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openforcefield
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openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
54
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[pre-commit.ci] pre-commit autoupdate
#522
pre-commit-ci[bot]
closed
1 year ago
1
Finalize 0.4.4 release notes
#521
mattwthompson
closed
1 year ago
2
unit
#518
faranak1991
opened
1 year ago
16
Add support for Foyer forcefields
#517
aehogan
closed
1 year ago
12
OE_LICENSE
#516
faranak1991
closed
1 year ago
3
Compatibility with OpenFF Toolkit 0.14.0
#515
mattwthompson
closed
1 year ago
1
Tutorial01
#514
faranak1991
opened
1 year ago
5
Switch to `setup-micromamba`
#513
mattwthompson
closed
1 year ago
0
Update for `smirnoff_plugins` 2023
#512
mattwthompson
opened
1 year ago
1
Update Python support w/r/t NEP 29
#511
mattwthompson
closed
1 year ago
4
Constrain compatible `openmmtools`
#510
mattwthompson
closed
1 year ago
3
Add link to OpenFF install guide
#509
Yoshanuikabundi
closed
1 year ago
2
Fix #507
#508
mattwthompson
closed
1 year ago
1
Update compatible dependency versions in tests
#507
mattwthompson
closed
1 year ago
1
Pandas 2 breaks things
#506
mattwthompson
opened
1 year ago
4
Remove use of `pkg_resources`
#505
mattwthompson
closed
10 months ago
0
Avoid pulling down old `jaxlib` in tests
#504
mattwthompson
closed
1 year ago
1
Bypass toolkit when filtering by SMIRKS
#503
mattwthompson
closed
1 year ago
3
FilterBySmirks does not work with isotopes
#502
jthorton
closed
1 year ago
6
[pre-commit.ci] pre-commit autoupdate
#501
pre-commit-ci[bot]
closed
1 year ago
1
Unit-related AttributeError on code which previously worked
#500
davidlmobley
closed
1 year ago
6
Update tutorials
#499
mattwthompson
closed
1 year ago
4
Star imports misconfigured
#498
mattwthompson
opened
1 year ago
1
Test on Python 3.10
#497
mattwthompson
closed
1 year ago
1
Remove protocols based on Yank
#496
mattwthompson
closed
1 year ago
6
Add compatibility for OpenMM 7 and 8
#495
mattwthompson
closed
1 year ago
1
Downpin to OpenMM 7
#494
mattwthompson
closed
1 year ago
1
Update hooks
#493
mattwthompson
closed
1 year ago
1
OpenMM 8 causing test failures
#492
mattwthompson
closed
1 year ago
2
Add 0.4.2 release notes
#491
mattwthompson
closed
1 year ago
2
Deprecate Yank protocols
#490
mattwthompson
closed
1 year ago
1
Upstream gaff fix
#489
mattwthompson
closed
1 year ago
1
Remove modules depending on Yank
#488
mattwthompson
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#487
pre-commit-ci[bot]
closed
1 year ago
0
Virtual sites missing from gradient calculations
#486
jthorton
opened
1 year ago
8
Fix tutorial04 API
#485
wenyan4work
closed
1 year ago
12
Use only major versions of actions
#484
mattwthompson
closed
1 year ago
1
Bump actions/checkout from 3.1.0 to 3.2.0
#483
dependabot[bot]
closed
5 months ago
6
unit bug forcebalance 1.9.4 + evaluator 0.4.1 + toolkit 0.11.4 in tutorial04
#482
wenyan4work
closed
1 year ago
5
fix tleap parameterizing and am1bcc api
#481
wenyan4work
closed
1 year ago
4
tutorial data and script are outdated
#480
wenyan4work
closed
1 year ago
1
Improve pymbar compatibility
#479
mattwthompson
closed
1 year ago
2
fixes and enhancements
#478
wenyan4work
closed
1 year ago
2
Do not call `setup.py`
#477
mattwthompson
closed
1 year ago
1
Add v0.4.1 release notes
#476
mattwthompson
closed
1 year ago
1
Test with `pymbar` 3 and 4
#475
mattwthompson
closed
1 year ago
1
Loosen MDTraj constraint
#474
mattwthompson
closed
1 year ago
3
Bump actions/checkout from 3.0.2 to 3.1.0
#473
dependabot[bot]
closed
1 year ago
1
Bump codecov/codecov-action from 3.1.0 to 3.1.1
#472
dependabot[bot]
closed
1 year ago
1
Finalize 0.4.0 release notes
#471
mattwthompson
closed
2 years ago
2
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