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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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18
forks
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Solvation free energy calculations failing
#470
mattwthompson
closed
1 year ago
10
Random halting of estimations (experiments/solvent2.nc)
#469
jaketanderson
closed
1 year ago
5
Small fix in comments
#468
jaketanderson
closed
2 years ago
0
Update test environments
#467
mattwthompson
closed
2 years ago
1
FilterBySmiles not including all SMILES
#466
jaketanderson
closed
2 years ago
6
Support AMD GPUs (Port #426 to 0.4 line)
#465
mattwthompson
closed
2 years ago
2
Examples workflow
#464
mattwthompson
closed
2 years ago
3
Fix `None` pressure failing unit conversion
#463
mattwthompson
closed
2 years ago
3
some issues with pymbar and units with 0.4.0rc2
#462
pavankum
closed
2 years ago
5
Update for pymbar >=4
#461
mattwthompson
closed
2 years ago
5
Update internals to use `main` branch
#460
mattwthompson
closed
2 years ago
2
Organise environments
#459
Yoshanuikabundi
closed
2 years ago
3
Test on Python 3.10
#458
mattwthompson
closed
1 year ago
5
Docs builds broken
#457
mattwthompson
closed
2 years ago
0
Test on Python 3.10
#456
mattwthompson
closed
1 year ago
0
Bump actions/setup-python from 4.0.0 to 4.1.0
#455
dependabot[bot]
closed
2 years ago
1
Add "How to cite" section"
#454
mattwthompson
closed
2 years ago
1
Update deprecated collections.Iterable
#453
jaketanderson
closed
2 years ago
1
Add `load_plugins` argument to `SmirnoffForceFieldSource.from_path`
#452
mattwthompson
closed
1 year ago
3
Load Smirnoff plugins by default
#451
jthorton
closed
1 year ago
1
Hvap calculations broken
#450
jthorton
closed
2 years ago
7
Bump actions/setup-python from 3.1.2 to 4.0.0
#449
dependabot[bot]
closed
2 years ago
0
Fix arguments in DaskLocalCluster
#448
darelbeida
closed
2 years ago
2
Release plans
#447
mattwthompson
closed
1 year ago
4
OpenFF theme for docs
#446
Yoshanuikabundi
closed
2 years ago
4
Fix OpenMM unit utils API regression
#445
SimonBoothroyd
closed
2 years ago
1
Unable to install openff-evaluator on windows 11
#444
matzegltg
closed
2 years ago
1
Fix for new pint
#443
jaketanderson
closed
2 years ago
0
Bump codecov/codecov-action from 3.0.0 to 3.1.0
#442
dependabot[bot]
closed
2 years ago
0
Bump actions/checkout from 3.0.1 to 3.0.2
#441
dependabot[bot]
closed
2 years ago
0
Bump actions/checkout from 2.3.5 to 3.0.1
#440
dependabot[bot]
closed
2 years ago
1
Bump actions/setup-python from 2.3.0 to 3.1.2
#439
dependabot[bot]
closed
2 years ago
0
Bump codecov/codecov-action from 2.1.0 to 3.0.0
#438
dependabot[bot]
closed
2 years ago
0
Bump actions/checkout from 2.3.5 to 3.0.0
#437
dependabot[bot]
closed
2 years ago
1
Bump actions/setup-python from 2.3.0 to 3.1.1
#436
dependabot[bot]
closed
2 years ago
1
Bump codecov/codecov-action from 2.1.0 to 3
#435
dependabot[bot]
closed
2 years ago
1
Bump actions/setup-python from 2.3.0 to 3.1.0
#434
dependabot[bot]
closed
2 years ago
1
Refactor out the use of cmiles
#433
mattwthompson
closed
2 years ago
1
Typo fix
#432
jaketanderson
closed
2 years ago
0
GPU usage with schema and merge orders
#431
jaketanderson
opened
2 years ago
0
Bump actions/checkout from 2.3.5 to 3
#430
dependabot[bot]
closed
2 years ago
1
Bump actions/setup-python from 2.3.0 to 3
#429
dependabot[bot]
closed
2 years ago
1
[Request] allow evaluator to work with non-_TransformedDict dictionaries
#428
lilyminium
opened
2 years ago
0
[Request] Allow users to pass in the output of `BaseDaskJobQueueBackend._get_extra_cluster_kwargs`
#427
lilyminium
opened
2 years ago
0
[WIP] Add option to use AMD GPUs - OpenCL
#426
jeff231li
closed
1 year ago
9
Fix use of wrong unit package in some OpenMM tests
#425
mattwthompson
closed
2 years ago
1
Adding OpenCL support for dask scheduling
#424
ocmadin
closed
1 year ago
5
Add pre-commit config, lint with Black 22.1.0
#423
mattwthompson
closed
2 years ago
1
Solvation Free Energy calculations can generate lots of checkpoint data
#422
ocmadin
closed
1 year ago
13
Bump actions/setup-python from 2.3.0 to 2.3.2
#421
dependabot[bot]
closed
2 years ago
1
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