openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Closed j-wags closed 3 years ago

j-wags commented 3 years ago

[x] Refactor tests to use click.testing
[x] Remove legacy SMILES files
[x] Make first two steps pythonic -- Have methods deal with objects, put file I/O in CLI layer.
[x] Hahn problems -- Add xfail roundtrip loading test using JAN-00203 generated conformers
[x] Have conf gen use GetBestRMS

codecov-io commented 3 years ago

Codecov Report

Merging #28 (00bde5e) into master (e86cb20) will increase coverage by 9.47%. The diff coverage is 88.99%.