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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
55
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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
Tutorial 04 - Trainning
#420
Yu-Tang-Lin
closed
12 months ago
11
fix wallclock time format
#419
pavankum
closed
2 years ago
3
Wrong time format for slurm backend
#418
pavankum
closed
2 years ago
1
Fix import path in Tutorial 4
#417
mattwthompson
closed
2 years ago
1
A little bug in unit toolkit (Tutorial 04)
#416
Yu-Tang-Lin
closed
2 years ago
0
A little bug in unit toolkit (Tutorial 03)
#415
Yu-Tang-Lin
closed
1 year ago
1
A little bug in unit toolkit (Tutorial 01)
#414
Yu-Tang-Lin
closed
1 year ago
4
Compatibility with OpenFF Toolkit v0.11.0
#413
mattwthompson
closed
2 years ago
8
Aromaticatic seems too atic
#412
lilyminium
closed
2 years ago
1
Bump actions/setup-python from 2.3.0 to 2.3.1
#411
dependabot[bot]
closed
2 years ago
2
Bump actions/setup-python from 2.2.2 to 2.3.0
#410
dependabot[bot]
closed
2 years ago
1
Replace Behaviour with Behavior
#409
lilyminium
closed
2 years ago
2
Cannot roundtrip to/from pandas
#408
lilyminium
opened
2 years ago
0
Filtering w/o Pandas?
#407
lilyminium
opened
2 years ago
3
Progress bars?
#406
lilyminium
opened
2 years ago
1
Add `tidy` keyword to to_pandas?
#405
lilyminium
opened
2 years ago
0
Executable for SSH tunnelling?
#404
lilyminium
opened
2 years ago
0
Usage of daemon workers, dask config, and tests
#403
lilyminium
opened
2 years ago
0
Fix importing full ThermoML archive
#402
SimonBoothroyd
closed
2 years ago
1
Add OpenMM <7.6 backwards compatability
#401
SimonBoothroyd
closed
2 years ago
1
Access ThermoML from single archive
#400
mattwthompson
closed
2 years ago
4
Use units registry provided by `openff.units`
#399
mattwthompson
closed
2 years ago
4
Switch to use of `openff-units` for `pint` registry
#398
dotsdl
closed
2 years ago
2
checkmol URL has moved?
#397
lilyminium
opened
3 years ago
2
ThermoML interface likely broken
#396
mattwthompson
opened
3 years ago
19
Bump actions/checkout from 2.3.5 to 2.4.0
#395
dependabot[bot]
closed
2 years ago
2
Handle 404 raised by requests from ThermoML
#394
mattwthompson
closed
3 years ago
3
Handle 404 raised by requests from ThermoML
#393
mattwthompson
closed
3 years ago
2
Fix string formatting for new pint version
#392
j-wags
closed
3 years ago
1
Bump actions/checkout from 2.3.4 to 2.3.5
#391
dependabot[bot]
closed
3 years ago
1
Fix excluding v-sites from OpenMM positions
#390
SimonBoothroyd
closed
3 years ago
1
Fix v-site positions not set by OpenMM
#389
SimonBoothroyd
closed
3 years ago
1
Fix missing RTD theme styling
#388
SimonBoothroyd
closed
3 years ago
0
Fix #380
#387
SimonBoothroyd
closed
3 years ago
0
Migrate to new openmm namespace
#386
SimonBoothroyd
closed
3 years ago
1
Smirnoff -plugin fixes
#385
jthorton
closed
3 years ago
1
Change default kwarg
#384
lilyminium
closed
3 years ago
1
Refactor out the use of CMILES
#383
mattwthompson
closed
2 years ago
1
Default keyword arguments result in error
#382
lilyminium
closed
3 years ago
1
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