.id}"
+    in_bgzip = ["gz", "bgz", "bgzf"].contains(input.getExtension())
+    output   = in_bgzip ? input.getBaseName() : "${prefix}.${input.getExtension()}.gz"
+
+    """
+    touch ${output}
+
+    cat <<-END_VERSIONS > versions.yml
+    "${task.process}":
+        tabix: \$(echo \$(tabix -h 2>&1) | sed 's/^.*Version: //; s/ .*\$//')
+    END_VERSIONS
+    """
+}
diff --git a/modules/nf-core/tabix/bgzip/meta.yml b/modules/nf-core/tabix/bgzip/meta.yml
new file mode 100644
index 00000000..c3ea2107
--- /dev/null
+++ b/modules/nf-core/tabix/bgzip/meta.yml
@@ -0,0 +1,47 @@
+name: tabix_bgzip
+description: Compresses/decompresses files
+keywords:
+  - compress
+  - decompress
+  - bgzip
+  - tabix
+tools:
+  - bgzip:
+      description: |
+        Bgzip compresses or decompresses files in a similar manner to, and compatible with, gzip.
+      homepage: https://www.htslib.org/doc/tabix.html
+      documentation: http://www.htslib.org/doc/bgzip.html
+      doi: 10.1093/bioinformatics/btp352
+      licence: ["MIT"]
+input:
+  - meta:
+      type: map
+      description: |
+        Groovy Map containing sample information
+        e.g. [ id:'test', single_end:false ]
+  - input:
+      type: file
+      description: file to compress or to decompress
+output:
+  - meta:
+      type: map
+      description: |
+        Groovy Map containing sample information
+        e.g. [ id:'test', single_end:false ]
+  - output:
+      type: file
+      description: Output compressed/decompressed file
+      pattern: "*."
+  - gzi:
+      type: file
+      description: Optional gzip index file for compressed inputs
+      pattern: "*.gzi"
+  - versions:
+      type: file
+      description: File containing software versions
+      pattern: "versions.yml"
+authors:
+  - "@joseespinosa"
+  - "@drpatelh"
+  - "@maxulysse"
+  - "@nvnieuwk"
diff --git a/nextflow.config b/nextflow.config
index f8562c09..72180a81 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -339,7 +339,7 @@ dag {
 
 manifest {
     name            = 'nf-core/funcscan'
-    author          = """Jasmin Frangenberg, Anan Ibrahim, James A. Fellows Yates"""
+    author          = """Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates"""
     homePage        = 'https://github.com/nf-core/funcscan'
     description     = """Pipeline for screening for functional components of assembled contigs"""
     mainScript      = 'main.nf'
diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index faed052c..2070105b 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -8,6 +8,8 @@ include { AMPLIFY_PREDICT                                           } from '../.
 include { AMPIR                                                     } from '../../modules/nf-core/ampir/main'
 include { AMPCOMBI                                                  } from '../../modules/nf-core/ampcombi/main'
 include { GUNZIP as GUNZIP_MACREL ; GUNZIP as GUNZIP_HMMER          } from '../../modules/nf-core/gunzip/main'
+include { TABIX_BGZIP                                               } from '../../modules/nf-core/tabix/bgzip/main'
+
 
 workflow AMP {
     take:
@@ -96,7 +98,14 @@ workflow AMP {
                 input: [ it[0] ]
                 summary: it[1]
             }
-    ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', storeDir: "${params.outdir}/reports/ampcombi", keepHeader:true)
+    //ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', storeDir: "${params.outdir}/reports/ampcombi", keepHeader:true)
+    ch_ampcombi_complete_summary = ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true)
+    //ch_summary_id = Channel.of(['id':'ampcombi_complete_summary'])
+    //ch_summary_id.dump(tag:'summary_id')
+    //ch_tabix_input = ch_summary_id.join(ch_ampcombi_complete_summary)
+    ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary']).combine(ch_ampcombi_complete_summary)
+    ch_tabix_input.dump(tag:'ampsummary')
+    TABIX_BGZIP(ch_tabix_input)
 
     emit:
     versions = ch_versions

From 42330564d5e0f06d3a7169b4f5bf3f76ddecd02f Mon Sep 17 00:00:00 2001
From: louperelo <louisa.perelo@qbic.uni-tuebingen.de>
Date: Thu, 9 Mar 2023 11:53:29 +0100
Subject: [PATCH 18/72] update changelog.md and output.md

---
 CHANGELOG.md   | 2 +-
 docs/output.md | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 2db23c47..c00b0229 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -8,7 +8,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### `Added`
 
 ### `Fixed`
-
+- [#243](https://github.com/nf-core/funcscan/pull/243) Compress the ampcombi_complete_summary.csv in the output directory (by @louperelo)
 ### `Dependencies`
 
 ### `Deprecated`
diff --git a/docs/output.md b/docs/output.md
index 2c25b1fe..84cccff2 100644
--- a/docs/output.md
+++ b/docs/output.md
@@ -384,7 +384,7 @@ Output Summaries:
 <summary>Output files</summary>
 
 - `ampcombi/`
-  - `ampcombi_complete_summary.csv`: summarised output from all AMP workflow tools (except hmmer_hmmsearch) in csv format
+  - `ampcombi_complete_summary.csv.gz`: summarised output from all AMP workflow tools (except hmmer_hmmsearch) in compressed csv format
   - `ampcombi.log`: a log file generated by ampcombi
   - `*_ampcombi.csv`: summarised output in csv for each sample
   - `*_amp.faa*`: fasta file containing the amino acid sequences for all AMP hits for each sample

From d7bf3480243695148dd75b871f378dc346b5178e Mon Sep 17 00:00:00 2001
From: louperelo <louisa.perelo@qbic.uni-tuebingen.de>
Date: Thu, 9 Mar 2023 12:02:57 +0100
Subject: [PATCH 19/72] clean up code

---
 subworkflows/local/amp.nf | 11 ++++-------
 1 file changed, 4 insertions(+), 7 deletions(-)

diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index 2070105b..5d24cda1 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -98,13 +98,10 @@ workflow AMP {
                 input: [ it[0] ]
                 summary: it[1]
             }
-    //ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', storeDir: "${params.outdir}/reports/ampcombi", keepHeader:true)
-    ch_ampcombi_complete_summary = ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true)
-    //ch_summary_id = Channel.of(['id':'ampcombi_complete_summary'])
-    //ch_summary_id.dump(tag:'summary_id')
-    //ch_tabix_input = ch_summary_id.join(ch_ampcombi_complete_summary)
-    ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary']).combine(ch_ampcombi_complete_summary)
-    ch_tabix_input.dump(tag:'ampsummary')
+    
+    ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary'])
+        .combine(ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true))
+    
     TABIX_BGZIP(ch_tabix_input)
 
     emit:

From fadd0132bd7992e66028bc88bb72eef67178489b Mon Sep 17 00:00:00 2001
From: louperelo <louisa.perelo@qbic.uni-tuebingen.de>
Date: Thu, 9 Mar 2023 14:37:44 +0100
Subject: [PATCH 20/72] fix linting error

---
 LICENSE                                 |  2 +-
 assets/methods_description_template.yml | 25 -------------------------
 2 files changed, 1 insertion(+), 26 deletions(-)
 delete mode 100644 assets/methods_description_template.yml

diff --git a/LICENSE b/LICENSE
index 076b7ed6..a5c91c03 100644
--- a/LICENSE
+++ b/LICENSE
@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) Jasmin Frangenberg, Anan Ibrahim, James A. Fellows Yates
+Copyright (c) Jasmin Frangenberg, Anan Ibrahim, Louisa Perelo, Moritz E. Beber, James A. Fellows Yates
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal
diff --git a/assets/methods_description_template.yml b/assets/methods_description_template.yml
deleted file mode 100644
index 450fdf91..00000000
--- a/assets/methods_description_template.yml
+++ /dev/null
@@ -1,25 +0,0 @@
-id: "nf-core-funcscan-methods-description"
-description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication."
-section_name: "nf-core/funcscan Methods Description"
-section_href: "https://github.com/nf-core/funcscan"
-plot_type: "html"
-## TODO nf-core: Update the HTML below to your prefered methods description, e.g. add publication citation for this pipeline
-## You inject any metadata in the Nextflow '${workflow}' object
-data: |
-  <h4>Methods</h4>
-  <p>Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (<a href="https://doi.org/10.1038/s41587-020-0439-x">Ewels <em>et al.</em>, 2020</a>).</p>
-  <p>The pipeline was executed with Nextflow v${workflow.nextflow.version} (<a href="https://doi.org/10.1038/nbt.3820">Di Tommaso <em>et al.</em>, 2017</a>) with the following command:</p>
-  <pre><code>${workflow.commandLine}</code></pre>
-  <h4>References</h4>
-  <ul>
-    <li>Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. <a href="https://doi.org/10.1038/nbt.3820">https://doi.org/10.1038/nbt.3820</a></li>
-    <li>Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. <a href="https://doi.org/10.1038/s41587-020-0439-x">https://doi.org/10.1038/s41587-020-0439-x</a></li>
-  </ul>
-  <div class="alert alert-info">
-    <h5>Notes:</h5>
-    <ul>
-      ${nodoi_text}
-      <li>The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!</li>
-      <li>You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.</li>
-    </ul>
-  </div>

From 899570588658468d0f304106288f8353dadb5459 Mon Sep 17 00:00:00 2001
From: louperelo <louisa.perelo@qbic.uni-tuebingen.de>
Date: Thu, 9 Mar 2023 15:52:39 +0100
Subject: [PATCH 21/72] fix method_description_template.yml

---
 assets/methods_description_template.yml | 25 +++++++++++++++++++++++++
 1 file changed, 25 insertions(+)
 create mode 100644 assets/methods_description_template.yml

diff --git a/assets/methods_description_template.yml b/assets/methods_description_template.yml
new file mode 100644
index 00000000..450fdf91
--- /dev/null
+++ b/assets/methods_description_template.yml
@@ -0,0 +1,25 @@
+id: "nf-core-funcscan-methods-description"
+description: "Suggested text and references to use when describing pipeline usage within the methods section of a publication."
+section_name: "nf-core/funcscan Methods Description"
+section_href: "https://github.com/nf-core/funcscan"
+plot_type: "html"
+## TODO nf-core: Update the HTML below to your prefered methods description, e.g. add publication citation for this pipeline
+## You inject any metadata in the Nextflow '${workflow}' object
+data: |
+  <h4>Methods</h4>
+  <p>Data was processed using nf-core/funcscan v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (<a href="https://doi.org/10.1038/s41587-020-0439-x">Ewels <em>et al.</em>, 2020</a>).</p>
+  <p>The pipeline was executed with Nextflow v${workflow.nextflow.version} (<a href="https://doi.org/10.1038/nbt.3820">Di Tommaso <em>et al.</em>, 2017</a>) with the following command:</p>
+  <pre><code>${workflow.commandLine}</code></pre>
+  <h4>References</h4>
+  <ul>
+    <li>Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. <a href="https://doi.org/10.1038/nbt.3820">https://doi.org/10.1038/nbt.3820</a></li>
+    <li>Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. <a href="https://doi.org/10.1038/s41587-020-0439-x">https://doi.org/10.1038/s41587-020-0439-x</a></li>
+  </ul>
+  <div class="alert alert-info">
+    <h5>Notes:</h5>
+    <ul>
+      ${nodoi_text}
+      <li>The command above does not include parameters contained in any configs or profiles that may have been used. Ensure the config file is also uploaded with your publication!</li>
+      <li>You should also cite all software used within this run. Check the "Software Versions" of this report to get version information.</li>
+    </ul>
+  </div>

From 41ce8f38b09b482b8a3f27754690d42bd6e5bdf2 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 10 Mar 2023 10:53:08 +0100
Subject: [PATCH 22/72] Apply suggestions from code review

---
 CHANGELOG.md          | 11 ++++++-----
 conf/modules.config   |  2 +-
 docs/usage.md         |  4 ++--
 nextflow.config       |  4 ++--
 nextflow_schema.json  | 13 +++++++------
 workflows/funcscan.nf |  6 +++---
 6 files changed, 21 insertions(+), 19 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index d844d560..e5e74da0 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,18 +7,19 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Added`
 
-- [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_light` to be able to switch between downloading either light (1.3 GB) or full (33.1 GB) versions of the Bakta database. The full version is generally recommended for best annotation results (see details in the parameter description). If download bandwidth, storage, memory, or run duration requirements become an issue, the user might want to switch to the light version. (by @jasmezz)
+- [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
 
 ### `Fixed`
 
 - [#237](https://github.com/nf-core/funcscan/pull/237) Reactivate DeepARG automatic database downloading and CI tests as server is now back up. (by @jfy133)
-- [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off Bakta annotation steps by default which are irrelevant for the three pipeline workflows. (by @jasmezz)
-- [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_local` and updated all occurrences in all files (to disambiguate the difference to `annotation_bakta_db_light`). (by @jasmezz)
+- [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off pipeline-irrelevant Bakta annotation steps by default. (by @jasmezz)
+- [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)
 
 ### `Dependencies`
 
-- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/bakta 1.6.1 -> 1.7.0 (by @jasmezz)
-- [#235](https://github.com/nf-core/funcscan/pull/235) Bumped bakta/baktadbdownload 1.6.1 -> 1.7.0 (by @jasmezz)
+| Tool  | Previous version | New version |
+| ------| ---------------- | ----------- |
+| Bakta | 1.6.1            | 1.7.0       |
 
 ### `Deprecated`
 
diff --git a/conf/modules.config b/conf/modules.config
index 73880298..4fb1d660 100644
--- a/conf/modules.config
+++ b/conf/modules.config
@@ -92,7 +92,7 @@ process {
             saveAs: { filename -> filename.equals('versions.yml') ? null : filename }
         ]
         ext.args = [
-            params.annotation_bakta_db_light ? '--type light' : '--type full'
+            "--type ${params.annotation_bakta_db_downloadtype}"
         ].join(' ').trim()
     }
 
diff --git a/docs/usage.md b/docs/usage.md
index f01348d0..22860324 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -100,7 +100,7 @@ As a reference, we will describe below where and how you can obtain databases an
 
 nf-core/funcscan offers multiple tools for annotating input sequences. Bakta is a new tool touted as a bacteria-only successor to the well-established Prokka.
 
-To supply the required Bakta database (and not have the pipeline do that at every new run), use the flag `--annotation_bakta_db_local`. It must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
+To supply the preferred Bakta database (and not have the pipeline do that at every new run), use the flag `--annotation_bakta_db_localpath`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
 
 Once downloaded this must be untarred:
 
@@ -111,7 +111,7 @@ tar xvzf db.tar.gz
 And then passed to the pipeline with:
 
 ```bash
---annotation_bakta_db_local /<path>/<to>/db/
+--annotation_bakta_db_localpath /<path>/<to>/db/
 ```
 
 > ℹ️ The flag `--save_databases` saves the pipeline-downloaded databases in your results directory. You can then move these to a central cache directory of your choice for re-use in the future.
diff --git a/nextflow.config b/nextflow.config
index acb0c3e9..18dea537 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -26,8 +26,8 @@ params {
     annotation_prodigal_transtable          = 11
     annotation_prodigal_forcenonsd          = false
 
-    annotation_bakta_db_local               = null
-    annotation_bakta_db_light               = null
+    annotation_bakta_db_localpath           = null
+    annotation_bakta_db_downloadtype        = 'full'
     annotation_bakta_mincontiglen           = 1
     annotation_bakta_translationtable       = 11
     annotation_bakta_gram                   = '?'
diff --git a/nextflow_schema.json b/nextflow_schema.json
index e5fa993c..1a180ad2 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -94,18 +94,19 @@
             "description": "These parameters influence the annotation algorithm of Bacteria used by BAKTA.",
             "default": "",
             "properties": {
-                "annotation_bakta_db_local": {
+                "annotation_bakta_db_localpath": {
                     "type": "string",
                     "default": "None",
                     "fa_icon": "fas fa-database",
                     "description": "Specify a path to BAKTA database.",
                     "help_text": "Specify a path to a database that is prepared in a BAKTA format."
                 },
-                "annotation_bakta_db_light": {
-                    "type": "boolean",
-                    "description": "Download light version of the Bakta database if not supplying own database.",
-                    "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by activating the `annotation_bakta_db_light` flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n>  Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`",
-                    "fa_icon": "fas fa-database"
+                "annotation_bakta_db_downloadtype": {
+                    "type": "string",
+                    "description": "Download full or light version of the Bakta database if not supplying own database.",
+                    "help_text": "If you want the pipeline to download the Bakta database for you, you can choose between the full (33.1 GB) and light (1.3 GB) version. The full version is generally recommended for best annotation results, because it contains all of these:\n\n- UPS: unique protein sequences identified via length and MD5 hash digests (100% coverage & 100% sequence identity)\n- IPS: identical protein sequences comprising seeds of UniProt's UniRef100 protein sequence clusters\n- PSC: protein sequences clusters comprising seeds of UniProt's UniRef90 protein sequence clusters\n- PSCC: protein sequences clusters of clusters comprising annotations of UniProt's UniRef50 protein sequence clusters\n\nIf download bandwidth, storage, memory, or run duration requirements become an issue, go for the light version (which only contains PSCCs) by modifying the `annotation_bakta_db_downloadtype` flag.\nMore details can be found in the [documentation](https://github.com/oschwengers/bakta#database)\n\n>  Modifies tool parameter(s):\n> - BAKTA_DBDOWNLOAD: `--type`",
+                    "fa_icon": "fas fa-database",
+                    "enum": ["full", "light"]
                 },
                 "annotation_bakta_mincontiglen": {
                     "type": "integer",
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 5c007b96..f2ba5bce 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -10,7 +10,7 @@ def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params)
 WorkflowFuncscan.initialise(params, log)
 
 // Check input path parameters to see if they exist
-def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db_local,
+def checkPathParamList = [ params.input, params.multiqc_config, params.annotation_bakta_db_localpath,
                             params.amp_hmmsearch_models, params.amp_ampcombi_db,
                             params.arg_amrfinderplus_db, params.arg_deeparg_data,
                             params.bgc_antismash_databases, params.bgc_antismash_installationdirectory,
@@ -177,9 +177,9 @@ workflow FUNCSCAN {
         }   else if ( params.annotation_tool == "bakta" ) {
 
             // BAKTA prepare download
-            if ( params.annotation_bakta_db_local ) {
+            if ( params.annotation_bakta_db_localpath ) {
                 ch_bakta_db = Channel
-                    .fromPath( params.annotation_bakta_db_local )
+                    .fromPath( params.annotation_bakta_db_localpath )
                     .first()
             } else {
                 BAKTA_BAKTADBDOWNLOAD ( )

From 3bebde1955f94f31eb7e339ace84fe5e212540ee Mon Sep 17 00:00:00 2001
From: nf-core-bot <core@nf-co.re>
Date: Fri, 10 Mar 2023 10:08:51 +0000
Subject: [PATCH 23/72] [automated] Fix linting with Prettier

---
 CHANGELOG.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index e5e74da0..226ec419 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -18,7 +18,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### `Dependencies`
 
 | Tool  | Previous version | New version |
-| ------| ---------------- | ----------- |
+| ----- | ---------------- | ----------- |
 | Bakta | 1.6.1            | 1.7.0       |
 
 ### `Deprecated`

From 86c11b014cdc2601e796ee33ff94ec4e8f6e42f8 Mon Sep 17 00:00:00 2001
From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
Date: Fri, 10 Mar 2023 17:03:14 +0100
Subject: [PATCH 24/72] Suggestion from PR review [skip ci]

Co-authored-by: James A. Fellows Yates <jfy133@gmail.com>
---
 docs/usage.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/usage.md b/docs/usage.md
index 22860324..17db342e 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -100,7 +100,7 @@ As a reference, we will describe below where and how you can obtain databases an
 
 nf-core/funcscan offers multiple tools for annotating input sequences. Bakta is a new tool touted as a bacteria-only successor to the well-established Prokka.
 
