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OpenFreeEnergy / openfe-gromacs Public

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Removes output files from results if they should not exist#42

Merged

hannahbaumann merged 16 commits intomainOpenFreeEnergy/openfe-gromacs:mainfrom results_check_file_existsOpenFreeEnergy/openfe-gromacs:results_check_file_existsCopy head branch name to clipboard

Sep 27, 2024

+173-186

Conversation Commits16 (16)Checks Files changed

Commits

Commits on Sep 24, 2024

Removes output files from results if they should not exist
hannahbaumann
committed
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
Forgot to enable tests again
hannahbaumann
committed
Remove stub files
hannahbaumann
committed
Update results file
hannahbaumann
committed

Commits on Sep 26, 2024

Address review comments
hannahbaumann
committed
Merge branch 'main' into results_check_file_exists
hannahbaumann
authored
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
Update test
hannahbaumann
committed

Commits on Sep 27, 2024

Update openfe_gromacs/protocols/gromacs_md/md_methods.py

hannahbaumann
and
IAlibay
authored
Update docstring in ProtocolResults
hannahbaumann
committed
Merge main
hannahbaumann
committed
Update tests
hannahbaumann
committed
Update openfe_gromacs/protocols/gromacs_md/md_methods.py

hannahbaumann
and
IAlibay
authored
Update openfe_gromacs/protocols/gromacs_md/md_methods.py

hannahbaumann
and
IAlibay
authored
Update openfe_gromacs/protocols/gromacs_md/md_methods.py

hannahbaumann
and
IAlibay
authored

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