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openforcefield
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openff-benchmark
Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
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[DNM] Refactor validation, support dataset appending, and extend testing
#36
Closed
j-wags
closed
3 years ago
j-wags
commented
3 years ago
Description
[x] Refactor validation so that all file I/O happens in
cli.py
[x] Squash a bunch of little bugs/improve user experience
[x] Expand testing to catch more cases
[x] Add
-add
option to append molecules to an existing dataset
j-wags
commented
3 years ago
Tests are passing. Merging.
j-wags
commented
3 years ago j-wags
commented
3 years ago
Description
cli.py-addoption to append molecules to an existing dataset