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openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
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Added multiprocessing option to server export, bz2 compression to JSON exports #82

Closed dotsdl closed 2 years ago

dotsdl commented 3 years ago

Description

Addresses #79, while reducing on-disk filesystem usage of exports.

Todos

Status

dotsdl commented 3 years ago

Ready to go! @ldamore if you can give this a review/read-through, just to get a sense for some of the structure of the export machinery, I'll merge!

codecov-commenter commented 3 years ago

Codecov Report

Merging #82 (bd0f72c) into master (f26b615) will decrease coverage by 19.60%. The diff coverage is 85.91%.