-To supply the preferred Bakta database (and not have the pipeline do that at every new run), use the flag `--annotation_bakta_db_localpath`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
+To supply the preferred Bakta database (and not have the pipeline download at every new run), use the flag `--annotation_bakta_db_localpath`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
 
 Once downloaded this must be untarred:
 

From cab24bdac83130ce1ac8e188d32b5e54f7b0ec34 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 27 Mar 2023 12:13:13 +0200
Subject: [PATCH 25/72] Update workflow files

---
 subworkflows/local/amp.nf         | 2 +-
 subworkflows/local/bgc.nf         | 2 +-
 subworkflows/local/input_check.nf | 2 +-
 workflows/funcscan.nf             | 8 ++++----
 4 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index 2a02720d..4b9a5338 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -55,7 +55,7 @@ workflow AMP {
 
     // HMMSEARCH
     if ( !params.amp_skip_hmmsearch ) {
-        if ( params.amp_hmmsearch_models ) { ch_amp_hmm_models = Channel.fromPath( params.amp_hmmsearch_models, checkIfExists: true ) } else { exit 1, '[nf-core/funcscan] error: hmm model files not found for --amp_hmmsearch_models! Please check input.' }
+        if ( params.amp_hmmsearch_models ) { ch_amp_hmm_models = Channel.fromPath( params.amp_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --amp_hmmsearch_models! Please check input.') }
 
         ch_amp_hmm_models_meta = ch_amp_hmm_models
             .map {
diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf
index 641a13a4..44888544 100644
--- a/subworkflows/local/bgc.nf
+++ b/subworkflows/local/bgc.nf
@@ -156,7 +156,7 @@ workflow BGC {
 
     // HMMSEARCH
     if ( !params.bgc_skip_hmmsearch ) {
-        if ( params.bgc_hmmsearch_models ) { ch_bgc_hmm_models = Channel.fromPath( params.bgc_hmmsearch_models, checkIfExists: true ) } else { exit 1, '[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.' }
+        if ( params.bgc_hmmsearch_models ) { ch_bgc_hmm_models = Channel.fromPath( params.bgc_hmmsearch_models, checkIfExists: true ) } else { error('[nf-core/funcscan] error: hmm model files not found for --bgc_hmmsearch_models! Please check input.') }
 
         ch_bgc_hmm_models_meta = ch_bgc_hmm_models
             .map {
diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf
index 85b435b7..d97e91e7 100644
--- a/subworkflows/local/input_check.nf
+++ b/subworkflows/local/input_check.nf
@@ -27,7 +27,7 @@ def create_input_channels(LinkedHashMap row) {
 
     def array = []
     if (!file(row.fasta).exists()) {
-        exit 1, "[funscan] error: please check input samplesheet. FASTA file does not exist for: \n${row.fasta}"
+        error("[funscan] error: please check input samplesheet. FASTA file does not exist for: \n${row.fasta}")
     } else {
         array = [ meta, file(row.fasta) ]
     }
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index f2ba5bce..253208ca 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -18,7 +18,7 @@ def checkPathParamList = [ params.input, params.multiqc_config, params.annotatio
 for (param in checkPathParamList) { if (param) { file(param, checkIfExists: true) } }
 
 // Check mandatory parameters
-if (params.input) { ch_input = file(params.input) } else { exit 1, 'Input samplesheet not specified!' }
+if (params.input) { ch_input = file(params.input) } else { error("Input samplesheet not specified!") }
 
 // Validate fARGene inputs
 // Split input into array, find the union with our valid classes, extract only
@@ -34,17 +34,17 @@ def fargene_user_classes = fargene_classes.tokenize(',')
 def fargene_classes_valid = fargene_user_classes.intersect( fargene_valid_classes )
 def fargene_classes_missing = fargene_user_classes - fargene_classes_valid
 
-if ( fargene_classes_missing.size() > 0 ) exit 1, "[nf-core/funcscan] ERROR: invalid class present in --arg_fargene_hmmodel. Please check input. Invalid class: ${fargene_classes_missing.join(', ')}"
+if ( fargene_classes_missing.size() > 0 ) error("[nf-core/funcscan] ERROR: invalid class present in --arg_fargene_hmmodel. Please check input. Invalid class: ${fargene_classes_missing.join(', ')}")
 
 // Validate antiSMASH inputs
 // 1. Make sure that either both or none of the antiSMASH directories are supplied
-if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) exit 1, "[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead)."
+if ( ( params.run_bgc_screening && !params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash) || ( params.run_bgc_screening && params.bgc_antismash_databases && !params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) ) error("[nf-core/funcscan] ERROR: You supplied either the antiSMASH database or its installation directory, but not both. Please either supply both directories or none (letting the pipeline download them instead).")
 
 // 2. If both are supplied: Exit if we have a name collision error
 else if ( params.run_bgc_screening && params.bgc_antismash_databases && params.bgc_antismash_installationdirectory && !params.bgc_skip_antismash ) {
     antismash_database_dir = new File(params.bgc_antismash_databases)
     antismash_install_dir = new File(params.bgc_antismash_installationdirectory)
-    if ( antismash_database_dir.name == antismash_install_dir.name ) exit 1, "[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory:      "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory:  " + antismash_install_dir.parent + "/antismash_dir"
+    if ( antismash_database_dir.name == antismash_install_dir.name ) error("[nf-core/funcscan] ERROR: Your supplied antiSMASH database and installation directories have identical names: \"" + antismash_install_dir.name + "\".\nPlease make sure to name them differently, for example:\n - Database directory:      "+ antismash_database_dir.parent + "/antismash_db\n - Installation directory:  " + antismash_install_dir.parent + "/antismash_dir")
 }
 
 // 3. Give warning if not using container system assuming conda

From d5248318424877f3a82ee9d32f17f9f134e692c6 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 27 Mar 2023 12:18:23 +0200
Subject: [PATCH 26/72] Update changelog

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 3fb2337c..fa93e97d 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -16,6 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#237](https://github.com/nf-core/funcscan/pull/237) Reactivate DeepARG automatic database downloading and CI tests as server is now back up. (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off pipeline-irrelevant Bakta annotation steps by default. (by @jasmezz)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)
+- [#248](https://github.com/nf-core/funcscan/pull/248) Applied best-practice `error("message")` to all (sub)workflow files. (by @jasmezz)
 
 ### `Dependencies`
 

From 063db6f4a0ab178b71fc3d79f53c5d490100014d Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 27 Mar 2023 13:28:38 +0200
Subject: [PATCH 27/72] Need some commit to re-start GHA

---
 subworkflows/local/amp.nf | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index 4b9a5338..34eed9f1 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -104,7 +104,7 @@ workflow AMP {
         .multiMap{
                 input: [ it[0] ]
                 summary: it[1]
-            }
+        }
     
     ch_tabix_input = Channel.of(['id':'ampcombi_complete_summary'])
         .combine(ch_ampcombi_summaries_out.summary.collectFile(name: 'ampcombi_complete_summary.csv', keepHeader:true))

From 48bb9405a6049708024540969b74e18330b9c8c4 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 27 Mar 2023 13:51:45 +0200
Subject: [PATCH 28/72] Add bakta to CI tests

---
 .github/workflows/ci.yml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 78c53c40..29898341 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -29,7 +29,7 @@ jobs:
         parameters:
           - "--annotation_tool prodigal"
           - "--annotation_tool prokka"
-          ## Warning: we can't test Bakta as uses more memory than available on GHA CIs
+          - "--annotation_tool bakta --annotation_bakta_db_downloadtype light"
 
     steps:
       - name: Check out pipeline code
@@ -57,6 +57,7 @@ jobs:
         parameters:
           - "--annotation_tool prodigal"
           - "--annotation_tool prokka"
+          - "--annotation_tool bakta --annotation_bakta_db_downloadtype light"
 
     steps:
       - name: Check out pipeline code
@@ -84,6 +85,7 @@ jobs:
         parameters:
           - "--annotation_tool prodigal"
           - "--annotation_tool prokka"
+          - "--annotation_tool bakta --annotation_bakta_db_downloadtype light"
 
     steps:
       - name: Check out pipeline code

From 30c0f7cfcfb8dac53bfdf1fc5ce2c43e6e9689f4 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 27 Mar 2023 13:53:15 +0200
Subject: [PATCH 29/72] Update changelog

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 3fb2337c..75511f6b 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -9,6 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
+- [#249](https://github.com/nf-core/funcscan/pull/249) Added bakta annotation to CI tests. (by @jasmezz)
 
 ### `Fixed`
 

From ec137ee86fabe8d145f75eda125f674a261527c8 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Tue, 28 Mar 2023 15:58:37 +0200
Subject: [PATCH 30/72] Add Pyrodigal + docs + update other modules

---
 docs/usage.md                                 |  2 +-
 modules.json                                  | 35 +++++++-----
 modules/nf-core/abricate/run/meta.yml         |  4 +-
 modules/nf-core/ampcombi/meta.yml             | 24 ++++----
 modules/nf-core/amplify/predict/main.nf       |  9 ++-
 modules/nf-core/amplify/predict/meta.yml      |  2 +-
 modules/nf-core/amrfinderplus/update/meta.yml |  5 +-
 modules/nf-core/bioawk/meta.yml               |  2 +-
 .../custom/dumpsoftwareversions/main.nf       |  6 +-
 .../templates/dumpsoftwareversions.py         |  3 +-
 modules/nf-core/deeparg/downloaddata/meta.yml |  3 +-
 modules/nf-core/fargene/meta.yml              |  2 +-
 modules/nf-core/gecco/run/meta.yml            |  6 +-
 modules/nf-core/gunzip/meta.yml               | 34 +++++------
 .../nf-core/hamronization/abricate/meta.yml   |  2 +-
 .../nf-core/hamronization/deeparg/meta.yml    |  2 +-
 .../nf-core/hamronization/fargene/meta.yml    |  2 +-
 modules/nf-core/hamronization/rgi/meta.yml    |  2 +-
 .../nf-core/hamronization/summarize/meta.yml  |  2 +-
 modules/nf-core/pyrodigal/main.nf             | 40 +++++++++++++
 modules/nf-core/pyrodigal/meta.yml            | 56 +++++++++++++++++++
 workflows/funcscan.nf                         | 14 ++++-
 22 files changed, 180 insertions(+), 77 deletions(-)
 create mode 100644 modules/nf-core/pyrodigal/main.nf
 create mode 100644 modules/nf-core/pyrodigal/meta.yml

diff --git a/docs/usage.md b/docs/usage.md
index 17db342e..eb5e2598 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -82,7 +82,7 @@ To prevent entire pipeline failures due to a single 'bad sample', nf-core/funcsc
 
 When the annotation is run with Prokka, the resulting `.gbk` file passed to antiSMASH may produce the error `translation longer than location allows` and end the pipeline run. This Prokka bug has been reported before (see [discussion on GitHub](https://github.com/antismash/antismash/discussions/450)) and is not likely to be fixed soon.
 
-> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead leave the default annotation tool Prodigal or switch to Bakta (for bacteria only!).
+> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead leave the default annotation tool Pyrodigal or switch to Bakta (for bacteria only!).
 
 ## Databases and reference files
 
diff --git a/modules.json b/modules.json
index 63260881..c344a36c 100644
--- a/modules.json
+++ b/modules.json
@@ -7,12 +7,12 @@
                 "nf-core": {
                     "abricate/run": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "ampcombi": {
                         "branch": "master",
-                        "git_sha": "37c5127d6c65a818677e5786587efcc2b64a11b7",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "ampir": {
@@ -22,7 +22,7 @@
                     },
                     "amplify/predict": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "5293fc55d4d645cf9daffad835bee270d328ce91",
                         "installed_by": ["modules"]
                     },
                     "amrfinderplus/run": {
@@ -32,7 +32,7 @@
                     },
                     "amrfinderplus/update": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "antismash/antismashlite": {
@@ -57,18 +57,18 @@
                     },
                     "bioawk": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"],
                         "patch": "modules/nf-core/bioawk/bioawk.diff"
                     },
                     "custom/dumpsoftwareversions": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "b6d4d476aee074311c89d82a69c1921bd70c8180",
                         "installed_by": ["modules"]
                     },
                     "deeparg/downloaddata": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "deeparg/predict": {
@@ -88,7 +88,7 @@
                     },
                     "fargene": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "fastqc": {
@@ -98,17 +98,17 @@
                     },
                     "gecco/run": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "gunzip": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "hamronization/abricate": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "hamronization/amrfinderplus": {
@@ -118,22 +118,22 @@
                     },
                     "hamronization/deeparg": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "hamronization/fargene": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "hamronization/rgi": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "hamronization/summarize": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "0f8a77ff00e65eaeebc509b8156eaa983192474b",
                         "installed_by": ["modules"]
                     },
                     "hmmer/hmmsearch": {
@@ -161,6 +161,11 @@
                         "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
                         "installed_by": ["modules"]
                     },
+                    "pyrodigal": {
+                        "branch": "master",
+                        "git_sha": "93cca9af587f39eaaa357b9e589e3e657d8a0f75",
+                        "installed_by": ["modules"]
+                    },
                     "rgi/main": {
                         "branch": "master",
                         "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
diff --git a/modules/nf-core/abricate/run/meta.yml b/modules/nf-core/abricate/run/meta.yml
index 1365bcd7..1189ee90 100644
--- a/modules/nf-core/abricate/run/meta.yml
+++ b/modules/nf-core/abricate/run/meta.yml
@@ -10,8 +10,8 @@ tools:
       homepage: https://github.com/tseemann/abricate
       documentation: https://github.com/tseemann/abricate
       tool_dev_url: https://github.com/tseemann/abricate
-      doi: ""
-      licence: ["GPL v2", "GPL v2"]
+
+      licence: ["GPL v2"]
 
 input:
   - meta:
diff --git a/modules/nf-core/ampcombi/meta.yml b/modules/nf-core/ampcombi/meta.yml
index aa6eaa32..83e7b83f 100644
--- a/modules/nf-core/ampcombi/meta.yml
+++ b/modules/nf-core/ampcombi/meta.yml
@@ -1,4 +1,4 @@
-name: "ampcombi"
+name: ampcombi
 description: A tool to parse and summarise results from antimicrobial peptides tools and present functional classification.
 keywords:
   - antimicrobial peptides
@@ -13,12 +13,12 @@ keywords:
   - ampir
   - DRAMP
 tools:
-  - "ampcombi":
+  - ampcombi:
       description: "This tool parses the results of amp prediction tools into a single table and aligns the hits against a reference database of antimicrobial peptides for functional classifications."
       homepage: "https://github.com/Darcy220606/AMPcombi"
       documentation: "https://github.com/Darcy220606/AMPcombi"
       tool_dev_url: "https://github.com/Darcy220606/AMPcombi/tree/dev"
-      doi: ""
+
       licence: "['MIT']"
 
 input:
@@ -35,7 +35,7 @@ input:
       description: The path to the folder or file corresponding to the respective protein fasta files with '.faa' extension. Filenames have to contain the corresponding sample-name, i.e. sample_1.faa
       pattern: "*/"
   - amp_database:
-      type: folder
+      type: directory
       description: The path to the folder containing the fasta and tsv database files.
       pattern: "*/"
 
@@ -66,11 +66,11 @@ output:
       description: A log file that captures the standard output ina log file. Can be activated by `--log`.
       pattern: "*.log"
   - sample_dir:
-      type: folder
+      type: directory
       description: The output directory that contains the summary output and related alignment files for one sample.
       pattern: "/*"
   - results_db:
-      type: folder
+      type: directory
       description: If the AMP reference database is not provided by the user using the flag `--amp_database', by default the DRAMP database will be downloaded, filtered and stored in this folder.
       pattern: "/amp_ref_database"
   - results_db_fasta:
@@ -86,13 +86,13 @@ output:
       description: AMP reference database in tsv-format with two columns containing header and sequence.
       pattern: "/amp_ref_database/*.tsv"
   - summary_csv:
-    type: file
-    description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`.
-    pattern: "AMPcombi_summary.html"
+      type: file
+      description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`.
+      pattern: "AMPcombi_summary.html"
   - summary_html:
-    type: file
-    description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`.
-    pattern: "AMPcombi_summary.html"
+      type: file
+      description: A file that concatenates all samples ampcombi summaries. This is activated with `--complete_summary true`.
+      pattern: "AMPcombi_summary.html"
 
 authors:
   - "@darcy220606"
diff --git a/modules/nf-core/amplify/predict/main.nf b/modules/nf-core/amplify/predict/main.nf
index 1f23ac90..d47a402d 100644
--- a/modules/nf-core/amplify/predict/main.nf
+++ b/modules/nf-core/amplify/predict/main.nf
@@ -3,10 +3,10 @@ process AMPLIFY_PREDICT {
     label 'process_single'
 
