mirror of
https://github.com/OpenFreeEnergy/openfe.git
synced 2026-06-04 14:14:22 +08:00
e640424817
* reorg for clarity * moving try/except into function for clarity * reorg data parsing for clarity * remove unused function * add try/except to pass through info about failed edges * updating tests for new expected failed simulation checking behavior * pass through for raw and ddg * pass through failures for dgs * remove unused import * adding a missing check * docstrings * cleaning up logic * cleaning up logic * docstrings and formatting * fixing conditionals bug * more docstrings * make 'name' a tuple for consistency * make functions private * updating output statement for clarity (hopefully) * remove unused dg raw expected output * adding comment description * updating tests * cleaning up test to not use tmp dir * only use non-None legs for deciding whether to do rbfe/rhfe * fix typo * pass empty list instead of None through to ddg * add cmet data * add assert success tests - still need output validation * light reordering for clarity * adding pytest regressions * don't include stderr in file regression * making output more legible * switch from runtime error to exit(1) * add missing complex legs test * adding regressoin tsvs to manifest * reordering functions for clarity * updating tests * adding test for disconnected network * updating warning message, not throwing error for now * updating tests for missing runs * add disconnected network check * switch from NaN to Error * removing unused regression files * fixing typo * adding test coverage * fix typo * adding news entry
16 lines
669 B
Plaintext
16 lines
669 B
Plaintext
recursive-include openfe/tests/data/ *.sdf
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recursive-include openfe/tests/data/ *.pdb
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recursive-include openfe/tests/data/ *.mol2
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recursive-include openfe/tests/data/ *.xml
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recursive-include openfe/tests/data/ *.graphml
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recursive-include openfe/tests/data/ *.edge
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recursive-include openfe/tests/data/ *.dat
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recursive-include openfe/tests/data/ *json.gz
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recursive-include openfe/tests/data/ *json_results.gz
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include openfecli/tests/data/*.json
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include openfecli/tests/data/*.tar.gz
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include openfecli/tests/commands/test_gather/*.tsv
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recursive-include openfecli/tests/ *.sdf
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recursive-include openfecli/tests/ *.pdb
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include openfe/tests/data/openmm_rfe/vacuum_nocoord.nc
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