openforcefield openff-evaluator issues

openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

https://docs.openforcefield.org/projects/evaluator

MIT License

54 stars 18 forks source link

issues

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Drop OpenMM 7 in tests

#573 mattwthompson opened 4 days ago
1
Drop pAPRika interface

#572 mattwthompson closed 3 days ago
1
Temporarily remove pAPRika interface

#571 mattwthompson closed 3 days ago
0
Upstream molecular weight fixes

#570 mattwthompson closed 5 days ago
2
Scale MW back by Avogadro's number

#569 lilyminium closed 5 days ago
5
_PureOrMixtureData._smiles_to_molecular_weight gives incorrect MW

#568 lilyminium closed 5 days 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 3 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 5 days 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