     // WARN: Version information not provided by tool on CLI. Please update version string below when bumping container versions.
-    conda "bioconda::amplify=1.0.3"
+    conda "bioconda::amplify=1.1.0"
     container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
-        'https://depot.galaxyproject.org/singularity/amplify:1.0.3--py36hdfd78af_0':
-        'quay.io/biocontainers/amplify:1.0.3--py36hdfd78af_0' }"
+        'https://depot.galaxyproject.org/singularity/amplify:1.1.0--hdfd78af_0':
+        'quay.io/biocontainers/amplify:1.1.0--hdfd78af_0' }"
 
     input:
     tuple val(meta), path(faa)
@@ -23,7 +23,6 @@ process AMPLIFY_PREDICT {
     def args = task.ext.args ?: ''
     def prefix = task.ext.prefix ?: "${meta.id}"
     def custom_model_dir = model_dir ? "-md ${model_dir}" : ""
-    def VERSION = '1.0.3' // WARN: Version information not provided by tool on CLI. Please update this string when bumping container versions.
     """
     AMPlify \\
         $args \\
@@ -35,7 +34,7 @@ process AMPLIFY_PREDICT {
 
     cat <<-END_VERSIONS > versions.yml
     "${task.process}":
-        AMPlify: $VERSION
+        AMPlify: \$(AMPlify --help | grep 'AMPlify v' | sed -e "s/^.*AMPlify v//")
     END_VERSIONS
     """
 }
diff --git a/modules/nf-core/amplify/predict/meta.yml b/modules/nf-core/amplify/predict/meta.yml
index c9ffe8a4..e0112a24 100644
--- a/modules/nf-core/amplify/predict/meta.yml
+++ b/modules/nf-core/amplify/predict/meta.yml
@@ -11,7 +11,7 @@ tools:
       homepage: "https://github.com/bcgsc/AMPlify"
       documentation: "https://github.com/bcgsc/AMPlify"
       tool_dev_url: "https://github.com/bcgsc/AMPlify"
-      doi: "https://doi.org/10.1186/s12864-022-08310-4"
+      doi: "10.1186/s12864-022-08310-4"
       licence: "['GPL v3']"
 
 input:
diff --git a/modules/nf-core/amrfinderplus/update/meta.yml b/modules/nf-core/amrfinderplus/update/meta.yml
index 0e20a92f..30fb7fcd 100644
--- a/modules/nf-core/amrfinderplus/update/meta.yml
+++ b/modules/nf-core/amrfinderplus/update/meta.yml
@@ -13,10 +13,7 @@ tools:
       doi: "10.1038/s41598-021-91456-0"
       licence: ["Public Domain"]
 
-input:
-  - input_not_required:
-      type: null
-      description: module does not have an input
+# this module does have any input.
 
 output:
   - meta:
diff --git a/modules/nf-core/bioawk/meta.yml b/modules/nf-core/bioawk/meta.yml
index 3d20a613..f0ab564f 100644
--- a/modules/nf-core/bioawk/meta.yml
+++ b/modules/nf-core/bioawk/meta.yml
@@ -13,7 +13,7 @@ tools:
       homepage: "https://github.com/lh3/bioawk"
       documentation: "https://github.com/lh3/bioawk"
       tool_dev_url: "https://github.com/lh3/bioawk"
-      doi: ""
+
       licence: "['Free software license (https://github.com/lh3/bioawk/blob/master/README.awk#L1)']"
 
 input:
diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf
index 3df21765..800a6099 100644
--- a/modules/nf-core/custom/dumpsoftwareversions/main.nf
+++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf
@@ -2,10 +2,10 @@ process CUSTOM_DUMPSOFTWAREVERSIONS {
     label 'process_single'
 
     // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container
-    conda "bioconda::multiqc=1.13"
+    conda "bioconda::multiqc=1.14"
     container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
-        'https://depot.galaxyproject.org/singularity/multiqc:1.13--pyhdfd78af_0' :
-        'quay.io/biocontainers/multiqc:1.13--pyhdfd78af_0' }"
+        'https://depot.galaxyproject.org/singularity/multiqc:1.14--pyhdfd78af_0' :
+        'quay.io/biocontainers/multiqc:1.14--pyhdfd78af_0' }"
 
     input:
     path versions
diff --git a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py
index e55b8d43..da033408 100755
--- a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py
+++ b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py
@@ -4,11 +4,10 @@
 """Provide functions to merge multiple versions.yml files."""
 
 
+import yaml
 import platform
 from textwrap import dedent
 
-import yaml
-
 
 def _make_versions_html(versions):
     """Generate a tabular HTML output of all versions for MultiQC."""
diff --git a/modules/nf-core/deeparg/downloaddata/meta.yml b/modules/nf-core/deeparg/downloaddata/meta.yml
index b6b1881e..624da297 100644
--- a/modules/nf-core/deeparg/downloaddata/meta.yml
+++ b/modules/nf-core/deeparg/downloaddata/meta.yml
@@ -16,8 +16,7 @@ tools:
       doi: "10.1186/s40168-018-0401-z"
       licence: ["MIT"]
 
-input:
-  - none: No input required for download module.
+# No input required for download module.
 
 output:
   - versions:
diff --git a/modules/nf-core/fargene/meta.yml b/modules/nf-core/fargene/meta.yml
index 785b4cc3..fffc88c1 100644
--- a/modules/nf-core/fargene/meta.yml
+++ b/modules/nf-core/fargene/meta.yml
@@ -12,7 +12,7 @@ tools:
       homepage: https://github.com/fannyhb/fargene
       documentation: https://github.com/fannyhb/fargene
       tool_dev_url: https://github.com/fannyhb/fargene
-      doi: ""
+
       licence: ["MIT"]
 
 input:
diff --git a/modules/nf-core/gecco/run/meta.yml b/modules/nf-core/gecco/run/meta.yml
index 24209719..5450f967 100644
--- a/modules/nf-core/gecco/run/meta.yml
+++ b/modules/nf-core/gecco/run/meta.yml
@@ -25,11 +25,11 @@ input:
       description: A genomic file containing one or more sequences as input. Input type is any supported by Biopython (fasta, gbk, etc.)
       pattern: "*"
   - hmm:
-      file: file
+      type: file
       description: Alternative HMM file(s) to use in HMMER format
       pattern: "*.hmm"
   - model_dir:
-      file: directory
+      type: directory
       description: Path to an alternative CRF (Conditional Random Fields) module to use
 
 output:
@@ -56,7 +56,7 @@ output:
       pattern: "*.clusters.tsv"
   - gbk:
       type: file
-      Description: Per cluster GenBank file (if found) containing sequence with annotations. Will not be generated if no hits are found.
+      description: Per cluster GenBank file (if found) containing sequence with annotations. Will not be generated if no hits are found.
       pattern: "*.gbk"
   - json:
       type: file
diff --git a/modules/nf-core/gunzip/meta.yml b/modules/nf-core/gunzip/meta.yml
index 4d2ebc84..2e0e4054 100644
--- a/modules/nf-core/gunzip/meta.yml
+++ b/modules/nf-core/gunzip/meta.yml
@@ -5,29 +5,29 @@ keywords:
   - compression
 tools:
   - gunzip:
-    description: |
-      gzip is a file format and a software application used for file compression and decompression.
-    documentation: https://www.gnu.org/software/gzip/manual/gzip.html
-    licence: ["GPL-3.0-or-later"]
+      description: |
+        gzip is a file format and a software application used for file compression and decompression.
+      documentation: https://www.gnu.org/software/gzip/manual/gzip.html
+      licence: ["GPL-3.0-or-later"]
 input:
   - meta:
-    type: map
-    description: |
-      Optional groovy Map containing meta information
-      e.g. [ id:'test', single_end:false ]
+      type: map
+      description: |
+        Optional groovy Map containing meta information
+        e.g. [ id:'test', single_end:false ]
   - archive:
-    type: file
-    description: File to be compressed/uncompressed
-    pattern: "*.*"
+      type: file
+      description: File to be compressed/uncompressed
+      pattern: "*.*"
 output:
   - gunzip:
-    type: file
-    description: Compressed/uncompressed file
-    pattern: "*.*"
+      type: file
+      description: Compressed/uncompressed file
+      pattern: "*.*"
   - versions:
-    type: file
-    description: File containing software versions
-    pattern: "versions.yml"
+      type: file
+      description: File containing software versions
+      pattern: "versions.yml"
 authors:
   - "@joseespinosa"
   - "@drpatelh"
diff --git a/modules/nf-core/hamronization/abricate/meta.yml b/modules/nf-core/hamronization/abricate/meta.yml
index bf3973ff..c9489525 100644
--- a/modules/nf-core/hamronization/abricate/meta.yml
+++ b/modules/nf-core/hamronization/abricate/meta.yml
@@ -11,7 +11,7 @@ tools:
       homepage: "https://github.com/pha4ge/hAMRonization/"
       documentation: "https://github.com/pha4ge/hAMRonization/"
       tool_dev_url: "https://github.com/pha4ge/hAMRonization"
-      doi: ""
+
       licence: "['GNU Lesser General Public v3 (LGPL v3)']"
 
 input:
diff --git a/modules/nf-core/hamronization/deeparg/meta.yml b/modules/nf-core/hamronization/deeparg/meta.yml
index d7419dcf..34771a9b 100644
--- a/modules/nf-core/hamronization/deeparg/meta.yml
+++ b/modules/nf-core/hamronization/deeparg/meta.yml
@@ -11,7 +11,7 @@ tools:
       homepage: https://github.com/pha4ge/hAMRonization/
       documentation: https://github.com/pha4ge/hAMRonization/
       tool_dev_url: https://github.com/pha4ge/hAMRonization
-      doi: ""
+
       licence: ["GNU Lesser General Public v3 (LGPL v3)"]
 
 input:
diff --git a/modules/nf-core/hamronization/fargene/meta.yml b/modules/nf-core/hamronization/fargene/meta.yml
index 0e7e5e56..08b2efb0 100644
--- a/modules/nf-core/hamronization/fargene/meta.yml
+++ b/modules/nf-core/hamronization/fargene/meta.yml
@@ -13,7 +13,7 @@ tools:
       homepage: "https://github.com/pha4ge/hAMRonization/"
       documentation: "https://github.com/pha4ge/hAMRonization/"
       tool_dev_url: "https://github.com/pha4ge/hAMRonization"
-      doi: ""
+
       licence: "['GNU Lesser General Public v3 (LGPL v3)']"
 
 input:
diff --git a/modules/nf-core/hamronization/rgi/meta.yml b/modules/nf-core/hamronization/rgi/meta.yml
index c8a4b62f..b0f88eb2 100644
--- a/modules/nf-core/hamronization/rgi/meta.yml
+++ b/modules/nf-core/hamronization/rgi/meta.yml
@@ -13,7 +13,7 @@ tools:
       homepage: "https://github.com/pha4ge/hAMRonization/"
       documentation: "https://github.com/pha4ge/hAMRonization/"
       tool_dev_url: "https://github.com/pha4ge/hAMRonization"
-      doi: ""
+
       licence: "['GNU Lesser General Public v3 (LGPL v3)']"
 
 input:
diff --git a/modules/nf-core/hamronization/summarize/meta.yml b/modules/nf-core/hamronization/summarize/meta.yml
index f009ef91..0e2a4c76 100644
--- a/modules/nf-core/hamronization/summarize/meta.yml
+++ b/modules/nf-core/hamronization/summarize/meta.yml
@@ -10,7 +10,7 @@ tools:
       homepage: https://github.com/pha4ge/hAMRonization/
       documentation: https://github.com/pha4ge/hAMRonization/
       tool_dev_url: https://github.com/pha4ge/hAMRonization
-      doi: ""
+
       licence: ["GNU Lesser General Public v3 (LGPL v3)"]
 
 input:
diff --git a/modules/nf-core/pyrodigal/main.nf b/modules/nf-core/pyrodigal/main.nf
new file mode 100644
index 00000000..2497cb7d
--- /dev/null
+++ b/modules/nf-core/pyrodigal/main.nf
@@ -0,0 +1,40 @@
+process PYRODIGAL {
+    tag "$meta.id"
+    label 'process_single'
+
+    conda "bioconda::pyrodigal=2.1.0"
+    container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
+        'https://depot.galaxyproject.org/singularity/pyrodigal:2.1.0--py310h1425a21_0':
+        'quay.io/biocontainers/pyrodigal:2.1.0--py310h1425a21_0' }"
+
+    input:
+    tuple val(meta), path(fasta)
+
+    output:
+    tuple val(meta), path("*.gff")      , emit: gff
+    tuple val(meta), path("*.fna")      , emit: fna
+    tuple val(meta), path("*.faa")      , emit: faa
+    tuple val(meta), path("*.score")    , emit: score
+    path "versions.yml"                 , emit: versions
+
+    when:
+    task.ext.when == null || task.ext.when
+
+    script:
+    def args = task.ext.args ?: ''
+    def prefix = task.ext.prefix ?: "${meta.id}"
+    """
+    pyrodigal \\
+        $args \\
+        -i ${fasta} \\
+        -o ${prefix}.gff \\
+        -d ${prefix}.fna \\
+        -a ${prefix}.faa \\
+        -s ${prefix}.score
+
+    cat <<-END_VERSIONS > versions.yml
+    "${task.process}":
+        pyrodigal: \$(echo \$(pyrodigal --version 2>&1 | sed 's/pyrodigal v//'))
+    END_VERSIONS
+    """
+}
diff --git a/modules/nf-core/pyrodigal/meta.yml b/modules/nf-core/pyrodigal/meta.yml
new file mode 100644
index 00000000..cbceb2c8
--- /dev/null
+++ b/modules/nf-core/pyrodigal/meta.yml
@@ -0,0 +1,56 @@
+name: "pyrodigal"
+description: Pyrodigal is a Python module that provides bindings to Prodigal, a fast, reliable protein-coding gene prediction for prokaryotic genomes.
+keywords:
+  - sort
+  - annotation
+  - prediction
+  - prokaryote
+tools:
+  - "pyrodigal":
+      description: "Pyrodigal is a Python module that provides bindings to Prodigal (ORF finder for microbial sequences) using Cython."
+      homepage: "https://pyrodigal.readthedocs.org/"
+      documentation: "https://pyrodigal.readthedocs.org/"
+      tool_dev_url: "https://github.com/althonos/pyrodigal/"
+      doi: "10.21105/joss.04296"
+      licence: "['GPL v3']"
+
+input:
+  - meta:
+      type: map
+      description: |
+        Groovy Map containing sample information
+        e.g. [ id:'test', single_end:false ]
+  - fasta:
+      type: file
+      description: FASTA file
+      pattern: "*.{fasta,fa,fna}"
+
+output:
+  - meta:
+      type: map
+      description: |
+        Groovy Map containing sample information
+        e.g. [ id:'test', single_end:false ]
+  - versions:
+      type: file
+      description: File containing software versions
+      pattern: "versions.yml"
+  - gff:
+      type: file
+      description: gene annotations in gff format
+      pattern: "*.{gff}"
+  - faa:
+      type: file
+      description: protein translations file
+      pattern: "*.{faa}"
+  - fna:
+      type: file
+      description: nucleotide sequences file
+      pattern: "*.{fna}"
+  - score:
+      type: file
+      description: all potential genes (with scores)
+      pattern: "*.{score}"
+
+authors:
+  - "@louperelo"
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 253208ca..78679f2f 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -93,6 +93,7 @@ include { BIOAWK                      } from '../modules/nf-core/bioawk/main'
 include { PROKKA                      } from '../modules/nf-core/prokka/main'
 include { PRODIGAL as PRODIGAL_GFF    } from '../modules/nf-core/prodigal/main'
 include { PRODIGAL as PRODIGAL_GBK    } from '../modules/nf-core/prodigal/main'
+include { PYRODIGAL                   } from '../modules/nf-core/pyrodigal/main'
 include { BAKTA_BAKTADBDOWNLOAD       } from '../modules/nf-core/bakta/baktadbdownload/main'
 include { BAKTA_BAKTA                 } from '../modules/nf-core/bakta/bakta/main'
 
@@ -151,7 +152,7 @@ workflow FUNCSCAN {
     */
 
     // Some tools require annotated FASTAs
-    // For prodigal run twice, once for gff and once for gbk generation, (for parity with PROKKA which produces both)
+    // For prodigal: run twice, once for gff and once for gbk generation, (for parity with PROKKA which produces both)
     if ( ( params.run_arg_screening && !params.arg_skip_deeparg ) || ( params.run_amp_screening && ( !params.amp_skip_hmmsearch || !params.amp_skip_amplify || !params.amp_skip_ampir ) ) || ( params.run_bgc_screening && ( !params.bgc_skip_hmmsearch || !params.bgc_skip_antismash ) ) ) {
 
         if ( params.annotation_tool == "prodigal" ) {
@@ -160,14 +161,21 @@ workflow FUNCSCAN {
             ch_annotation_faa        = PRODIGAL_GFF.out.amino_acid_fasta
             ch_annotation_fna        = PRODIGAL_GFF.out.nucleotide_fasta
             ch_annotation_gff        = PRODIGAL_GFF.out.gene_annotations
-            ch_annotation_gbk        = Channel.empty() // Prodigal doesn't produce GBK
+            ch_annotation_gbk        = Channel.empty() // Prodigal GBK and GFF output are mutually exclusive
 
             if ( params.save_annotations == true ) {
                 PRODIGAL_GBK ( ch_prepped_input, "gbk" )
                 ch_versions              = ch_versions.mix(PRODIGAL_GBK.out.versions)
                 ch_annotation_gbk        = PRODIGAL_GBK.out.gene_annotations
             }
-        }   else if ( params.annotation_tool == "prokka" ) {
+        } else if ( params.annotation_tool == "pyrodigal" ) {
+            PYRODIGAL ( ch_prepped_input, "gff" )
+            ch_versions              = ch_versions.mix(PYRODIGAL.out.versions)
+            ch_annotation_faa        = PYRODIGAL.out.faa
+            ch_annotation_fna        = PYRODIGAL.out.fna
+            ch_annotation_gff        = PYRODIGAL.out.gff
+            ch_annotation_gbk        = Channel.empty() // Pyrodigal doesn't produce GBK
+        }  else if ( params.annotation_tool == "prokka" ) {
             PROKKA ( ch_prepped_input, [], [] )
             ch_versions              = ch_versions.mix(PROKKA.out.versions)
             ch_annotation_faa        = PROKKA.out.faa

From 69b34b5fe866a40ad48d68b527594036a3cede99 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Tue, 28 Mar 2023 16:01:54 +0200
Subject: [PATCH 31/72] Update changelog

---
 CHANGELOG.md   |  1 +
 docs/output.md | 29 ++++++++++++++++++++++++-----
 2 files changed, 25 insertions(+), 5 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index fa93e97d..d460c0d2 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -9,6 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
+- [#251](https://github.com/nf-core/funcscan/pull/251) Added annotation tool: pyrodigal. (by @jasmezz)
 
 ### `Fixed`
 
diff --git a/docs/output.md b/docs/output.md
index 84cccff2..27c8e68a 100644
--- a/docs/output.md
+++ b/docs/output.md
@@ -8,7 +8,7 @@ The output of nf-core/funcscan provides reports for each of the functional group
 - antimicrobial peptides (tools: [Macrel](https://github.com/BigDataBiology/macrel), [AMPlify](https://github.com/bcgsc/AMPlify), [ampir](https://ampir.marine-omics.net), [hmmsearch](http://hmmer.org) – summarised by [AMPcombi](https://github.com/Darcy220606/AMPcombi))
 - biosynthetic gene clusters (tools: [antiSMASH](https://docs.antismash.secondarymetabolites.org), [DeepBGC](https://github.com/Merck/deepbgc), [GECCO](https://gecco.embl.de), [hmmsearch](http://hmmer.org) – summarised by [comBGC](#combgc))
 
-As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set.
+As a general workflow, we recommend to first look at the summary reports ([ARGs](#hamronization), [AMPs](#ampcombi), [BGCs](#combgc)), to get a general overview of what hits have been found across all the tools of each functional group. After which, you can explore the specific output directories of each tool to get more detailed information about each result. The tool-specific output directories also includes the output from the functional annotation steps of either [prokka](https://github.com/tseemann/prokka), [pyrodigal](https://github.com/althonos/pyrodigal), [prodigal](https://github.com/hyattpd/Prodigal), or [Bakta](https://github.com/oschwengers/bakta) if the `--save_annotations` flag was set.
 
