🧪 Move to GitHub CI (#45)

This commit:

1. Moves testing and deployment from TravisCI to Github Actions; this is now the principle test infrastructure used by AiiDA
2. Updates the pre-commit configuration and adds a YAML formatter (causing some change to indentations) 
3. Drops testing of Ubuntu 16.04 and adds testing for 20.04; 16.04 is scheduled for end-of-life in April 2021, but the reason to remove early is that the included python version is 3.5 which is now deprecated by aiida-core (and already failing for aiida-yambo install). Note 18.04 has python 3.6 and 20.04 has 3.8.
  - psutil does not currently have a wheel install for 20.04, this necessitates the install of `gcc` and `python3-dev` for this distribution
4. Update README with new CI badge and development instructions 
5. Adds a tox.ini configuration, for development environment automation

.ansible-lint

@@ -0,0 +1,5 @@
+warn_list:  # or 'skip_list' to silence them completely
+  - '106'  # Role name {} does not match ``^[a-z][a-z0-9_]+$`` pattern
+  - '208'  # File permissions unset or incorrect
+  - '305'  # Use shell only when shell functionality is required
+  - '503'  # Tasks that run when changed should likely be handlers

.github/workflows/ci.yml

@@ -0,0 +1,72 @@
+name: CI
+
+on:
+  push:
+    branches: [master]
+    tags:
+    - 'v*'
+  pull_request:
+
+env:
+  galaxy-name: "marvel-nccr.aiida"
+
+jobs:
+
+  pre-commit:
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python
+      uses: actions/setup-python@v1
+      with:
+        python-version: 3.8
+    - uses: pre-commit/[email protected]
+
+  molecule:
+
+    strategy:
+      matrix:
+        distro: [ubuntu1804, ubuntu2004, centos8, fedora31]
+      fail-fast: false
+
+    runs-on: ubuntu-latest
+
+    steps:
+
+    - uses: actions/checkout@v2
+      with:
+        path: ${{ env.galaxy-name }}
+
+    - name: Set up Python 3.8
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.8
+
+    - name: Upgrade pip
+      run: |
+        pip install --upgrade pip
+        pip --version
+
+    - name: Install requirements
+      run: |
+        pip install wheel
+        pip install -r requirements.txt
+      working-directory: ${{ env.galaxy-name }}
+
+    - name: Run molecule
+      run: molecule test
+      working-directory: ${{ env.galaxy-name }}
+      env:
+        MOLECULE_DISTRO: ${{ matrix.distro }}
+
+  release:
+    name: Publish to ansible-galaxy
+    if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags')
+    needs: [pre-commit, molecule]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - uses: robertdebock/[email protected]
+      with:
+        galaxy_api_key: ${{ secrets.GALAXY_API_KEY }}

.gitignore

@@ -1,3 +1,4 @@
 *.swp
 .galaxy_install_info
 .vscode/
+.tox/

.pre-commit-config.yaml

@@ -0,0 +1,19 @@
+# For use with pre-commit.
+# See usage instructions at https://pre-commit.com
+repos:
+
+- repo: https://github.com/macisamuele/language-formatters-pre-commit-hooks
+  rev: v1.5.0
+  hooks:
+  - id: pretty-format-yaml
+    args: [--autofix, --indent, "2", --preserve-quotes]
+
+- repo: https://github.com/adrienverge/yamllint
+  rev: v1.25.0
+  hooks:
+  - id: yamllint
+
+- repo: https://github.com/ansible/ansible-lint
+  rev: v4.3.5
+  hooks:
+  - id: ansible-lint

.yamllint.yml

@@ -0,0 +1,9 @@
+extends: default
+rules:
+  document-start: disable
+  line-length:
+    max: 200
+    level: warning
+  indentation:
+    spaces: 2
+    indent-sequences: false

