diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index 16b40ec04d4..6d65e645958 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -15,7 +15,7 @@ defaults: env: MDA_CONDA_MIN_DEPS: "pip pytest==6.1.2 mmtf-python biopython networkx cython matplotlib scipy griddataformats hypothesis gsd codecov" - MDA_CONDA_EXTRA_DEPS: "seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py==2.10.0" + MDA_CONDA_EXTRA_DEPS: "seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles>=0.9 tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py==2.10.0" MDA_PIP_MIN_DEPS: 'coveralls coverage<5 pytest-cov pytest-xdist' MDA_PIP_EXTRA_DEPS: 'duecredit parmed' diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 082c556c159..0f1317f3663 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -62,7 +62,7 @@ jobs: - script: >- python -m pip install biopython - chemfiles + chemfiles>=0.9.3 duecredit gsd==1.9.3 joblib diff --git a/maintainer/conda/environment.yml b/maintainer/conda/environment.yml index 4d4e48d7bec..f9f76761924 100644 --- a/maintainer/conda/environment.yml +++ b/maintainer/conda/environment.yml @@ -3,7 +3,7 @@ channels: - defaults - conda-forge dependencies: - - chemfiles + - chemfiles>=0.9 - codecov - cython - griddataformats @@ -31,4 +31,4 @@ dependencies: - duecredit - parmed - msmb_theme==1.2.0 - - sphinx-sitemap==1.0.2 \ No newline at end of file + - sphinx-sitemap==1.0.2