 Similarly, all downloaded databases are saved (i.e. from [antiSMASH](https://docs.antismash.secondarymetabolites.org), [AMRFinderPlus](https://www.ncbi.nlm.nih.gov/pathogens/antimicrobial-resistance/AMRFinder), [Bakta](https://github.com/oschwengers/bakta), and/or [DeepARG](https://bitbucket.org/gusphdproj/deeparg-ss/src/master)) into the output directory `<outdir>/downloads/` if the `--save_databases` flag was set.
 
@@ -19,9 +19,10 @@ The directories listed below will be created in the results directory (specified
 ```console
 results/
 ├── annotation/
-|   ├── prodigal/
+|   ├── bakta/
+|   ├── prodigal
 |   ├── prokka/
-|   └── bakta/
+|   └── pyrodigal/
 ├── amp/
 |   ├── ampir/
 |   ├── amplify/
@@ -55,7 +56,8 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes p
 
 ORF prediction and annotation with any of:
 
-- [Prodigal](#prodigal) (default) – for open reading frame prediction.
+- [Pyrodigal](#pyrodigal) (default) – for open reading frame prediction.
+- [Prodigal](#prodigal) – for open reading frame prediction.
 - [Prokka](#prokka) – open reading frame prediction and functional protein annotation.
 - [Bakta](#bakta) – open reading frame prediction and functional protein annotation.
 
@@ -93,7 +95,7 @@ Output Summaries:
 
 ### Annotation tools
 
-[Prodigal](#prodigal), [Prokka](#prokka), [Bakta](#bakta)
+[Pyrodigal](#pyrodigal), [Prodigal](#prodigal), [Prokka](#prokka), [Bakta](#bakta)
 
 #### Prodigal
 
@@ -113,6 +115,23 @@ Output Summaries:
 
 [Prodigal](https://github.com/hyattpd/Prodigal) annotates whole (meta-)genomes by identifying ORFs in a set of genomic DNA sequences. The output is used by some of the functional screening tools.
 
+#### Pyrodigal
+
+<details markdown="1">
+<summary>Output files</summary>
+
+- `pyrodigal/`
+  - `<samplename>/`:
+    - `*.gff`: annotation in GFF3 format, containing both sequences and annotations
+    - `*.fna`: nucleotide FASTA file of the input contig sequences
+    - `*.faa`: protein FASTA file of the translated CDS sequences
+
+> Descriptions taken from the [Pyrodigal documentation](https://pyrodigal.readthedocs.io/)
+
+</details>
+
+[Pyrodigal](https://github.com/althonos/pyrodigal) annotates whole (meta-)genomes by identifying ORFs in a set of genomic DNA sequences. It produces the same results as [Prodigal](#prodigal) while being more resource-optimized, thus faster. Other than Prodigal, Pyrodigal cannot produce output in GenBank format. The output is used by some of the functional screening tools.
+
 #### Prokka
 
 <details markdown="1">

From 598f7fff2c7dceea8c083fe7e1896b5303d48d36 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 29 Mar 2023 12:22:20 +0200
Subject: [PATCH 32/72] Updating schema, modules.config, docs + CI tests

---
 .github/workflows/ci.yml  |  1 +
 CHANGELOG.md              |  2 +-
 conf/modules.config       | 16 ++++++++++++
 docs/usage.md             |  2 +-
 nextflow.config           |  7 ++++-
 nextflow_schema.json      | 54 +++++++++++++++++++++++++++++++++------
 subworkflows/local/bgc.nf |  2 +-
 workflows/funcscan.nf     |  2 +-
 8 files changed, 73 insertions(+), 13 deletions(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 78c53c40..e3066f0e 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -84,6 +84,7 @@ jobs:
         parameters:
           - "--annotation_tool prodigal"
           - "--annotation_tool prokka"
+          - "--annotation_tool pyrodigal"
 
     steps:
       - name: Check out pipeline code
diff --git a/CHANGELOG.md b/CHANGELOG.md
index d460c0d2..98a35fdf 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -9,7 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
-- [#251](https://github.com/nf-core/funcscan/pull/251) Added annotation tool: pyrodigal. (by @jasmezz)
+- [#251](https://github.com/nf-core/funcscan/pull/251) Added annotation tool: Pyrodigal. (by @jasmezz)
 
 ### `Fixed`
 
diff --git a/conf/modules.config b/conf/modules.config
index b20ea5c8..c1138895 100644
--- a/conf/modules.config
+++ b/conf/modules.config
@@ -157,6 +157,22 @@ process {
         ].join(' ').trim()
     }
 
+    withName: PYRODIGAL {
+        publishDir = [
+            path: { "${params.outdir}/annotation/pyrodigal/${meta.id}" },
+            mode: params.publish_dir_mode,
+            enabled: params.save_annotations,
+            pattern: "*.{faa,fna}",
+            saveAs: { filename -> filename.equals('versions.yml') ? null : filename }
+        ]
+        ext.args = [
+            params.annotation_pyrodigal_singlemode ? "-p single" : "-p meta",
+            params.annotation_prodigal_closed ? "-c" : "",
+            params.annotation_prodigal_forcenonsd ? "-n" : "",
+            "-g ${params.annotation_prodigal_transtable}"
+        ].join(' ').trim()
+    }
+
     withName: ABRICATE_RUN {
         publishDir = [
             path: { "${params.outdir}/arg/abricate/${meta.id}" },
diff --git a/docs/usage.md b/docs/usage.md
index eb5e2598..b1487040 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -82,7 +82,7 @@ To prevent entire pipeline failures due to a single 'bad sample', nf-core/funcsc
 
 When the annotation is run with Prokka, the resulting `.gbk` file passed to antiSMASH may produce the error `translation longer than location allows` and end the pipeline run. This Prokka bug has been reported before (see [discussion on GitHub](https://github.com/antismash/antismash/discussions/450)) and is not likely to be fixed soon.
 
-> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead leave the default annotation tool Pyrodigal or switch to Bakta (for bacteria only!).
+> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead leave the default annotation tool Pyrodigal or switch to Prodigal or Bakta (for bacteria only!).
 
 ## Databases and reference files
 
diff --git a/nextflow.config b/nextflow.config
index b09df8fb..ecf2a506 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -18,7 +18,7 @@ params {
     igenomes_ignore            = true
 
     // Annotation options
-    annotation_tool                         = 'prodigal'
+    annotation_tool                         = 'pyrodigal'
     save_annotations                        = false
 
     annotation_prodigal_singlemode          = false
@@ -26,6 +26,11 @@ params {
     annotation_prodigal_transtable          = 11
     annotation_prodigal_forcenonsd          = false
 
+    annotation_pyrodigal_singlemode         = false
+    annotation_pyrodigal_closed              = false
+    annotation_pyrodigal_transtable          = 11
+    annotation_pyrodigal_forcenonsd          = false
+
     annotation_bakta_db_localpath           = null
     annotation_bakta_db_downloadtype        = 'full'
     annotation_bakta_mincontiglen           = 1
diff --git a/nextflow_schema.json b/nextflow_schema.json
index 1a180ad2..392d3ae6 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -75,9 +75,9 @@
             "properties": {
                 "annotation_tool": {
                     "type": "string",
-                    "default": "prodigal",
+                    "default": "pyrodigal",
                     "description": "Specify which annotation tool to use for some downstream tools.",
-                    "enum": ["prodigal", "prokka", "bakta"],
+                    "enum": ["prodigal", "pyrodigal", "prokka", "bakta"],
                     "fa_icon": "fas fa-edit"
                 },
                 "save_annotations": {
@@ -250,7 +250,7 @@
                     "default": "Bacteria",
                     "fa_icon": "fab fa-accusoft",
                     "description": "Specify the kingdom that the input represents.",
-                    "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`",
+                    "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`",
                     "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"]
                 },
                 "annotation_prokka_gcode": {
@@ -328,15 +328,15 @@
             "help_text": "Prokka annotates genomic sequences belonging to bacterial, archaeal and viral genomes.\n\nDocumentation: https://github.com/tseemann/prokka"
         },
         "annotation_prodigal": {
-            "title": "Annotation: PRODIGAL",
+            "title": "Annotation: Prodigal",
             "type": "object",
-            "description": "These parameters influence the annotation algorithm used by PRODIGAL.",
+            "description": "These parameters influence the annotation algorithm used by Prodigal.",
             "default": "",
             "properties": {
                 "annotation_prodigal_singlemode": {
                     "type": "boolean",
                     "description": "Specify whether to use Prodigal's single-genome mode for long sequences.",
-                    "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL:`-p`",
+                    "help_text": "By default Prodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s): \n> -PRODIGAL: `-p`",
                     "fa_icon": "far fa-circle"
                 },
                 "annotation_prodigal_closed": {
@@ -354,7 +354,7 @@
                 },
                 "annotation_prodigal_forcenonsd": {
                     "type": "boolean",
-                    "description": "Forces PRODIGAL to scan for motifs.",
+                    "description": "Forces Prodigal to scan for motifs.",
                     "help_text": "Forces PRODIGAL to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for PRODIGAL to train for motifs.\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-n`",
                     "fa_icon": "fas fa-barcode"
                 }
@@ -362,6 +362,41 @@
             "fa_icon": "fas fa-tools",
             "help_text": "Prodigal is a protein-coding gene prediction tool developed to run on bacterial and archaeal genomes.\n\nDocumentation: https://github.com/hyattpd/prodigal/wiki"
         },
+        "annotation_pyrodigal": {
+            "title": "Annotation: Pyrodigal",
+            "type": "object",
+            "description": "These parameters influence the annotation algorithm used by Pyrodigal.",
+            "default": "",
+            "properties": {
+                "annotation_pyrodigal_singlemode": {
+                    "type": "boolean",
+                    "fa_icon": "far fa-circle",
+                    "description": "Specify whether to use Pyrodigal's single-genome mode for long sequences.",
+                    "help_text": "By default Pyrodigal runs in 'single genome' mode that requires sequence lengths to be equal or longer than 20000 characters.\n\nHowever, more fragmented reads from MAGs often result in contigs shorter than this. Therefore, nf-core/funcscan will run with the `meta` mode by default, but providing this parameter allows to override this and run in single genome mode again.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s): \n> -PYRODIGAL: `-p`"
+                },
+                "annotation_pyrodigal_closed": {
+                    "type": "boolean",
+                    "fa_icon": "fas fa-circle",
+                    "description": "Does not allow partial genes on contig edges.",
+                    "help_text": "Suppresses the partial genes from being on contig edge to result in closed ends. Should be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`"
+                },
+                "annotation_pyrodigal_transtable": {
+                    "type": "integer",
+                    "default": 11,
+                    "fa_icon": "fas fa-border-all",
+                    "description": "Specifies the translation table used for gene annotation.",
+                    "help_text": "Specifies which translation table should be used for seqeunce annotation. All possible genetic code translation tables can be found [here](https://en.wikipedia.org/wiki/List_of_genetic_codes). The default is set at 11, which is used for standard Bacteria/Archeae.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-g`"
+                },
+                "annotation_pyrodigal_forcenonsd": {
+                    "type": "boolean",
+                    "fa_icon": "fas fa-barcode",
+                    "description": "Forces Pyrodigal to scan for motifs.",
+                    "help_text": "Forces Pyrodigal to a full scan for motifs rather than activating the Shine-Dalgarno RBS finder, the default scanner for Pyrodigal to train for motifs.\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-n`"
+                }
+            },
+            "fa_icon": "fas fa-tools",
+            "help_text": "Pyrodigal produces protein-coding gene predictions of bacterial and archaeal genomes, based on the tool Prodigal being resource-optimized. Read more at the [Pyrodigal GitHub](https://github.com/althonos/pyrodigal)\n\nDocumentation: https://pyrodigal.readthedocs.io"
+        },
         "database_downloading_options": {
             "title": "Database downloading options",
             "type": "object",
@@ -828,7 +863,7 @@
                     "default": 1000,
                     "description": "Minimum longest-contig length a sample must have to be screened with antiSMASH.",
                     "fa_icon": "fas fa-ruler-horizontal",
-                    "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> ⚠️ This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!"
+                    "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> \u26a0\ufe0f This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!"
                 },
                 "bgc_antismash_contigminlength": {
                     "type": "integer",
@@ -1301,6 +1336,9 @@
         }
     },
     "allOf": [
+        {
+            "$ref": "#/definitions/annotation_pyrodigal"
+        },
         {
             "$ref": "#/definitions/input_output_options"
         },
diff --git a/subworkflows/local/bgc.nf b/subworkflows/local/bgc.nf
index 44888544..22074d16 100644
--- a/subworkflows/local/bgc.nf
+++ b/subworkflows/local/bgc.nf
@@ -68,7 +68,7 @@ workflow BGC {
 
         }
 
-        if ( params.annotation_tool == 'prodigal' ) {
+        if ( params.annotation_tool == 'prodigal' || params.annotation_tool == "pyrodigal" ) {
 
             ch_antismash_input = fna.join(gff, by: 0)
                                     .filter {
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 78679f2f..59990f3d 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -169,7 +169,7 @@ workflow FUNCSCAN {
                 ch_annotation_gbk        = PRODIGAL_GBK.out.gene_annotations
             }
         } else if ( params.annotation_tool == "pyrodigal" ) {
-            PYRODIGAL ( ch_prepped_input, "gff" )
+            PYRODIGAL ( ch_prepped_input )
             ch_versions              = ch_versions.mix(PYRODIGAL.out.versions)
             ch_annotation_faa        = PYRODIGAL.out.faa
             ch_annotation_fna        = PYRODIGAL.out.fna

From 5c7c489decc6e044c5b2806a6d07e296a04d3c0b Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 29 Mar 2023 13:28:34 +0200
Subject: [PATCH 33/72] Updating citations

---
 CITATIONS.md | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/CITATIONS.md b/CITATIONS.md
index cc5000e6..73e74b41 100644
--- a/CITATIONS.md
+++ b/CITATIONS.md
@@ -12,7 +12,7 @@
 
 - [ABRicate](https://github.com/tseemann/abricate)
 
-  > Seemann T. (2020). ABRicate. Github [https://github.com/tseemann/abricate](https://github.com/tseemann/abricate).
+  > Seemann, T. (2020). ABRicate. Github [https://github.com/tseemann/abricate](https://github.com/tseemann/abricate).
 
 - [AMPir](https://doi.org/10.1093/bioinformatics/btaa653)
 
@@ -48,7 +48,7 @@
 
 - [GECCO](https://gecco.embl.de)
 
-  > Carroll, L.M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv [DOI: 10.1101/2021.05.03.442509](https://doi.org/10.1101/2021.05.03.442509)
+  > Carroll, L. M. , Larralde, M., Fleck, J. S., Ponnudurai, R., Milanese, A., Cappio Barazzone, E. & Zeller, G. (2021). Accurate de novo identification of biosynthetic gene clusters with GECCO. bioRxiv [DOI: 10.1101/2021.05.03.442509](https://doi.org/10.1101/2021.05.03.442509)
 
 - [hAMRonization](https://github.com/pha4ge/hAMRonization)
 
@@ -56,7 +56,7 @@
 
 - [AMPcombi](https://github.com/Darcy220606/AMPcombi)
 
-  > Anan Ibrahim, & Louisa Perelo. (2023). Darcy220606/AMPcombi. [DOI: 10.5281/zenodo.7639121](https://doi.org/10.5281/zenodo.7639121).
+  > Ibrahim, A. & Perelo, L. (2023). Darcy220606/AMPcombi. [DOI: 10.5281/zenodo.7639121](https://doi.org/10.5281/zenodo.7639121).
 
 - [HMMER](https://doi.org/10.1371/journal.pcbi.1002195.)
 
@@ -72,7 +72,11 @@
 
 - [PROKKA](https://doi.org/10.1093/bioinformatics/btu153)
 
-  > Seemann T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. [DOI: 10.1093/bioinformatics/btu153](https://doi.org/10.1093/bioinformatics/btu153)
+  > Seemann, T. (2014). Prokka: rapid prokaryotic genome annotation. Bioinformatics (Oxford, England), 30(14), 2068–2069. [DOI: 10.1093/bioinformatics/btu153](https://doi.org/10.1093/bioinformatics/btu153)
+
+- [Pyrodigal](https://doi.org/10.1186/1471-2105-11-119)
+
+  > Larralde, M. (2022). Pyrodigal: Python bindings and interface to Prodigal, an efficient method for gene prediction in prokaryotes. Journal of Open Source Software, 7(72), 4296. [DOI: 10.21105/joss.04296](https://doi.org/10.21105/joss.04296)
 
 - [RGI](https://doi.org/10.1093/nar/gkz935)
 

From 7448a4a7d71d5e6b9138957e877d91b2141f6c16 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 29 Mar 2023 13:34:09 +0200
Subject: [PATCH 34/72] Apply suggestions from code review

---
 docs/usage.md        | 2 +-
 nextflow_schema.json | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/usage.md b/docs/usage.md
index b1487040..6df046bf 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -82,7 +82,7 @@ To prevent entire pipeline failures due to a single 'bad sample', nf-core/funcsc
 
