diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 15f6371..4750ae7 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -83,6 +83,7 @@ jobs: python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb3 python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb4 ls scripts/write_*.py | xargs -n 1 -P 3 python + pre-commit run --all-files && git add openforcefields/offxml - name: Error out if any OFFXML files changed if: ${{ matrix.toolkit == true }} diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 02662c9..37bae4d 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -3,7 +3,6 @@ repos: rev: v4.5.0 hooks: - id: check-yaml - - id: end-of-file-fixer - id: trailing-whitespace - id: debug-statements - repo: https://github.com/psf/black diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index c074f05..0cf7463 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -11,3 +11,5 @@ dependencies: - pytest-xdist - pandas - click + # Needed only because water models are re-written in CI + - pre-commit