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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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Drop OpenMM 7 in tests
#573
mattwthompson
opened
1 week ago
1
Drop pAPRika interface
#572
mattwthompson
closed
1 week ago
1
Temporarily remove pAPRika interface
#571
mattwthompson
closed
1 week ago
0
Upstream molecular weight fixes
#570
mattwthompson
closed
1 week ago
2
Scale MW back by Avogadro's number
#569
lilyminium
closed
1 week ago
5
_PureOrMixtureData._smiles_to_molecular_weight gives incorrect MW
#568
lilyminium
closed
1 week ago
4
AttributeError: Neither Quantity object nor its magnitude has attribute 'unit'. Did you mean: 'units'? in BuildCoordinatesPackmol("")
#567
MiloszGrabski
opened
3 weeks ago
4
Specifying water models for SFE calculations
#566
barmoral
closed
1 month ago
3
Run Integration tests on AWS runners
#565
mattwthompson
opened
1 month ago
3
[DNM[ AWS hello world
#564
j-wags
closed
1 month ago
1
Release 0.4.9
#563
mattwthompson
closed
6 days ago
1
Updates for `pint >=0.21`
#562
mattwthompson
closed
1 month ago
1
Module 'pint.compat' has no attribute 'upcast_types'
#561
MiloszGrabski
closed
3 weeks ago
17
[pre-commit.ci] pre-commit autoupdate
#560
pre-commit-ci[bot]
closed
1 month ago
0
Avoid installing broken OpenEye Toolkits package
#559
mattwthompson
closed
2 months ago
0
Specified skip_on_failure=True
#558
jaketanderson
opened
2 months ago
5
[pre-commit.ci] pre-commit autoupdate
#557
pre-commit-ci[bot]
closed
2 months ago
0
[pre-commit.ci] pre-commit autoupdate
#556
pre-commit-ci[bot]
closed
4 months ago
0
Catch Packmol exiting
#555
mattwthompson
closed
4 months ago
0
Use `macos-12` runner
#554
mattwthompson
closed
4 months ago
0
Identifiers not being parsed through evaluator
#553
barmoral
closed
1 week ago
4
Error fix: Specify "standard_names=False" when loading pdb into mdtraj
#552
jaketanderson
opened
5 months ago
5
Bump codecov/codecov-action from 3 to 4
#551
dependabot[bot]
closed
5 months ago
0
Maintenance updates
#550
mattwthompson
closed
5 months ago
1
Bump actions/checkout from 3 to 4
#549
dependabot[bot]
closed
5 months ago
3
[pre-commit.ci] pre-commit autoupdate
#548
pre-commit-ci[bot]
closed
5 months ago
2
Add v0.4.8 release notes
#547
mattwthompson
closed
7 months ago
2
Update for toolkit 0.15
#546
mattwthompson
closed
7 months ago
1
[pre-commit.ci] pre-commit autoupdate
#545
pre-commit-ci[bot]
closed
8 months ago
1
[pre-commit.ci] pre-commit autoupdate
#544
pre-commit-ci[bot]
closed
9 months ago
1
Add back FreeSolv curation
#543
mattwthompson
opened
10 months ago
1
Remove use of `pkg_resources`
#542
mattwthompson
closed
10 months ago
1
[pre-commit.ci] pre-commit autoupdate
#541
pre-commit-ci[bot]
closed
10 months ago
1
Do not compare virtual site weights to OpenMM
#540
mattwthompson
closed
10 months ago
1
Fix versioneer parsing version prefix
#539
mattwthompson
closed
10 months ago
1
tutorial04 - No module named 'forcebalance'
#538
Artem10979
opened
10 months ago
1
Update versioneer
#537
Yoshanuikabundi
closed
11 months ago
1
Make tests private(-ish)
#536
mattwthompson
closed
11 months ago
1
Fix typo from #533
#535
mattwthompson
closed
11 months ago
1
Include `VirtualSiteHandler` and dependencies in gradient subset
#534
mattwthompson
closed
11 months ago
7
Add AmoebaMultipoleForce to disable_pbc
#533
aehogan
closed
11 months ago
3
Use force units in energy minimization
#532
mattwthompson
closed
11 months ago
2
[pre-commit.ci] pre-commit autoupdate
#531
pre-commit-ci[bot]
closed
11 months ago
1
Update calls to Simulation.MinimizeEnergy to provide tolerance as force, not energy
#530
j-wags
closed
11 months ago
4
openff-evaluator conda installation problems
#529
barmoral
opened
11 months ago
3
Use Interchange functionality to create openmm system
#528
aehogan
closed
11 months ago
1
Use interchange to create openmm system over openff-toolkit
#527
aehogan
closed
1 year ago
2
Pint removed upcast_types = [] from pint.compat
#525
aehogan
closed
1 year ago
3
Support Pydantic v2 installation
#524
mattwthompson
closed
10 months ago
1
Provide bond lengths in virtual site tests
#523
mattwthompson
closed
1 year ago
1
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