 When the annotation is run with Prokka, the resulting `.gbk` file passed to antiSMASH may produce the error `translation longer than location allows` and end the pipeline run. This Prokka bug has been reported before (see [discussion on GitHub](https://github.com/antismash/antismash/discussions/450)) and is not likely to be fixed soon.
 
-> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead leave the default annotation tool Pyrodigal or switch to Prodigal or Bakta (for bacteria only!).
+> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch to Prodigal, or Bakta (the latter to bacteria only!).
 
 ## Databases and reference files
 
diff --git a/nextflow_schema.json b/nextflow_schema.json
index 392d3ae6..4df5f1d1 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -342,7 +342,7 @@
                 "annotation_prodigal_closed": {
                     "type": "boolean",
                     "description": "Does not allow partial genes on contig edges.",
-                    "help_text": "Suppresses the partial genes from being on contig edge to result in closed ends. Should be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p normal` (former `-p single`) .\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-c`",
+                    "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p normal` (former `-p single`) .\n\nFor more information check Prodigal [documentation](https://github.com/hyattpd/prodigal/wiki).\n\n> Modifies tool parameter(s):\n> - PRODIGAL: `-c`",
                     "fa_icon": "fas fa-circle"
                 },
                 "annotation_prodigal_transtable": {
@@ -378,7 +378,7 @@
                     "type": "boolean",
                     "fa_icon": "fas fa-circle",
                     "description": "Does not allow partial genes on contig edges.",
-                    "help_text": "Suppresses the partial genes from being on contig edge to result in closed ends. Should be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`"
+                    "help_text": "Suppresses partial genes from being on contig edge, resulting in closed ends. Should only be activated for genomes where it is sure the first and last bases of the sequence(s) do not fall inside a gene. Run together with `-p single` .\n\nFor more information check Pyrodigal [documentation](https://pyrodigal.readthedocs.io).\n\n> Modifies tool parameter(s):\n> - PYRODIGAL: `-c`"
                 },
                 "annotation_pyrodigal_transtable": {
                     "type": "integer",

From d35492720720a80a69e4521e57dd391b7f76bd6e Mon Sep 17 00:00:00 2001
From: darcy220606 <ananhamido@hotmail.com>
Date: Wed, 29 Mar 2023 15:16:07 +0200
Subject: [PATCH 35/72] option to save json

---
 conf/modules.config  |  9 ++++++++-
 nextflow.config      |  1 +
 nextflow_schema.json | 10 ++++++++--
 3 files changed, 17 insertions(+), 3 deletions(-)

diff --git a/conf/modules.config b/conf/modules.config
index b20ea5c8..225e4080 100644
--- a/conf/modules.config
+++ b/conf/modules.config
@@ -258,7 +258,14 @@ process {
                 path: { "${params.outdir}/arg/rgi/${meta.id}" },
                 mode: params.publish_dir_mode,
                 saveAs: { filename -> filename.equals('versions.yml') ? null : filename },
-                pattern: "*.{json,txt}"
+                pattern: "*.{txt}"
+                ],
+            [
+                path: { "${params.outdir}/arg/rgi/${meta.id}" },
+                mode: params.publish_dir_mode,
+                saveAs: { filename -> filename.equals('versions.yml') ? null : filename },
+                pattern: "*.{json}",
+                enabled: params.arg_rgi_savejson
                 ],
             [
                 path: { "${params.outdir}/arg/rgi/${meta.id}/" },
diff --git a/nextflow.config b/nextflow.config
index b09df8fb..0787a1b9 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -96,6 +96,7 @@ params {
     arg_fargene_orffinder                   = false
 
     arg_skip_rgi                            = false
+    arg_rgi_savejson                        = false
     arg_rgi_savetmpfiles                    = false
     arg_rgi_alignmenttool                   = 'BLAST'
     arg_rgi_includeloose                    = true
diff --git a/nextflow_schema.json b/nextflow_schema.json
index 1a180ad2..548b259a 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -250,7 +250,7 @@
                     "default": "Bacteria",
                     "fa_icon": "fab fa-accusoft",
                     "description": "Specify the kingdom that the input represents.",
-                    "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> ⚠️ Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`",
+                    "help_text": "Specifies the kingdom that the input sample is derived from and/or you wish to screen for\n\n> \u26a0\ufe0f Prokka cannot annotate Eukaryotes.\n\nFor more information please check Prokka [documentation](https://github.com/tseemann/prokka).\n\n> Modifies tool parameter(s):\n> - Prokka: `--kingdom`",
                     "enum": ["Archaea", "Bacteria", "Mitochondria", "Viruses"]
                 },
                 "annotation_prokka_gcode": {
@@ -700,6 +700,12 @@
                     "description": "Skip RGI during the ARG-screening.",
                     "fa_icon": "fas fa-ban"
                 },
+                "arg_rgi_savejson": {
+                    "type": "boolean",
+                    "description": "Save RGI output .json file.",
+                    "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions ina  format that can be can be uploaded to the CARD Website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details . By default it is generated in the working directory but not saved because the files are quite large and are not required downstream in the pipeline. ",
+                    "fa_icon": "fas fa-ad"
+                },
                 "arg_rgi_savetmpfiles": {
                     "type": "boolean",
                     "fa_icon": "fas fa-save",
@@ -828,7 +834,7 @@
                     "default": 1000,
                     "description": "Minimum longest-contig length a sample must have to be screened with antiSMASH.",
                     "fa_icon": "fas fa-ruler-horizontal",
-                    "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> ⚠️ This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!"
+                    "help_text": "This specifies the minimum length that the longest contig must have for the entire sample to be screened by antiSMASH.\n\nAny samples that do not reach this length will be not be sent to antiSMASH, therefore you will not receive output for these samples in your `--outdir`.\n\n> \u26a0\ufe0f This is not the same as `--bgc_antismash_contigminlength`, which specifies to only analyse contigs above that threshold but _within_ a sample that has already passed `--bgc_antismash_sampleminlength` sample filter!"
                 },
                 "bgc_antismash_contigminlength": {
                     "type": "integer",

From b156ac8c6c7e70199c585b13dc36d1a1d25ac73d Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 29 Mar 2023 15:24:11 +0200
Subject: [PATCH 36/72] Update prodigal + workflow

---
 modules.json                     |  2 +-
 modules/nf-core/prodigal/main.nf | 12 +++++++-----
 workflows/funcscan.nf            | 24 ++++++++++++++++--------
 3 files changed, 24 insertions(+), 14 deletions(-)

diff --git a/modules.json b/modules.json
index 63260881..044d3754 100644
--- a/modules.json
+++ b/modules.json
@@ -153,7 +153,7 @@
                     },
                     "prodigal": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "8c4f2d2ceeb5e9cc4a49a91c0e9a675b6724c043",
                         "installed_by": ["modules"]
                     },
                     "prokka": {
diff --git a/modules/nf-core/prodigal/main.nf b/modules/nf-core/prodigal/main.nf
index e5c28984..4206166d 100644
--- a/modules/nf-core/prodigal/main.nf
+++ b/modules/nf-core/prodigal/main.nf
@@ -12,11 +12,11 @@ process PRODIGAL {
     val(output_format)
 
     output:
-    tuple val(meta), path("${prefix}.${output_format}"),    emit: gene_annotations
-    tuple val(meta), path("${prefix}.fna"),                 emit: nucleotide_fasta
-    tuple val(meta), path("${prefix}.faa"),                 emit: amino_acid_fasta
-    tuple val(meta), path("${prefix}_all.txt"),             emit: all_gene_annotations
-    path "versions.yml",                                    emit: versions
+    tuple val(meta), path("${prefix}.${output_format}.gz"),    emit: gene_annotations
+    tuple val(meta), path("${prefix}.fna.gz"),                 emit: nucleotide_fasta
+    tuple val(meta), path("${prefix}.faa.gz"),                 emit: amino_acid_fasta
+    tuple val(meta), path("${prefix}_all.txt.gz"),             emit: all_gene_annotations
+    path "versions.yml",                                       emit: versions
 
     when:
     task.ext.when == null || task.ext.when
@@ -33,6 +33,8 @@ process PRODIGAL {
         -a "${prefix}.faa" \\
         -s "${prefix}_all.txt"
 
+    pigz -nm ${prefix}*
+
     cat <<-END_VERSIONS > versions.yml
     "${task.process}":
         prodigal: \$(prodigal -v 2>&1 | sed -n 's/Prodigal V\\(.*\\):.*/\\1/p')
diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 253208ca..64895337 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -88,7 +88,11 @@ include { BGC } from '../subworkflows/local/bgc'
 //
 include { MULTIQC                     } from '../modules/nf-core/multiqc/main'
 include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main'
-include { GUNZIP                      } from '../modules/nf-core/gunzip/main'
+include { GUNZIP as GUNZIP_FASTA_PREP } from '../modules/nf-core/gunzip/main'
+include { GUNZIP as GUNZIP_FNA        } from '../modules/nf-core/gunzip/main'
+include { GUNZIP as GUNZIP_FAA        } from '../modules/nf-core/gunzip/main'
+include { GUNZIP as GUNZIP_GFF        } from '../modules/nf-core/gunzip/main'
+include { GUNZIP as GUNZIP_GBK        } from '../modules/nf-core/gunzip/main'
 include { BIOAWK                      } from '../modules/nf-core/bioawk/main'
 include { PROKKA                      } from '../modules/nf-core/prokka/main'
 include { PRODIGAL as PRODIGAL_GFF    } from '../modules/nf-core/prodigal/main'
@@ -125,12 +129,12 @@ workflow FUNCSCAN {
             uncompressed: it[1]
         }
 
-    GUNZIP ( fasta_prep.compressed )
-    ch_versions = ch_versions.mix(GUNZIP.out.versions)
+    GUNZIP_FASTA_PREP ( fasta_prep.compressed )
+    ch_versions = ch_versions.mix(GUNZIP_FASTA_PREP.out.versions)
 
     // Merge all the already uncompressed and newly compressed FASTAs here into
     // a single input channel for downstream
-    ch_prepped_fastas = GUNZIP.out.gunzip
+    ch_prepped_fastas = GUNZIP_FASTA_PREP.out.gunzip
                         .mix(fasta_prep.uncompressed)
 
     // Add to meta the length of longest contig for downstream filtering
@@ -156,16 +160,20 @@ workflow FUNCSCAN {
 
         if ( params.annotation_tool == "prodigal" ) {
             PRODIGAL_GFF ( ch_prepped_input, "gff" )
+            GUNZIP_FAA ( PRODIGAL_GFF.out.amino_acid_fasta )
+            GUNZIP_FNA ( PRODIGAL_GFF.out.nucleotide_fasta)
+            GUNZIP_GFF ( PRODIGAL_GFF.out.gene_annotations )
             ch_versions              = ch_versions.mix(PRODIGAL_GFF.out.versions)
-            ch_annotation_faa        = PRODIGAL_GFF.out.amino_acid_fasta
-            ch_annotation_fna        = PRODIGAL_GFF.out.nucleotide_fasta
-            ch_annotation_gff        = PRODIGAL_GFF.out.gene_annotations
+            ch_annotation_faa        = GUNZIP_FAA.out.gunzip
+            ch_annotation_fna        = GUNZIP_FNA.out.gunzip
+            ch_annotation_gff        = GUNZIP_GFF.out.gunzip
             ch_annotation_gbk        = Channel.empty() // Prodigal doesn't produce GBK
 
             if ( params.save_annotations == true ) {
                 PRODIGAL_GBK ( ch_prepped_input, "gbk" )
+                GUNZIP_GBK ( PRODIGAL_GBK.out.gene_annotations)
                 ch_versions              = ch_versions.mix(PRODIGAL_GBK.out.versions)
-                ch_annotation_gbk        = PRODIGAL_GBK.out.gene_annotations
+                ch_annotation_gbk        = GUNZIP_GBK.out.gunzip
             }
         }   else if ( params.annotation_tool == "prokka" ) {
             PROKKA ( ch_prepped_input, [], [] )

From e575b05f03a8e63d806bde1c100f9198e122755d Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 29 Mar 2023 15:29:49 +0200
Subject: [PATCH 37/72] Update changelog

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index fa93e97d..05b98cb4 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -9,6 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
+- [#252](https://github.com/nf-core/funcscan/pull/252) Updated Prodigal to have compressed output files. (by @jasmezz)
 
 ### `Fixed`
 

From 54570206c38fe9d5520dd3608a903af8add879fd Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 29 Mar 2023 15:33:44 +0200
Subject: [PATCH 38/72] Need another commit to trigger CI tests

---
 CHANGELOG.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 05b98cb4..1e59b4d4 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -7,13 +7,13 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### `Added`
 
-- [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user (by @jfy133)
+- [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user. (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
 - [#252](https://github.com/nf-core/funcscan/pull/252) Updated Prodigal to have compressed output files. (by @jasmezz)
 
 ### `Fixed`
 
-- [#243](https://github.com/nf-core/funcscan/pull/243) Compress the ampcombi_complete_summary.csv in the output directory (by @louperelo)
+- [#243](https://github.com/nf-core/funcscan/pull/243) Compress the ampcombi_complete_summary.csv in the output directory. (by @louperelo)
 - [#237](https://github.com/nf-core/funcscan/pull/237) Reactivate DeepARG automatic database downloading and CI tests as server is now back up. (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off pipeline-irrelevant Bakta annotation steps by default. (by @jasmezz)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)

From b409f390bae8742b0f323b5fb53e4194eaee1f51 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 29 Mar 2023 15:36:28 +0200
Subject: [PATCH 39/72] Fix PR number in changelog

---
 CHANGELOG.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 1e59b4d4..8a022528 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -9,7 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user. (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
-- [#252](https://github.com/nf-core/funcscan/pull/252) Updated Prodigal to have compressed output files. (by @jasmezz)
+- [#253](https://github.com/nf-core/funcscan/pull/253) Updated Prodigal to have compressed output files. (by @jasmezz)
 
 ### `Fixed`
 

From 39edecc30ec55190f91db222d0b0901ac8d96091 Mon Sep 17 00:00:00 2001
From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
Date: Mon, 3 Apr 2023 15:21:51 +0000
Subject: [PATCH 40/72] Commit suggestions from code review [skip ci]

---
 workflows/funcscan.nf | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/workflows/funcscan.nf b/workflows/funcscan.nf
index 64895337..2ae618e7 100644
--- a/workflows/funcscan.nf
+++ b/workflows/funcscan.nf
@@ -173,7 +173,7 @@ workflow FUNCSCAN {
                 PRODIGAL_GBK ( ch_prepped_input, "gbk" )
                 GUNZIP_GBK ( PRODIGAL_GBK.out.gene_annotations)
                 ch_versions              = ch_versions.mix(PRODIGAL_GBK.out.versions)
-                ch_annotation_gbk        = GUNZIP_GBK.out.gunzip
+                ch_annotation_gbk        = PRODIGAL_GBK.out.gene_annotations // Prodigal GBK output stays zipped because it is currently not used by any downstream subworkflow.
             }
         }   else if ( params.annotation_tool == "prokka" ) {
             PROKKA ( ch_prepped_input, [], [] )

From 75b32b85d067ef6f78a6496b5afc672a2f8c2347 Mon Sep 17 00:00:00 2001
From: darcy220606 <ananhamido@hotmail.com>
Date: Wed, 5 Apr 2023 17:07:26 +0200
Subject: [PATCH 41/72] Bump macrel version to 1.2.0

---
 modules.json                           | 2 +-
 modules/nf-core/macrel/contigs/main.nf | 6 +++---
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/modules.json b/modules.json
index 63260881..93e78acb 100644
--- a/modules.json
+++ b/modules.json
@@ -143,7 +143,7 @@
                     },
                     "macrel/contigs": {
                         "branch": "master",
-                        "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c",
+                        "git_sha": "a5a5bb12e7cc25658fdc97d810f2d6688cdae169",
                         "installed_by": ["modules"]
                     },
                     "multiqc": {
diff --git a/modules/nf-core/macrel/contigs/main.nf b/modules/nf-core/macrel/contigs/main.nf
index 62496152..1eb1c0a0 100644
--- a/modules/nf-core/macrel/contigs/main.nf
+++ b/modules/nf-core/macrel/contigs/main.nf
@@ -2,10 +2,10 @@ process MACREL_CONTIGS {
     tag "$meta.id"
     label 'process_medium'
 
-    conda "bioconda::macrel=1.1.0"
+    conda "bioconda::macrel=1.2.0"
     container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ?
-        'https://depot.galaxyproject.org/singularity/macrel:1.1.0--py36hc5360cc_0':
-        'quay.io/biocontainers/macrel:1.1.0--py36hc5360cc_0' }"
+        'https://depot.galaxyproject.org/singularity/macrel:1.2.0--pyh5e36f6f_0':
+        'quay.io/biocontainers/macrel:1.2.0--pyh5e36f6f_0' }"
 
     input:
     tuple val(meta), path(fasta)

From 749dac69fb1a147f7a10d304946313e0802f9679 Mon Sep 17 00:00:00 2001
From: darcy220606 <ananhamido@hotmail.com>
Date: Wed, 5 Apr 2023 17:10:52 +0200
Subject: [PATCH 42/72] harshels alignments in amp.nf :)

---
 subworkflows/local/amp.nf | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/subworkflows/local/amp.nf b/subworkflows/local/amp.nf
