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Wrap NonbondedAllPairs, NonbondedPairList #643

Merged
merged 11 commits into from
Feb 24, 2022
Merged

Wrap NonbondedAllPairs, NonbondedPairList #643

merged 11 commits into from
Feb 24, 2022

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mcwitt
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@mcwitt mcwitt commented Feb 22, 2022 •
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  • Exposes NonbondedAllPairs and NonbondedPairList in the Python API
  • Adds tests for both potentials
  • Reorganizes new nonbonded tests under tests/nonbonded to allow sharing fixtures
  • Improves some error messages

Note: this does not yet add the consistency check

U = U_A + U_B + U_AB

since this requires updating NonbondedAllPairs to accept a subset of atom indices. I'm planning to add this and the consistency check in an upcoming PR.

@mcwitt mcwitt force-pushed the wrap-nonbonded-components branch from e97aefc to eb871f0 Compare February 22, 2022 22:10
@mcwitt mcwitt marked this pull request as draft February 22, 2022 22:14
@mcwitt mcwitt marked this pull request as ready for review February 23, 2022 17:51
maxentile
maxentile reviewed Feb 23, 2022
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Looks good!

Just a couple small questions about the tests

tests/nonbonded/test_nonbonded_all_pairs.py Outdated Show resolved Hide resolved
tests/nonbonded/test_nonbonded_pair_list.py Show resolved Hide resolved
@mcwitt mcwitt mentioned this pull request Feb 23, 2022
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@mcwitt mcwitt merged commit c400580 into master Feb 24, 2022
@mcwitt mcwitt deleted the wrap-nonbonded-components branch February 24, 2022 20:39
@proteneer proteneer added the cr_cppcuda C++ and CUDA label Apr 11, 2022
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@maxentile maxentile maxentile approved these changes

@badisa badisa badisa approved these changes

@proteneer proteneer Awaiting requested review from proteneer

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@mcwitt @maxentile @badisa @proteneer