README.md

@@ -1,8 +1,7 @@
-[![Build Status](https://travis-ci.org/marvel-nccr/ansible-role-aiida.svg?branch=master)](https://travis-ci.org/marvel-nccr/ansible-role-aiida)
+[![CI](https://github.com/marvel-nccr/ansible-role-aiida/workflows/CI/badge.svg)](https://github.com/marvel-nccr/ansible-role-aiida/actions)
 [![Ansible Role](https://img.shields.io/ansible/role/25553.svg)](https://galaxy.ansible.com/marvel-nccr/aiida)
 [![Release](https://img.shields.io/github/tag/marvel-nccr/ansible-role-aiida.svg)](https://github.com/marvel-nccr/ansible-role-aiida/releases)
 
-
 # Ansible Role: marvel-nccr.aiida
 
 An ansible role that installs and configures [AiiDA](http://www.aiida.net/) on Ubuntu, RHEL, CentOS and Fedora.
@@ -25,17 +24,46 @@ See `defaults/main.yml`
 
 ## Development and testing
 
-This role uses [Molecule](https://molecule.readthedocs.io/en/latest/#) and [Docker](https://www.docker.com/) for tests. 
+This role uses [Molecule](https://molecule.readthedocs.io/en/latest/#) and [Docker](https://www.docker.com/) for tests.
 