index f857ec46..6add2e7f 100644
--- a/subworkflows/local/amp.nf
+++ b/subworkflows/local/amp.nf
@@ -33,28 +33,28 @@ workflow AMP {
     // AMPLIFY
     if ( !params.amp_skip_amplify ) {
         AMPLIFY_PREDICT ( ch_faa_for_amplify, [] )
-        ch_versions = ch_versions.mix(AMPLIFY_PREDICT.out.versions)
-        ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(AMPLIFY_PREDICT.out.tsv)
+        ch_versions                 = ch_versions.mix(AMPLIFY_PREDICT.out.versions)
+        ch_ampresults_for_ampcombi  = ch_ampresults_for_ampcombi.mix(AMPLIFY_PREDICT.out.tsv)
     }
 
     // MACREL
     if ( !params.amp_skip_macrel ) {
         MACREL_CONTIGS ( contigs )
-        ch_versions = ch_versions.mix(MACREL_CONTIGS.out.versions)
+        ch_versions                 = ch_versions.mix(MACREL_CONTIGS.out.versions)
         GUNZIP_MACREL_PRED ( MACREL_CONTIGS.out.amp_prediction )
         GUNZIP_MACREL_ORFS ( MACREL_CONTIGS.out.all_orfs )
-        ch_versions = ch_versions.mix(GUNZIP_MACREL_PRED.out.versions)
-        ch_versions = ch_versions.mix(GUNZIP_MACREL_ORFS.out.versions)
-        ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(GUNZIP_MACREL_PRED.out.gunzip)
-        ch_macrel_faa = ch_macrel_faa.mix(GUNZIP_MACREL_ORFS.out.gunzip)
-        ch_faa_for_ampcombi = ch_faa_for_ampcombi.mix(ch_macrel_faa)
+        ch_versions                 = ch_versions.mix(GUNZIP_MACREL_PRED.out.versions)
+        ch_versions                 = ch_versions.mix(GUNZIP_MACREL_ORFS.out.versions)
+        ch_ampresults_for_ampcombi  = ch_ampresults_for_ampcombi.mix(GUNZIP_MACREL_PRED.out.gunzip)
+        ch_macrel_faa               = ch_macrel_faa.mix(GUNZIP_MACREL_ORFS.out.gunzip)
+        ch_faa_for_ampcombi         = ch_faa_for_ampcombi.mix(ch_macrel_faa)
     }
 
     // AMPIR
     if ( !params.amp_skip_ampir ) {
         AMPIR ( ch_faa_for_ampir, params.amp_ampir_model, params.amp_ampir_minlength, 0.0 )
-        ch_versions = ch_versions.mix(AMPIR.out.versions)
-        ch_ampresults_for_ampcombi = ch_ampresults_for_ampcombi.mix(AMPIR.out.amps_tsv)
+        ch_versions                 = ch_versions.mix(AMPIR.out.versions)
+        ch_ampresults_for_ampcombi  = ch_ampresults_for_ampcombi.mix(AMPIR.out.amps_tsv)
     }
 
     // HMMSEARCH

From c51412b9152984a98cf43079f5a0b496b8ebf47d Mon Sep 17 00:00:00 2001
From: darcy220606 <ananhamido@hotmail.com>
Date: Thu, 13 Apr 2023 18:34:10 +0200
Subject: [PATCH 43/72] update changelog and output.md

---
 CHANGELOG.md   | 1 +
 docs/output.md | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index fa93e97d..8f5f848d 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -9,6 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - [#238](https://github.com/nf-core/funcscan/pull/238) Added dedicated DRAMP database downloading step for AMPcombi to prevent parallel downloads when no database provided by user (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
+- [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `samplename.json` in the RGI directory. The default ouput for RGI is now only `samplename.txt`. (by @darcy220606)
 
 ### `Fixed`
 
diff --git a/docs/output.md b/docs/output.md
index 84cccff2..47382059 100644
--- a/docs/output.md
+++ b/docs/output.md
@@ -298,8 +298,8 @@ Output Summaries:
 <summary>Output files</summary>
 
 - `rgi/`
-  - `<samplename>.json`: hit results in json format
   - `<samplename>.txt`: hit results table separated by '#'
+  - `<samplename>.json`: hit results in json format (only if `--arg_rgi_savejson` supplied)
   - `temp/`:
     - `<samplename>.fasta.temp.*.json`: temporary json files, '\*' stands for 'homolog', 'overexpression', 'predictedGenes' and 'predictedGenes.protein' (only if `--arg_rgi_savetmpfiles` supplied).
 

From 1bca43843f5d33007a4f7cb15c6c512bc47666b0 Mon Sep 17 00:00:00 2001
From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com>
Date: Thu, 13 Apr 2023 18:37:29 +0200
Subject: [PATCH 44/72] Update nextflow_schema.json

Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
---
 nextflow_schema.json | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/nextflow_schema.json b/nextflow_schema.json
index 548b259a..dbe53330 100644
--- a/nextflow_schema.json
+++ b/nextflow_schema.json
@@ -703,7 +703,7 @@
                 "arg_rgi_savejson": {
                     "type": "boolean",
                     "description": "Save RGI output .json file.",
-                    "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions ina  format that can be can be uploaded to the CARD Website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details . By default it is generated in the working directory but not saved because the files are quite large and are not required downstream in the pipeline. ",
+                    "help_text": "When activated, this flag saves the `.json` file in the RGI output directory. The `.json` file contains the ARG predictions in a format that can be can be uploaded to the CARD website for visualization. See [RGI documentation](https://github.com/arpcard/rgi) for more details. By default, the `.json` file is generated in the working directory but not saved in the results directory to save disk space (`.json` file is quite large and not required downstream in the pipeline). ",
                     "fa_icon": "fas fa-ad"
                 },
                 "arg_rgi_savetmpfiles": {

From 23197b3e4bee3ef817a05da710246ede6529a532 Mon Sep 17 00:00:00 2001
From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com>
Date: Thu, 13 Apr 2023 18:46:11 +0200
Subject: [PATCH 45/72] Update changelog with macrel version

---
 CHANGELOG.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 53b280f1..3d94a6c0 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -16,7 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#237](https://github.com/nf-core/funcscan/pull/237) Reactivate DeepARG automatic database downloading and CI tests as server is now back up. (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off pipeline-irrelevant Bakta annotation steps by default. (by @jasmezz)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)
-- [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own. (by @Darcy220606)
+- [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own and upgraded MACREL from `1.1.0` to `1.2.0` (by @Darcy220606)
 - [#248](https://github.com/nf-core/funcscan/pull/248) Applied best-practice `error("message")` to all (sub)workflow files. (by @jasmezz)
 
 ### `Dependencies`

From 6b34f551cf1a1de9b0cfa8bcf8a6d88699c967bd Mon Sep 17 00:00:00 2001
From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com>
Date: Thu, 13 Apr 2023 18:46:47 +0200
Subject: [PATCH 46/72] Update CHANGELOG.md

---
 CHANGELOG.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 3d94a6c0..f4e4a119 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -16,7 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#237](https://github.com/nf-core/funcscan/pull/237) Reactivate DeepARG automatic database downloading and CI tests as server is now back up. (by @jfy133)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Improved annotation speed by switching off pipeline-irrelevant Bakta annotation steps by default. (by @jasmezz)
 - [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)
-- [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own and upgraded MACREL from `1.1.0` to `1.2.0` (by @Darcy220606)
+- [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own and upgraded MACREL from version `1.1.0` to `1.2.0` (by @Darcy220606)
 - [#248](https://github.com/nf-core/funcscan/pull/248) Applied best-practice `error("message")` to all (sub)workflow files. (by @jasmezz)
 
 ### `Dependencies`

From 7d1b977b9b6b7af16f90fa6eef21bc5995e4a0db Mon Sep 17 00:00:00 2001
From: Anan Ibrahim <81744003+Darcy220606@users.noreply.github.com>
Date: Fri, 14 Apr 2023 15:34:35 +0200
Subject: [PATCH 47/72] Add reviewer suggestions

Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
---
 CHANGELOG.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 2f9725e1..ce069e85 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -11,7 +11,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#235](https://github.com/nf-core/funcscan/pull/235) Added parameter `annotation_bakta_db_downloadtype` to be able to switch between downloading either full (33.1 GB) or light (1.3 GB excluding UPS, IPS, PSC, see parameter description) versions of the Bakta database. (by @jasmezz)
 - [#249](https://github.com/nf-core/funcscan/pull/249) Added bakta annotation to CI tests. (by @jasmezz)
 - [#251](https://github.com/nf-core/funcscan/pull/251) Added annotation tool: Pyrodigal. (by @jasmezz)
-- [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `samplename.json` in the RGI directory. The default ouput for RGI is now only `samplename.txt`. (by @darcy220606)
+- [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `<samplename>.json` in the RGI directory. The default ouput for RGI is now only `<samplename>.txt`. (by @darcy220606)
 - [#253](https://github.com/nf-core/funcscan/pull/253) Updated Prodigal to have compressed output files. (by @jasmezz)
 
 ### `Fixed`

From 23b8afee9b49f7d564aa623df3eef55234340e40 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 17 Apr 2023 17:03:00 +0200
Subject: [PATCH 48/72] Added function to scan whole antiSMASH directory

---
 bin/comBGC.py | 62 ++++++++++++++++++++++++++++++++++++++++++++-------
 1 file changed, 54 insertions(+), 8 deletions(-)

diff --git a/bin/comBGC.py b/bin/comBGC.py
index ee703619..8eff2a3d 100755
--- a/bin/comBGC.py
+++ b/bin/comBGC.py
@@ -32,7 +32,7 @@
 SOFTWARE.
 """
 
-tool_version = "0.5"
+tool_version = "0.6.0"
 welcome = """\
                 ........................
                     * comBGC v.{version} *
@@ -61,7 +61,9 @@
 these can be:
 - antiSMASH: <sample name>.gbk and (optional) knownclusterblast/ directory
 - DeepBGC:   <sample name>.bgc.tsv
-- GECCO:     <sample name>.clusters.tsv""",
+- GECCO:     <sample name>.clusters.tsv
+Note: Please provide files from a single sample only. If you would like to
+summarize multiple samples, please see the --antismash_dir flag.""",
 )
 parser.add_argument(
     "-o",
@@ -73,6 +75,16 @@
     type=str,
     default=".",
 )
+parser.add_argument(
+    "-a",
+    "--antismash_dir",
+    metavar="PATH",
+    dest="antismash_dir",
+    nargs="?",
+    help="""directory of antiSMASH output. Should contain subfolders (one per
+sample). Can only be used if --input is not specified.""",
+    type=str,
+)
 parser.add_argument("-vv", "--verbose", help="increase output verbosity", action="store_true")
 parser.add_argument("-v", "--version", help="show version number and exit", action="store_true")
 
@@ -81,6 +93,7 @@
 
 # Assign input arguments to variables
 input = args.input
+dir_antismash = args.antismash_dir
 outdir = args.outdir
 verbose = args.verbose
 version = args.version
@@ -111,8 +124,13 @@
         elif path.endswith("knownclusterblast/"):
             input_antismash.append(path)
 
+if input and dir_antismash:
+    exit(
+        "The flags --input and --antismash_dir are mutually exclusive.\nPlease use only one of them (or see --help for how to use)."
+    )
+
 # Make sure that at least one input argument is given
-if not (input_antismash or input_gecco or input_deepbgc):
+if not (input_antismash or input_gecco or input_deepbgc or dir_antismash):
     exit("Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help")
 
 ########################
@@ -120,6 +138,24 @@
 ########################
 
 
+def prepare_multisample_input_antismash(antismash_dir):
+    """
+    Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories)
+    """
+    sample_paths = []
+    for root, subdirs, files in os.walk(antismash_dir):
+        antismash_file = "/".join([root, "index.html"])
+        if os.path.exists(antismash_file):
+            sample = root.split("/")[-1]
+            gbk_path = "/".join([root, sample]) + ".gbk"
+            kkb_path = "/".join([root, "knownclusterblast"])
+            if os.path.exists(kkb_path):
+                sample_paths.append([gbk_path, kkb_path])
+            else:
+                sample_paths.append([gbk_path])
+    return sample_paths
+
+
 def parse_knownclusterblast(kcb_file_path):
     """
     Extract MIBiG IDs from knownclusterblast TXT file.
@@ -148,9 +184,6 @@ def antismash_workflow(antismash_paths):
     - Return data frame with aggregated info.
     """
 
-    if verbose:
-        print("\nParsing antiSMASH files\n... ", end="")
-
     antismash_sum_cols = [
         "Sample_ID",
         "Prediction_tool",
@@ -186,6 +219,9 @@ def antismash_workflow(antismash_paths):
 
     # Aggregate information
     Sample_ID = gbk_path.split("/")[-1].split(".gbk")[-2]  # Assuming file name equals sample name
+    if verbose:
+        print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="")
+
     with open(gbk_path) as gbk:
         for record in SeqIO.parse(gbk, "genbank"):  # GBK records are contigs in this case
             # Initiate variables per contig
@@ -514,7 +550,11 @@ def gecco_workflow(gecco_paths):
 ########################
 
 if __name__ == "__main__":
-    tools = {"antiSMASH": input_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
+    if input_antismash:
+        tools = {"antiSMASH": input_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
+    elif dir_antismash:
+        tools = {"antiSMASH": dir_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
+
     tools_provided = {}
 
     for tool in tools.keys():
@@ -532,7 +572,13 @@ def gecco_workflow(gecco_paths):
 
     for tool in tools_provided.keys():
         if tool == "antiSMASH":
-            summary_antismash = antismash_workflow(input_antismash)
+            if dir_antismash:
+                antismash_paths = prepare_multisample_input_antismash(dir_antismash)
+                for input_antismash in antismash_paths:
+                    summary_antismash_temp = antismash_workflow(input_antismash)
+                    summary_antismash = pd.concat([summary_antismash, summary_antismash_temp])
+            else:
+                summary_antismash = antismash_workflow(input_antismash)
         elif tool == "deepBGC":
             summary_deepbgc = deepbgc_workflow(input_deepbgc)
         elif tool == "GECCO":

From 399dd3f4cbb0d1d6821eba1c82d97439e9b2dd40 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Mon, 17 Apr 2023 17:09:40 +0200
Subject: [PATCH 49/72] Update changelog

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 61ab10a6..e6045d64 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#251](https://github.com/nf-core/funcscan/pull/251) Added annotation tool: Pyrodigal. (by @jasmezz)
 - [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `<samplename>.json` in the RGI directory. The default ouput for RGI is now only `<samplename>.txt`. (by @darcy220606)
 - [#253](https://github.com/nf-core/funcscan/pull/253) Updated Prodigal to have compressed output files. (by @jasmezz)
+- [#258](https://github.com/nf-core/funcscan/pull/258) Added comBGC function to screen whole directory of antiSMASH output (one subfolder per sample). (by @jasmezz)
 
 ### `Fixed`
 

From d369b719a61c38de3dd24244660cd81ccae38afe Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Tue, 18 Apr 2023 11:22:01 +0200
Subject: [PATCH 50/72] Fix bug causing crash with non-antismash input

---
 bin/comBGC.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/bin/comBGC.py b/bin/comBGC.py
index 8eff2a3d..a4fc0c34 100755
--- a/bin/comBGC.py
+++ b/bin/comBGC.py
@@ -554,6 +554,8 @@ def gecco_workflow(gecco_paths):
         tools = {"antiSMASH": input_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
     elif dir_antismash:
         tools = {"antiSMASH": dir_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
+    else:
+        tools = {"antiSMASH": [], "deepBGC": input_deepbgc, "GECCO": input_gecco}
 
     tools_provided = {}
 

From b7ae84eea40cc1065a1769d8601cf03f47fa5ff4 Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Thu, 20 Apr 2023 11:44:45 +0200
Subject: [PATCH 51/72] Tweak default resources based on feedback from
 @alexhbnr and @Darcy220606

---
 conf/base.config | 46 +++++++++++++++++++++++++++-------------------
 1 file changed, 27 insertions(+), 19 deletions(-)

diff --git a/conf/base.config b/conf/base.config
index 2b9ee338..3aa2d183 100644
--- a/conf/base.config
+++ b/conf/base.config
@@ -67,12 +67,12 @@ process {
     */
 
     withName: GUNZIP {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
     withName: UNTAR {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
@@ -81,48 +81,55 @@ process {
     }
 
     withName: PROKKA {
-        memory = { check_max( 4.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 84.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
         time   = { check_max( 8.h  * task.attempt, 'time'   ) }
     }
 
     withName: PRODIGAL_GFF {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
     withName: PRODIGAL_GBK {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
+    withName: BAKTA {
+        memory = { check_max( 64.GB * task.attempt, 'memory'  ) }
+        cpus   = { check_max( 8    * task.attempt, 'cpus'   ) }
+        time   = { check_max( 8.h  * task.attempt, 'time'   ) }
+    }
+
+
     withName: ABRICATE_RUN {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
     }
 
     withName: AMRFINDERPLUS_RUN {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
     withName: DEEPARG_DOWNLOADDATA {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
     withName: DEEPARG_PREDICT {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
     withName: FARGENE {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
     }
 
     withName: RGI_MAIN {
-        memory = { check_max( 12.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 28.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
     }
 
@@ -134,11 +141,11 @@ process {
