diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 95a5d1d6..74eab611 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -27,7 +27,7 @@ jobs: - name: Install conda environment uses: mamba-org/setup-micromamba@v1 with: - environment-file: environment.yml + environment-file: test_env.yml create-args: >- python=${{ matrix.python-version }} - name: Install dependencies diff --git a/test_env.yml b/test_env.yml new file mode 100644 index 00000000..3c8491d7 --- /dev/null +++ b/test_env.yml @@ -0,0 +1,29 @@ +name: terphenyl +channels: + - conda-forge + - omnia +dependencies: + - python + - pip + - pyyaml + - mbuild=0.14.2 + - mdtraj + - numpy + - matplotlib + - scikit-learn + - tqdm + - mdanalysis + - signac + - signac-flow + - panedr + - pandas + - seaborn + - openff-toolkit + - mbuild ==0.14 + - rdkit + - ca-certificates + - certifi + - openssl + - pytest + - openbabel +prefix: /home/lenny/miniforge3/envs/terphenyl