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Version change #19

Merged
merged 13 commits into from
Jan 26, 2024
Merged

Version change #19

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3f3a363
Modify python and rdkit osx conda versions
jessbade Oct 3, 2023
03ed4b5
Modify python requirements for isicle
jessbade Oct 3, 2023
3db8c12
Modify python and rdkit linux conda versions
jessbade Oct 3, 2023
7ed05af
Update rdkit version for bug fix
jessbade Nov 1, 2023
dd79e82
Rollback python versioning to master, 3.9
jessbade Nov 2, 2023
50e0f36
Comment out rdkit in reqs
jessbade Jan 25, 2024
7e66ac5
Swap rdkit-dev for rdkit
jessbade Jan 25, 2024
674d637
Uptick actions steps checkout to v4
jessbade Jan 26, 2024
ccdfb5a
Uptick actions miniconda to v3
jessbade Jan 26, 2024
b3353f3
Remove miniforge version (test)
jessbade Jan 26, 2024
295d0df
Specific miniforge version (test)
jessbade Jan 26, 2024
8b8f9ea
Rollback rdkit-dev spec to rdkit
jessbade Jan 26, 2024
a10e8c0
Update rdkit version in conda recipe
jessbade Jan 26, 2024
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20 changes: 10 additions & 10 deletions .github/workflows/actions.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ jobs:
runs-on: ubuntu-latest
steps:
- name: Checkout repository
uses: actions/checkout@v3
uses: actions/checkout@v4

- name: Apply formatting
uses: github/super-linter@v4
Expand All @@ -29,13 +29,13 @@ jobs:

steps:
- name: Checkout repository
uses: actions/checkout@v3
uses: actions/checkout@v4

- name: Setup environment
uses: conda-incubator/setup-miniconda@v2
uses: conda-incubator/setup-miniconda@v3
with:
miniforge-variant: Mambaforge
miniforge-version: latest
miniforge-version: 4.9.2-4
use-mamba: true
environment-file: envs/linux.yml
use-only-tar-bz2: true
Expand All @@ -59,13 +59,13 @@ jobs:

steps:
- name: Checkout repository
uses: actions/checkout@v3
uses: actions/checkout@v4

- name: Setup environment
uses: conda-incubator/setup-miniconda@v2
uses: conda-incubator/setup-miniconda@v3
with:
miniforge-variant: Mambaforge
miniforge-version: latest
miniforge-version: 4.9.2-4
use-mamba: true
environment-file: envs/osx.yml
use-only-tar-bz2: true
Expand All @@ -91,13 +91,13 @@ jobs:

steps:
- name: Checkout repository
uses: actions/checkout@v3
uses: actions/checkout@v4

- name: Setup environment
uses: conda-incubator/setup-miniconda@v2
uses: conda-incubator/setup-miniconda@v3
with:
miniforge-variant: Mambaforge
miniforge-version: latest
miniforge-version: 4.9.2-4
use-mamba: true
python-version: 3.9
channels: conda-forge,bioconda
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2 changes: 1 addition & 1 deletion conda-recipe/meta.yaml
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Expand Up @@ -33,7 +33,7 @@ requirements:
- openmpi
- pandas >=1.1.4
- python =3.9
- rdkit <=2022.09.1
- rdkit >=2023.09.1
- snakemake >=6.3.0
- statsmodels >=0.11.1
- xtb >=6.5.1
Expand Down
2 changes: 1 addition & 1 deletion envs/linux.yml
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Expand Up @@ -14,7 +14,7 @@ dependencies:
- openmpi
- pandas >=1.1.4
- python =3.9
- rdkit <=2022.09.1
- rdkit >=2023.09.1
- snakemake >=6.3.0
- statsmodels >=0.11.1
- xtb >=6.5.1
2 changes: 1 addition & 1 deletion envs/osx.yml
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Expand Up @@ -12,7 +12,7 @@ dependencies:
- openmpi
- pandas >=1.1.4
- python =3.9
- rdkit <=2022.09.1
- rdkit >=2023.09.1
- snakemake >=6.3.0
- statsmodels >=0.11.1
- xtb >=6.5.1
2 changes: 1 addition & 1 deletion requirements.txt
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Expand Up @@ -2,6 +2,6 @@ joblib
numpy >= 1.19.4
# openbabel
pandas >= 1.1.4
# rdkit <= 2022.09.1
# rdkit >= 2023.09.1
snakemake >= 6.3.0
statsmodels >= 0.11.1
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