     withName: AMPLIFY_PREDICT {
         memory = { check_max( 16.GB * task.attempt, 'memory'  ) }
         cpus   = 1
-        time   = { check_max( 8.h  * task.attempt, 'time'   ) }
+        time   = { check_max( 24.h  * task.attempt, 'time'   ) }
     }
 
     withName: AMP_HMMER_HMMSEARCH {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
     }
 
@@ -148,7 +155,7 @@ process {
     }
 
     withName: BGC_HMMER_HMMSEARCH {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
     }
 
@@ -164,18 +171,18 @@ process {
     }
 
     withName: DEEPBGC_DOWNLOAD {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
     withName: DEEPBGC_PIPELINE {
-        memory = { check_max( 1.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = 1
-        time   = { check_max( 12.h  * task.attempt, 'time'   ) }
+        time   = { check_max( 24.h  * task.attempt, 'time'   ) }
     }
 
     withName: GECCO_RUN {
-        memory = { check_max( 8.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 16.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
     }
 
@@ -190,7 +197,7 @@ process {
     }
 
     withName: HAMRONIZATION_DEEPARG {
-        memory = { check_max( 4.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 8.GB * task.attempt, 'memory'  ) }
         cpus   = 1
     }
 
@@ -211,5 +218,6 @@ process {
 
     withName: AMPCOMBI {
         memory = { check_max( 8.GB * task.attempt, 'memory'  ) }
+        time   = { check_max( 2.h   * task.attempt, 'time'    ) }
     }
 }

From 31c448dd8a925aa26aa602fbc00a1dd136a96dce Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Thu, 20 Apr 2023 11:47:06 +0200
Subject: [PATCH 52/72] UYpdate CHANGELOG

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 61ab10a6..0d5f4fe0 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -22,6 +22,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)
 - [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own and upgraded MACREL from version `1.1.0` to `1.2.0` (by @Darcy220606)
 - [#248](https://github.com/nf-core/funcscan/pull/248) Applied best-practice `error("message")` to all (sub)workflow files. (by @jasmezz)
+- [#254](https://github.com/nf-core/funcscan/pull/254) Further resource optimisation based on feedback from 'realworld' datasets (ongoing, reported by @alexhbnr and @Darcy220606, fix by @jfy133)
 
 ### `Dependencies`
 

From 44090497bca5754641b1bd3de9cab2026e8262ba Mon Sep 17 00:00:00 2001
From: "James A. Fellows Yates" <jfy133@gmail.com>
Date: Thu, 20 Apr 2023 11:49:02 +0200
Subject: [PATCH 53/72] Update CHANGELOG.md

---
 CHANGELOG.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 0d5f4fe0..f085fe48 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -22,7 +22,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)
 - [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own and upgraded MACREL from version `1.1.0` to `1.2.0` (by @Darcy220606)
 - [#248](https://github.com/nf-core/funcscan/pull/248) Applied best-practice `error("message")` to all (sub)workflow files. (by @jasmezz)
-- [#254](https://github.com/nf-core/funcscan/pull/254) Further resource optimisation based on feedback from 'realworld' datasets (ongoing, reported by @alexhbnr and @Darcy220606, fix by @jfy133)
+- [#254](https://github.com/nf-core/funcscan/pull/254) Further resource optimisation based on feedback from 'real world' datasets (ongoing, reported by @alexhbnr and @Darcy220606, fix by @jfy133)
 
 ### `Dependencies`
 

From f5d9955abefc2d32a69cf5863de6e7140fab66d1 Mon Sep 17 00:00:00 2001
From: "James A. Fellows Yates" <jfy133@gmail.com>
Date: Thu, 20 Apr 2023 11:52:24 +0200
Subject: [PATCH 54/72] Update conf/base.config

---
 conf/base.config | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/conf/base.config b/conf/base.config
index 3aa2d183..b15db9df 100644
--- a/conf/base.config
+++ b/conf/base.config
@@ -81,7 +81,7 @@ process {
     }
 
     withName: PROKKA {
-        memory = { check_max( 84.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 8.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
         time   = { check_max( 8.h  * task.attempt, 'time'   ) }
     }

From 859ef8e15e373da0542666b637185a198736c79a Mon Sep 17 00:00:00 2001
From: "James A. Fellows Yates" <jfy133@gmail.com>
Date: Thu, 20 Apr 2023 11:52:43 +0200
Subject: [PATCH 55/72] Update conf/base.config

---
 conf/base.config | 1 -
 1 file changed, 1 deletion(-)

diff --git a/conf/base.config b/conf/base.config
index b15db9df..7de812de 100644
--- a/conf/base.config
+++ b/conf/base.config
@@ -102,7 +102,6 @@ process {
         time   = { check_max( 8.h  * task.attempt, 'time'   ) }
     }
 
-
     withName: ABRICATE_RUN {
         memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
         cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }

From e128692e277f1d33859310c13640b96834e88a73 Mon Sep 17 00:00:00 2001
From: "James A. Fellows Yates" <jfy133@gmail.com>
Date: Thu, 20 Apr 2023 12:46:53 +0200
Subject: [PATCH 56/72] Update CHANGELOG.md

Co-authored-by: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
---
 CHANGELOG.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index f085fe48..5f56d988 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -22,7 +22,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#235](https://github.com/nf-core/funcscan/pull/235) Renamed parameter `annotation_bakta_db` to `annotation_bakta_db_localpath`. (by @jasmezz)
 - [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own and upgraded MACREL from version `1.1.0` to `1.2.0` (by @Darcy220606)
 - [#248](https://github.com/nf-core/funcscan/pull/248) Applied best-practice `error("message")` to all (sub)workflow files. (by @jasmezz)
-- [#254](https://github.com/nf-core/funcscan/pull/254) Further resource optimisation based on feedback from 'real world' datasets (ongoing, reported by @alexhbnr and @Darcy220606, fix by @jfy133)
+- [#254](https://github.com/nf-core/funcscan/pull/254) Further resource optimisation based on feedback from 'real world' datasets. (ongoing, reported by @alexhbnr and @Darcy220606, fix by @jfy133)
 
 ### `Dependencies`
 

From 9f17de212ccfd6c5e41e58adf3c0fb4b49e11ce0 Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Thu, 20 Apr 2023 12:49:03 +0200
Subject: [PATCH 57/72] =?UTF-8?q?Harshil=20align=E2=84=A2=EF=B8=8F?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 conf/base.config | 38 +++++++++++++++++++-------------------
 1 file changed, 19 insertions(+), 19 deletions(-)

diff --git a/conf/base.config b/conf/base.config
index 3aa2d183..296e9c88 100644
--- a/conf/base.config
+++ b/conf/base.config
@@ -43,7 +43,7 @@ process {
     withLabel:process_high {
         cpus   = { check_max( 12    * task.attempt, 'cpus'    ) }
         memory = { check_max( 72.GB * task.attempt, 'memory'  ) }
-        time   = { check_max( 1.h  * task.attempt, 'time'    ) }
+        time   = { check_max( 1.h  * task.attempt, 'time'     ) }
     }
     withLabel:process_long {
         time   = { check_max( 20.h  * task.attempt, 'time'    ) }
@@ -81,9 +81,9 @@ process {
     }
 
     withName: PROKKA {
-        memory = { check_max( 84.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
-        time   = { check_max( 8.h  * task.attempt, 'time'   ) }
+        memory = { check_max( 84.GB * task.attempt, 'memory' ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
+        time   = { check_max( 8.h  * task.attempt, 'time'    ) }
     }
 
     withName: PRODIGAL_GFF {
@@ -97,15 +97,15 @@ process {
     }
 
     withName: BAKTA {
-        memory = { check_max( 64.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 8    * task.attempt, 'cpus'   ) }
-        time   = { check_max( 8.h  * task.attempt, 'time'   ) }
+        memory = { check_max( 64.GB * task.attempt, 'memory' ) }
+        cpus   = { check_max( 8    * task.attempt, 'cpus'    ) }
+        time   = { check_max( 8.h  * task.attempt, 'time'    ) }
     }
 
 
     withName: ABRICATE_RUN {
         memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
     }
 
     withName: AMRFINDERPLUS_RUN {
@@ -125,12 +125,12 @@ process {
 
     withName: FARGENE {
         memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
     }
 
     withName: RGI_MAIN {
-        memory = { check_max( 28.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
+        memory = { check_max( 28.GB * task.attempt, 'memory' ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
     }
 
     withName: AMPIR {
@@ -139,28 +139,28 @@ process {
     }
 
     withName: AMPLIFY_PREDICT {
-        memory = { check_max( 16.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 16.GB * task.attempt, 'memory' ) }
         cpus   = 1
         time   = { check_max( 24.h  * task.attempt, 'time'   ) }
     }
 
     withName: AMP_HMMER_HMMSEARCH {
         memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
     }
 
     withName: MACREL_CONTIGS {
         memory = { check_max( 4.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
     }
 
     withName: BGC_HMMER_HMMSEARCH {
         memory = { check_max( 2.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
     }
 
     withName: ANTISMASH_ANTISMASHLITE {
-        memory = { check_max( 64.GB * task.attempt, 'memory'  ) }
+        memory = { check_max( 64.GB * task.attempt, 'memory' ) }
         cpus   = { check_max( 8     * task.attempt, 'cpus'   ) }
         time   = { check_max( 12.h  * task.attempt, 'time'   ) }
     }
@@ -182,8 +182,8 @@ process {
     }
 
     withName: GECCO_RUN {
-        memory = { check_max( 16.GB * task.attempt, 'memory'  ) }
-        cpus   = { check_max( 4    * task.attempt, 'cpus'   ) }
+        memory = { check_max( 16.GB * task.attempt, 'memory' ) }
+        cpus   = { check_max( 4    * task.attempt, 'cpus'    ) }
     }
 
     withName: HAMRONIZATION_ABRICATE {
@@ -218,6 +218,6 @@ process {
 
     withName: AMPCOMBI {
         memory = { check_max( 8.GB * task.attempt, 'memory'  ) }
-        time   = { check_max( 2.h   * task.attempt, 'time'    ) }
+        time   = { check_max( 2.h   * task.attempt, 'time'   ) }
     }
 }

From f2748a8762a4b3f3210198a0e4962990938f370e Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Thu, 20 Apr 2023 16:14:28 +0200
Subject: [PATCH 58/72] Apply suggestions from code review [skip ci]

---
 bin/comBGC.py | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/bin/comBGC.py b/bin/comBGC.py
index 8eff2a3d..a160b069 100755
--- a/bin/comBGC.py
+++ b/bin/comBGC.py
@@ -63,7 +63,7 @@
 - DeepBGC:   <sample name>.bgc.tsv
 - GECCO:     <sample name>.clusters.tsv
 Note: Please provide files from a single sample only. If you would like to
-summarize multiple samples, please see the --antismash_dir flag.""",
+summarize multiple samples, please see the --antismash_multiple_samples flag.""",
 )
 parser.add_argument(
     "-o",
@@ -77,9 +77,9 @@
 )
 parser.add_argument(
     "-a",
-    "--antismash_dir",
+    "--antismash_multiple_samples",
     metavar="PATH",
-    dest="antismash_dir",
+    dest="antismash_multiple_samples",
     nargs="?",
     help="""directory of antiSMASH output. Should contain subfolders (one per
 sample). Can only be used if --input is not specified.""",
@@ -93,7 +93,7 @@
 
 # Assign input arguments to variables
 input = args.input
-dir_antismash = args.antismash_dir
+dir_antismash = args.antismash_multiple_samples
 outdir = args.outdir
 verbose = args.verbose
 version = args.version
@@ -126,7 +126,7 @@
 
 if input and dir_antismash:
     exit(
-        "The flags --input and --antismash_dir are mutually exclusive.\nPlease use only one of them (or see --help for how to use)."
+        "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)."
     )
 
 # Make sure that at least one input argument is given
@@ -553,7 +553,7 @@ def gecco_workflow(gecco_paths):
     if input_antismash:
         tools = {"antiSMASH": input_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
     elif dir_antismash:
-        tools = {"antiSMASH": dir_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
+        tools = {"antiSMASH": dir_antismash}
 
     tools_provided = {}
 

From ae9a8feb5e0d24f4717ee87c8f70e99383088c42 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 21 Apr 2023 09:10:26 +0200
Subject: [PATCH 59/72] Fix linting [skip ci]

---
 bin/comBGC.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/bin/comBGC.py b/bin/comBGC.py
index f3aebb2e..53cd64a6 100755
--- a/bin/comBGC.py
+++ b/bin/comBGC.py
@@ -557,7 +557,6 @@ def gecco_workflow(gecco_paths):
     else:
         tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco}
 
-
     tools_provided = {}
 
     for tool in tools.keys():

From f6b2e3794a7f42560c168705cf5ceff80f6b9690 Mon Sep 17 00:00:00 2001
From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
Date: Fri, 21 Apr 2023 07:12:54 +0000
Subject: [PATCH 60/72] Revert "ComBGC: Add functionality to screen whole
 sample directory (antismash)"

---
 CHANGELOG.md  |  1 -
 bin/comBGC.py | 64 +++++++--------------------------------------------
 2 files changed, 8 insertions(+), 57 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index a5832ce4..5f56d988 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -13,7 +13,6 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#251](https://github.com/nf-core/funcscan/pull/251) Added annotation tool: Pyrodigal. (by @jasmezz)
 - [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `<samplename>.json` in the RGI directory. The default ouput for RGI is now only `<samplename>.txt`. (by @darcy220606)
 - [#253](https://github.com/nf-core/funcscan/pull/253) Updated Prodigal to have compressed output files. (by @jasmezz)
-- [#258](https://github.com/nf-core/funcscan/pull/258) Added comBGC function to screen whole directory of antiSMASH output (one subfolder per sample). (by @jasmezz)
 
 ### `Fixed`
 
diff --git a/bin/comBGC.py b/bin/comBGC.py
index 53cd64a6..ee703619 100755
--- a/bin/comBGC.py
+++ b/bin/comBGC.py
@@ -32,7 +32,7 @@
 SOFTWARE.
 """
 
-tool_version = "0.6.0"
+tool_version = "0.5"
 welcome = """\
                 ........................
                     * comBGC v.{version} *
@@ -61,9 +61,7 @@
 these can be:
 - antiSMASH: <sample name>.gbk and (optional) knownclusterblast/ directory
 - DeepBGC:   <sample name>.bgc.tsv
-- GECCO:     <sample name>.clusters.tsv
-Note: Please provide files from a single sample only. If you would like to
-summarize multiple samples, please see the --antismash_multiple_samples flag.""",
+- GECCO:     <sample name>.clusters.tsv""",
 )
 parser.add_argument(
     "-o",
@@ -75,16 +73,6 @@
     type=str,
     default=".",
 )
-parser.add_argument(
-    "-a",
-    "--antismash_multiple_samples",
-    metavar="PATH",
-    dest="antismash_multiple_samples",
-    nargs="?",
-    help="""directory of antiSMASH output. Should contain subfolders (one per
-sample). Can only be used if --input is not specified.""",
-    type=str,
-)
 parser.add_argument("-vv", "--verbose", help="increase output verbosity", action="store_true")
 parser.add_argument("-v", "--version", help="show version number and exit", action="store_true")
 
@@ -93,7 +81,6 @@
 
 # Assign input arguments to variables
 input = args.input
-dir_antismash = args.antismash_multiple_samples
 outdir = args.outdir
 verbose = args.verbose
 version = args.version
@@ -124,13 +111,8 @@
         elif path.endswith("knownclusterblast/"):
             input_antismash.append(path)
 
-if input and dir_antismash:
-    exit(
-        "The flags --input and --antismash_multiple_samples are mutually exclusive.\nPlease use only one of them (or see --help for how to use)."
-    )
-
 # Make sure that at least one input argument is given
-if not (input_antismash or input_gecco or input_deepbgc or dir_antismash):
+if not (input_antismash or input_gecco or input_deepbgc):
     exit("Please specify at least one input file (i.e. output from antismash, deepbgc, or gecco) or see --help")
 
 ########################
@@ -138,24 +120,6 @@
 ########################
 
 
-def prepare_multisample_input_antismash(antismash_dir):
-    """
-    Prepare string of input paths of a given antiSMASH output folder (with sample subdirectories)
-    """
-    sample_paths = []
-    for root, subdirs, files in os.walk(antismash_dir):
-        antismash_file = "/".join([root, "index.html"])
-        if os.path.exists(antismash_file):
-            sample = root.split("/")[-1]
-            gbk_path = "/".join([root, sample]) + ".gbk"
-            kkb_path = "/".join([root, "knownclusterblast"])
-            if os.path.exists(kkb_path):
-                sample_paths.append([gbk_path, kkb_path])
-            else:
-                sample_paths.append([gbk_path])
-    return sample_paths
-
-
 def parse_knownclusterblast(kcb_file_path):
     """
     Extract MIBiG IDs from knownclusterblast TXT file.
@@ -184,6 +148,9 @@ def antismash_workflow(antismash_paths):
     - Return data frame with aggregated info.
     """
 
+    if verbose:
+        print("\nParsing antiSMASH files\n... ", end="")
+
     antismash_sum_cols = [
         "Sample_ID",
         "Prediction_tool",
@@ -219,9 +186,6 @@ def antismash_workflow(antismash_paths):
 
     # Aggregate information
     Sample_ID = gbk_path.split("/")[-1].split(".gbk")[-2]  # Assuming file name equals sample name
-    if verbose:
-        print("\nParsing antiSMASH file(s): " + Sample_ID + "\n... ", end="")
-
     with open(gbk_path) as gbk:
         for record in SeqIO.parse(gbk, "genbank"):  # GBK records are contigs in this case
             # Initiate variables per contig
@@ -550,13 +514,7 @@ def gecco_workflow(gecco_paths):
 ########################
 
 if __name__ == "__main__":
-    if input_antismash:
-        tools = {"antiSMASH": input_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
-    elif dir_antismash:
-        tools = {"antiSMASH": dir_antismash}
-    else:
-        tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco}
-
+    tools = {"antiSMASH": input_antismash, "deepBGC": input_deepbgc, "GECCO": input_gecco}