 After installing [Docker](https://www.docker.com/):
-```
+
+Clone the repository into a package named `marvel-nccr.aiida` (the folder must be named the same as the Ansible Galaxy name)
+
+```bash
 git clone https://github.com/marvel-nccr/ansible-role-aiida marvel-nccr.aiida
-# Note: folder name marvel-nccr.aiida is required for running tests
 cd marvel-nccr.aiida
+```
+
+Then run:
+
+```bash
 pip install -r requirements.txt  # Installs molecule
 molecule test  # runs tests
 ```
 
+or use tox (see `tox.ini`):
+
+```bash
+pip install tox
+tox
+```
+
+## Code style
+
+Code style is formatted and linted with [pre-commit](https://pre-commit.com/).
+
+```bash
+pip install pre-commit
+pre-commit run -all
+```
+
+## Deployment
+
+Deployment to Ansible Galaxy is automated *via* GitHub Actions.
+Simply tag a release `vX.Y.Z` to initiate the CI and release workflow.
+Note, the release will only complete if the CI tests pass.
+
 ## License
 
 MIT

defaults/main.yml

@@ -1,12 +1,11 @@
----
 aiida_version: "1.3.0"
 aiida_tag: v{{ aiida_version }}
 aiida_extras:
-  - rest
-  - docs
-  - atomic_tools
-  - testing
-  - notebook
+- rest
+- docs
+- atomic_tools
+- testing
+- notebook
 aiida_data_folder: "${HOME}/.local/share/aiida"
 aiida_templates_folder: "${HOME}/.local/share/aiida"
 aiida_source_folder: "${HOME}/src"
@@ -39,23 +38,21 @@ aiida_computer_transport: local
 aiida_computer_run_folder: "${HOME}/.aiida_run"
 
 # erlang
-aiida_erlang_repository_url: "https://packagecloud.io/install/repositories/rabbitmq/erlang/config_file.repo?\
-os={{ ansible_distribution | lower}}&dist={{ ansible_distribution_major_version }}&source=script"
+aiida_erlang_repository_url: "https://packagecloud.io/install/repositories/rabbitmq/erlang/config_file.repo?os={{ ansible_distribution | lower}}&dist={{ ansible_distribution_major_version }}&source=script"
 aiida_erlang_repository_path: "/etc/yum.repos.d/rabbitmq_erlang.repo"
 
 # rabbitmq
 aiida_rabbitmq_version: "3.8.0"
 aiida_rabbitmq_basename: "rabbitmq-server"
-aiida_rabbitmq_repository_url: "https://packagecloud.io/install/repositories/rabbitmq/rabbitmq-server/config_file.repo?\
-os={{ ansible_distribution | lower}}&dist={{ ansible_distribution_major_version | lower}}&source=script"
+aiida_rabbitmq_repository_url: "https://packagecloud.io/install/repositories/rabbitmq/rabbitmq-server/config_file.repo?os={{ ansible_distribution | lower}}&dist={{ ansible_distribution_major_version | lower}}&source=script"
 aiida_rabbitmq_repository_path: "/etc/yum.repos.d/rabbitmq_rabbitmq-server.repo"
 
 # also install and configure the components specified here
 aiida_components:
-  - computers
+- computers
   # - plugins
-  - pseudopotentials
-  - examples
+- pseudopotentials
+- examples
 
 # plugins
 # Note: If possible, these versions should coincide with the ones in
@@ -77,27 +74,27 @@ aiida_plugins: "{{ aiida_plugin_versions.keys() }}"
 
 # pseudos
 aiida_pseudopotentials:
-  - name: SSSP_1.1_efficiency
-    file: SSSP_efficiency_pseudos.aiida
-    url: https://legacy-archive.materialscloud.org/file/2018.0001/v3
-    home_page: https://materialscloud.org/sssp/
-    description: >-
-     Standard Solid State Pseudopotentials (efficiency)
-     for the PBE functional
-  - name: SSSP_1.1_precision
-    file: SSSP_precision_pseudos.aiida
-    url: https://legacy-archive.materialscloud.org/file/2018.0001/v3
-    home_page: https://materialscloud.org/sssp/
-    description: >-
-     Standard Solid State Pseudopotentials (precision)
-     for the PBE functional
-  - name: sg15-oncv-1.1
-    file: sg15_oncv_upf_2015-10-07.tar.gz
-    url: http://www.quantum-simulation.org/potentials/sg15_oncv
-    folder: sg15-oncv-1.1
-    home_page: http://www.quantum-simulation.org/potentials/sg15_oncv/
-    description: >-
-     SG15 Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials
+- name: SSSP_1.1_efficiency
+  file: SSSP_efficiency_pseudos.aiida
+  url: https://legacy-archive.materialscloud.org/file/2018.0001/v3
+  home_page: https://materialscloud.org/sssp/
+  description: >-
+    Standard Solid State Pseudopotentials (efficiency)
+    for the PBE functional
+- name: SSSP_1.1_precision
+  file: SSSP_precision_pseudos.aiida
+  url: https://legacy-archive.materialscloud.org/file/2018.0001/v3
+  home_page: https://materialscloud.org/sssp/
+  description: >-
+    Standard Solid State Pseudopotentials (precision)
+    for the PBE functional
+- name: sg15-oncv-1.1
+  file: sg15_oncv_upf_2015-10-07.tar.gz
+  url: http://www.quantum-simulation.org/potentials/sg15_oncv
+  folder: sg15-oncv-1.1
+  home_page: http://www.quantum-simulation.org/potentials/sg15_oncv/
+  description: >-
+    SG15 Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials
 
 # REST API
 # start AiiDA REST API system service on boot?

handlers/main.yml

@@ -1,3 +1,2 @@
----
 - name: reentry scan
   shell: "{{ aiida_venv }}/bin/reentry scan"

meta/main.yml

@@ -1,4 +1,3 @@
----
 allow_duplicates: false
 
 galaxy_info:
@@ -7,23 +6,23 @@ galaxy_info:
   license: MIT
   min_ansible_version: 2.5
   platforms:
-    - name: Ubuntu
-      versions:
-        - xenial
-        - bionic
-    - name: Fedora
-      versions:
-        - 31
-    - name: EL
-      versions:
-        - 8
+  - name: Ubuntu
+    versions:
+    - xenial
+    - bionic
+  - name: Fedora
+    versions:
+    - 31
+  - name: EL
+    versions:
+    - 8
   galaxy_tags:
-    - fedora
-    - centos
-    - ubuntu
-    - application
-    - science
+  - fedora
+  - centos
+  - ubuntu
+  - application
+  - science
 
 dependencies:
-  - role: marvel-nccr.current_user
-    version: v0.1.0
+- role: marvel-nccr.current_user
+  version: v0.1.0