openforcefield / openff-benchmark

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

MIT License

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Changed imports: openforcefield -> openff.toolkit #81

Closed dotsdl closed 3 years ago

dotsdl commented 3 years ago

Description

This change will unblock @SimonBoothroyd's efforts to utilize openff-benchmark in his own fitting cycles. We should aim to merge as soon as possible.

Status

[x] Ready to go

dotsdl commented 3 years ago

@jthorton we'll need a release of openff-qcsubmit that uses openff-toolkit instead of openforcefield to install it alongside this package and resolve this PR. Is this something we're in a position to do?

codecov-commenter commented 3 years ago

Codecov Report

Merging #81 (cf30314) into master (115e9b8) will not change coverage. The diff coverage is 96.00%.

dotsdl commented 3 years ago

Merging!