     tools_provided = {}
 
     for tool in tools.keys():
@@ -574,13 +532,7 @@ def gecco_workflow(gecco_paths):
 
     for tool in tools_provided.keys():
         if tool == "antiSMASH":
-            if dir_antismash:
-                antismash_paths = prepare_multisample_input_antismash(dir_antismash)
-                for input_antismash in antismash_paths:
-                    summary_antismash_temp = antismash_workflow(input_antismash)
-                    summary_antismash = pd.concat([summary_antismash, summary_antismash_temp])
-            else:
-                summary_antismash = antismash_workflow(input_antismash)
+            summary_antismash = antismash_workflow(input_antismash)
         elif tool == "deepBGC":
             summary_deepbgc = deepbgc_workflow(input_deepbgc)
         elif tool == "GECCO":

From 99866879aa0842698e58e3842ea6e6b977eab58c Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 21 Apr 2023 11:09:03 +0200
Subject: [PATCH 61/72] Fix linting [skip ci]

---
 bin/comBGC.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/bin/comBGC.py b/bin/comBGC.py
index f3aebb2e..53cd64a6 100755
--- a/bin/comBGC.py
+++ b/bin/comBGC.py
@@ -557,7 +557,6 @@ def gecco_workflow(gecco_paths):
     else:
         tools = {"deepBGC": input_deepbgc, "GECCO": input_gecco}
 
-
     tools_provided = {}
 
     for tool in tools.keys():

From a94a36374c53f262de1c26a053172339e54b38ed Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Fri, 21 Apr 2023 12:42:45 +0200
Subject: [PATCH 62/72] Update changelog [skip ci]

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 5f56d988..3742446d 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#251](https://github.com/nf-core/funcscan/pull/251) Added annotation tool: Pyrodigal. (by @jasmezz)
 - [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `<samplename>.json` in the RGI directory. The default ouput for RGI is now only `<samplename>.txt`. (by @darcy220606)
 - [#253](https://github.com/nf-core/funcscan/pull/253) Updated Prodigal to have compressed output files. (by @jasmezz)
+- [#262](https://github.com/nf-core/funcscan/pull/262) Added comBGC function to screen whole directory of antiSMASH output (one subfolder per sample). (by @jasmezz)
 
 ### `Fixed`
 

From 98185bb041883bcf3d5bef6afbefe3b14aa450b2 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Tue, 25 Apr 2023 14:10:37 +0200
Subject: [PATCH 63/72] Deactivate amplify in full test config

---
 conf/test_full.config | 1 +
 1 file changed, 1 insertion(+)

diff --git a/conf/test_full.config b/conf/test_full.config
index b0f903e6..9d64e003 100644
--- a/conf/test_full.config
+++ b/conf/test_full.config
@@ -28,6 +28,7 @@ params {
     amp_hmmsearch_savealignments    = true
     amp_hmmsearch_savedomains       = true
     amp_hmmsearch_savetargets       = true
+    amp_skip_amplify                = true
 
     // ARG params
     run_arg_screening               = true

From 5a9cb8b4ea4a1296d22570a97c4428b057c82b85 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Tue, 25 Apr 2023 14:16:51 +0200
Subject: [PATCH 64/72] Update changelog

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 3742446d..e25a41ac 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `<samplename>.json` in the RGI directory. The default ouput for RGI is now only `<samplename>.txt`. (by @darcy220606)
 - [#253](https://github.com/nf-core/funcscan/pull/253) Updated Prodigal to have compressed output files. (by @jasmezz)
 - [#262](https://github.com/nf-core/funcscan/pull/262) Added comBGC function to screen whole directory of antiSMASH output (one subfolder per sample). (by @jasmezz)
+- [#263](https://github.com/nf-core/funcscan/pull/263) Removed `AMPlify` from test_full.config. (by @jasmezz)
 
 ### `Fixed`
 

From 7da350c997f16ff68b5114f8b00712043c8cdd95 Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 26 Apr 2023 11:29:11 +0200
Subject: [PATCH 65/72] Release version bump + fix tiny process name issue

---
 CHANGELOG.md     | 2 +-
 conf/base.config | 2 +-
 nextflow.config  | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 3742446d..e3d5c541 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -3,7 +3,7 @@
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/)
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
-## v1.1.0dev - [unreleased]
+## v1.1.0 - British Beans on Toast - [2023-04-26]
 
 ### `Added`
 
diff --git a/conf/base.config b/conf/base.config
index 79c76f21..c517364b 100644
--- a/conf/base.config
+++ b/conf/base.config
@@ -96,7 +96,7 @@ process {
         cpus   = 1
     }
 
-    withName: BAKTA {
+    withName: BAKTA_BAKTA {
         memory = { check_max( 64.GB * task.attempt, 'memory' ) }
         cpus   = { check_max( 8    * task.attempt, 'cpus'    ) }
         time   = { check_max( 8.h  * task.attempt, 'time'    ) }
diff --git a/nextflow.config b/nextflow.config
index 03e61fb0..9a07c10b 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -352,7 +352,7 @@ manifest {
     description     = """Pipeline for screening for functional components of assembled contigs"""
     mainScript      = 'main.nf'
     nextflowVersion = '!>=22.10.1'
-    version         = '1.1.0dev'
+    version         = '1.1.0'
     doi             = '10.5281/zenodo.7643099'
 }
 

From 66bc7e4dba3f2b088487a99bad0c4eafd53bfafc Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 26 Apr 2023 11:31:55 +0200
Subject: [PATCH 66/72] Update changelog

---
 CHANGELOG.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index e3d5c541..466804cf 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -24,6 +24,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#242](https://github.com/nf-core/funcscan/pull/242) Fixed MACREL '.faa' issue that was generated when it was run on its own and upgraded MACREL from version `1.1.0` to `1.2.0` (by @Darcy220606)
 - [#248](https://github.com/nf-core/funcscan/pull/248) Applied best-practice `error("message")` to all (sub)workflow files. (by @jasmezz)
 - [#254](https://github.com/nf-core/funcscan/pull/254) Further resource optimisation based on feedback from 'real world' datasets. (ongoing, reported by @alexhbnr and @Darcy220606, fix by @jfy133)
+- [#266](https://github.com/nf-core/funcscan/pull/266) Fixed wrong process name in base.config. (reported by @Darcy220606, fix by @jasmezz)
 
 ### `Dependencies`
 

From 7b17f18e13d0f0e291936b5b0ce342ee63fe316e Mon Sep 17 00:00:00 2001
From: jasmezz <jasmin.frangenberg@hki-jena.de>
Date: Wed, 26 Apr 2023 11:51:33 +0200
Subject: [PATCH 67/72] Add Pyrodigal to README.md

---
 CHANGELOG.md | 1 +
 README.md    | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 466804cf..6f3e082d 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - [#252](https://github.com/nf-core/funcscan/pull/252) Added a new parameter `-arg_rgi_savejson` that saves the file `<samplename>.json` in the RGI directory. The default ouput for RGI is now only `<samplename>.txt`. (by @darcy220606)
 - [#253](https://github.com/nf-core/funcscan/pull/253) Updated Prodigal to have compressed output files. (by @jasmezz)
 - [#262](https://github.com/nf-core/funcscan/pull/262) Added comBGC function to screen whole directory of antiSMASH output (one subfolder per sample). (by @jasmezz)
+- [#266](https://github.com/nf-core/funcscan/pull/266) Updated README.md with Pyrodigal. (by @jasmezz)
 
 ### `Fixed`
 
diff --git a/README.md b/README.md
index 16bee297..02786cc2 100644
--- a/README.md
+++ b/README.md
@@ -21,7 +21,7 @@ The nf-core/funcscan AWS full test dataset are contigs generated by the MGnify s
 
 ## Pipeline summary
 
-1. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta)
+1. Annotation of assembled prokaryotic contigs with [`Prodigal`](https://github.com/hyattpd/Prodigal), [`Pyrodigal`](https://github.com/althonos/pyrodigal), [`Prokka`](https://github.com/tseemann/prokka), or [`Bakta`](https://github.com/oschwengers/bakta)
 2. Screening contigs for antimicrobial peptide-like sequences with [`ampir`](https://cran.r-project.org/web/packages/ampir/index.html), [`Macrel`](https://github.com/BigDataBiology/macrel), [`HMMER`](http://hmmer.org/), [`AMPlify`](https://github.com/bcgsc/AMPlify)
 3. Screening contigs for antibiotic resistant gene-like sequences with [`ABRicate`](https://github.com/tseemann/abricate), [`AMRFinderPlus`](https://github.com/ncbi/amr), [`fARGene`](https://github.com/fannyhb/fargene), [`RGI`](https://card.mcmaster.ca/analyze/rgi), [`DeepARG`](https://bench.cs.vt.edu/deeparg)
 4. Screening contigs for biosynthetic gene cluster-like sequences with [`antiSMASH`](https://antismash.secondarymetabolites.org), [`DeepBGC`](https://github.com/Merck/deepbgc), [`GECCO`](https://gecco.embl.de/), [`HMMER`](http://hmmer.org/)

From 9991bf7b1356df86d432affcfca8d22c9cd6a4f1 Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 26 Apr 2023 12:47:28 +0200
Subject: [PATCH 68/72] Fixes Icon font issue, updates workflow to include
 Pyrodigal, updates icon across all logso and reduces logo text size

---
 docs/images/funcscan_icon.png                 | Bin 0 -> 67998 bytes
 docs/images/funcscan_icon.svg                 | 366 ++++++++++++-
 docs/images/funcscan_metro_workflow.png       | Bin 395572 -> 397237 bytes
 docs/images/funcscan_metro_workflow.svg       | 515 +++++++++++-------
 docs/images/funscan_icon.png                  | Bin 58260 -> 0 bytes
 .../nf-core-funcscan_logo_flat_dark.png       | Bin 25245 -> 20870 bytes
 .../nf-core-funcscan_logo_flat_dark.svg       | 440 ++++++++++++++-
 .../nf-core-funcscan_logo_flat_light.png      | Bin 26530 -> 20869 bytes
 .../nf-core-funcscan_logo_flat_light.svg      | 448 ++++++++++++++-
 9 files changed, 1578 insertions(+), 191 deletions(-)
 create mode 100644 docs/images/funcscan_icon.png
 delete mode 100644 docs/images/funscan_icon.png

diff --git a/docs/images/funcscan_icon.png b/docs/images/funcscan_icon.png
new file mode 100644
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diff --git a/docs/images/nf-core-funcscan_logo_flat_light.svg b/docs/images/nf-core-funcscan_logo_flat_light.svg
index 7bf865c1..3c5034d6 100644
--- a/docs/images/nf-core-funcscan_logo_flat_light.svg
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From 68e5edfde90b6e81d8ec66f398d0bfeab85c4311 Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 26 Apr 2023 12:49:49 +0200
Subject: [PATCH 69/72] text to path

---
 .../nf-core-funcscan_logo_flat_dark.png       | Bin 20870 -> 20878 bytes
 .../nf-core-funcscan_logo_flat_dark.svg       |  31 ++++++++++----
 .../nf-core-funcscan_logo_flat_light.png      | Bin 20869 -> 20875 bytes
 .../nf-core-funcscan_logo_flat_light.svg      |  39 ++++++++++++++----
 4 files changed, 54 insertions(+), 16 deletions(-)

diff --git a/docs/images/nf-core-funcscan_logo_flat_dark.png b/docs/images/nf-core-funcscan_logo_flat_dark.png
index 2e60e1ce289b1d0ce16aef8e873195e0126dd458..4d111d8bf066349ec645b03c797b7e7f6027e194 100644
GIT binary patch
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From cefbc28e69320b9256e5447f2cfd0ff90b18a427 Mon Sep 17 00:00:00 2001
From: James Fellows Yates <jfy133@gmail.com>
Date: Wed, 26 Apr 2023 13:32:53 +0200
Subject: [PATCH 70/72] Whoopsie wrong DPI

---
 .../nf-core-funcscan_logo_flat_dark.png       | Bin 20878 -> 82671 bytes
 .../nf-core-funcscan_logo_flat_dark.svg       |   7 +++++--
 .../nf-core-funcscan_logo_flat_light.png      | Bin 20875 -> 82680 bytes
 .../nf-core-funcscan_logo_flat_light.svg      |   8 ++++----
 4 files changed, 9 insertions(+), 6 deletions(-)

diff --git a/docs/images/nf-core-funcscan_logo_flat_dark.png b/docs/images/nf-core-funcscan_logo_flat_dark.png
index 4d111d8bf066349ec645b03c797b7e7f6027e194..540d3b7750ded9572b61d45771671a35e709e006 100644
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diff --git a/docs/images/nf-core-funcscan_logo_flat_light.svg b/docs/images/nf-core-funcscan_logo_flat_light.svg
index 80856976..fd4e0f83 100644
--- a/docs/images/nf-core-funcscan_logo_flat_light.svg
+++ b/docs/images/nf-core-funcscan_logo_flat_light.svg
@@ -9,8 +9,8 @@
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    inkscape:version="1.2.2 (1:1.2.2+202212051552+b0a8486541)"
    inkscape:export-filename="nf-core-funcscan_logo_flat_light.png"
-   inkscape:export-xdpi="96"
-   inkscape:export-ydpi="96"
+   inkscape:export-xdpi="300"
+   inkscape:export-ydpi="300"
    xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape"
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    xmlns="http://www.w3.org/2000/svg"
@@ -25,10 +25,10 @@
      inkscape:deskcolor="#505050"
      showgrid="false"
      inkscape:zoom="1.8978415"
-     inkscape:cx="226.83665"
+     inkscape:cx="219.19639"
      inkscape:cy="96.952248"
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-     inkscape:window-height="1043"
+     inkscape:window-height="1163"
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From 5650e1969955d2912b7928e8eafbb74f525b7688 Mon Sep 17 00:00:00 2001
From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
Date: Thu, 27 Apr 2023 11:48:08 +0000
Subject: [PATCH 71/72] Apply suggestions from code review

Co-authored-by: Kevin L. Keys <klkeys@users.noreply.github.com>
Co-authored-by: Daniel Lundin <erik.rikard.daniel@gmail.com>
---
 bin/ampcombi_download.py | 2 +-
 docs/output.md           | 2 +-
 docs/usage.md            | 4 ++--
 nextflow.config          | 6 +++---
 4 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/bin/ampcombi_download.py b/bin/ampcombi_download.py
index 58b99693..0b53d3cc 100755
--- a/bin/ampcombi_download.py
+++ b/bin/ampcombi_download.py
@@ -68,7 +68,7 @@ def download_DRAMP(db):
                 "T",
                 "V",
                 "W",
-                ",Y",
+                "Y"
             ]
             new = "".join(i for i in sequence if i in letters)
             f.write(">" + id + "\n" + new + "\n")
diff --git a/docs/output.md b/docs/output.md
index abfc1ba0..39c038da 100644
--- a/docs/output.md
+++ b/docs/output.md
@@ -130,7 +130,7 @@ Output Summaries:
 
 </details>
 
-[Pyrodigal](https://github.com/althonos/pyrodigal) annotates whole (meta-)genomes by identifying ORFs in a set of genomic DNA sequences. It produces the same results as [Prodigal](#prodigal) while being more resource-optimized, thus faster. Other than Prodigal, Pyrodigal cannot produce output in GenBank format. The output is used by some of the functional screening tools.
+[Pyrodigal](https://github.com/althonos/pyrodigal) annotates whole (meta-)genomes by identifying ORFs in a set of genomic DNA sequences. It produces the same results as [Prodigal](#prodigal) while being more resource-optimized, thus faster. Unlike Prodigal, Pyrodigal cannot produce output in GenBank format. The output is used by some of the functional screening tools.
 
 #### Prokka
 
diff --git a/docs/usage.md b/docs/usage.md
index 6df046bf..36b46428 100644
--- a/docs/usage.md
+++ b/docs/usage.md
@@ -82,7 +82,7 @@ To prevent entire pipeline failures due to a single 'bad sample', nf-core/funcsc
 
 When the annotation is run with Prokka, the resulting `.gbk` file passed to antiSMASH may produce the error `translation longer than location allows` and end the pipeline run. This Prokka bug has been reported before (see [discussion on GitHub](https://github.com/antismash/antismash/discussions/450)) and is not likely to be fixed soon.
 
-> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch to Prodigal, or Bakta (the latter to bacteria only!).
+> ⚠️ If antiSMASH is run for BGC detection, we recommend to **not** run Prokka for annotation but instead use the default annotation tool (Pyrodigal) or switch to Prodigal, or (for bacteria only!) Bakta.
 
 ## Databases and reference files
 
@@ -100,7 +100,7 @@ As a reference, we will describe below where and how you can obtain databases an
 
 nf-core/funcscan offers multiple tools for annotating input sequences. Bakta is a new tool touted as a bacteria-only successor to the well-established Prokka.
 
-To supply the preferred Bakta database (and not have the pipeline download at every new run), use the flag `--annotation_bakta_db_localpath`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
+To supply the preferred Bakta database (and not have the pipeline download it for every new run), use the flag `--annotation_bakta_db_localpath`. The full or light Bakta database must be downloaded from the Bakta Zenodo archive, the link of which can be found on the [Bakta GitHub repository](https://github.com/oschwengers/bakta#database-download).
 
 Once downloaded this must be untarred:
 
diff --git a/nextflow.config b/nextflow.config
index 9a07c10b..80b458d0 100644
--- a/nextflow.config
+++ b/nextflow.config
@@ -27,9 +27,9 @@ params {
     annotation_prodigal_forcenonsd          = false
 
     annotation_pyrodigal_singlemode         = false
-    annotation_pyrodigal_closed              = false
-    annotation_pyrodigal_transtable          = 11
-    annotation_pyrodigal_forcenonsd          = false
+    annotation_pyrodigal_closed             = false
+    annotation_pyrodigal_transtable         = 11
+    annotation_pyrodigal_forcenonsd         = false
 
     annotation_bakta_db_localpath           = null
     annotation_bakta_db_downloadtype        = 'full'

From af57abed0151e5092fb6ffe6ba8caecd9acc4500 Mon Sep 17 00:00:00 2001
From: Jasmin Frangenberg <73216762+jasmezz@users.noreply.github.com>
Date: Thu, 27 Apr 2023 13:15:54 +0000
Subject: [PATCH 72/72] Fix linting

---
 bin/ampcombi_download.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/bin/ampcombi_download.py b/bin/ampcombi_download.py
index 0b53d3cc..dd1373ce 100755
--- a/bin/ampcombi_download.py
+++ b/bin/ampcombi_download.py
@@ -68,7 +68,7 @@ def download_DRAMP(db):
                 "T",
                 "V",
                 "W",
-                "Y"
+                "Y",
             ]
             new = "".join(i for i in sequence if i in letters)
             f.write(">" + id + "\n" + new + "\n")