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Do not yet enforce EOF consistency #93

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Merged
mattwthompson merged 2 commits into from
Nov 6, 2023
Merged

Do not yet enforce EOF consistency #93

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a7933b3
Lint re-generated water models in CI
mattwthompson Nov 6, 2023
a5e8128
Defer EOF consistency
mattwthompson Nov 6, 2023
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1 change: 1 addition & 0 deletions .github/workflows/CI.yml
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Expand Up @@ -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 }}
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1 change: 0 additions & 1 deletion .pre-commit-config.yaml
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Expand Up @@ -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
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2 changes: 2 additions & 0 deletions devtools/conda-envs/test_env.yaml
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Expand Up @@ -11,3 +11,5 @@ dependencies:
- pytest-xdist
- pandas
- click
# Needed only because water models are re-written in CI
- pre-commit