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openforcefield
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openff-qcsubmit
Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
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Expose ability to set OptimizationProtocols for for optimizations, torsiondrives
#240
dotsdl
closed
8 months ago
2
Remove `openmm` as a dependency, switch to `openff.units`?
#239
dotsdl
closed
6 months ago
4
Make OpenMM an optional dependency
#238
mattwthompson
closed
6 months ago
3
OpenMM to OpenFF units in results/results.py
#237
chapincavender
closed
8 months ago
3
HydrogenBondFilter fails due to OpenMM units in Molecule conformers
#236
chapincavender
closed
8 months ago
0
Update versioneer
#235
Yoshanuikabundi
closed
9 months ago
1
[pre-commit.ci] pre-commit autoupdate
#234
pre-commit-ci[bot]
closed
9 months ago
1
Pin to legacy QCFractal in CI
#233
j-wags
closed
10 months ago
1
Pydantic v1/v2 compatibility
#232
mattwthompson
closed
6 months ago
4
Update QCSubmit for removal of ChemicalEnvironment class in OFFTK >0.14.1
#231
ntBre
closed
11 months ago
3
0.4.1 incompatible with `openff.toolkit >=0.14.1`
#230
mattwthompson
closed
11 months ago
1
Update docs
#229
ntBre
closed
11 months ago
1
Make loading datasets skip over corrupt entries with invalid CMILES
#228
j-wags
closed
11 months ago
6
Filtering persistent cache
#227
jthorton
opened
11 months ago
0
Testing fix and update for Psi4 >1.5
#226
jthorton
closed
11 months ago
6
Testing fixes
#225
jthorton
closed
7 months ago
2
Task export for torsiondrive datasets
#224
jthorton
opened
11 months ago
1
ConformerRMSDFilter incorrectly orders atoms
#223
amcisaac
opened
12 months ago
2
GeometricProcedure.get_optimzation_keywords is misspelled
#222
ntBre
opened
12 months ago
5
Add progress bars/`tqdm`-ify filters and other dataset operations
#221
mattwthompson
opened
1 year ago
0
Use Psi4 1.8
#220
mattwthompson
closed
11 months ago
5
Re-run linters
#219
mattwthompson
closed
1 year ago
0
Set up `pre-commit`, re-run linters
#218
mattwthompson
closed
11 months ago
5
`creating-datasets.ipynb` example is broken on RDKit
#217
Yoshanuikabundi
closed
3 weeks ago
2
QCSubmit cannot process some existing datasets
#216
mattwthompson
closed
11 months ago
6
Add link to ecosystem docs
#215
Yoshanuikabundi
closed
1 year ago
1
Update Psi4 version used in tests?
#214
mattwthompson
opened
1 year ago
5
Update for Black 23
#213
mattwthompson
closed
1 year ago
2
Do not call `python setup.py`
#212
mattwthompson
closed
11 months ago
4
CI failing due to installation errors
#211
mattwthompson
closed
8 months ago
1
Update `get_torsion` for OpenFF Toolkit 0.12
#210
mattwthompson
closed
1 year ago
1
OpenFF Toolkit 0.12.0 breaks some tests
#209
mattwthompson
closed
1 year ago
2
Add 0.4.0 release notes
#208
mattwthompson
closed
1 year ago
1
Add 0.3.2 release notes
#207
mattwthompson
closed
1 year ago
1
Improve compatibility with non-Psi4 engines
#206
mattwthompson
closed
1 year ago
3
Use micromamba in CI
#205
mattwthompson
closed
1 year ago
3
Toolkit 0.11 support
#204
Yoshanuikabundi
closed
1 year ago
12
Toolkit 0.11 support
#203
Yoshanuikabundi
closed
1 year ago
5
Support multi-dimensional TorsionDrive grid indices
#202
chapincavender
closed
1 year ago
4
`cached_query_torsion_drive_results` fails for multi-dimensional grid ids
#201
chapincavender
closed
1 year ago
3
dataset.visualize `might` fail with rdkit backend
#200
pavankum
closed
5 months ago
1
Switch to using QCElemental `Molecule.identifiers` for CMILES and friends?
#199
dotsdl
opened
2 years ago
1
Docs update
#198
Yoshanuikabundi
closed
2 years ago
0
Export results to HDF5
#197
jthorton
opened
2 years ago
1
Export basic datasets to hdf5
#196
jthorton
opened
2 years ago
2
Changes to `openff-qcsubmit` to use `next` QCFractal
#195
dotsdl
closed
8 months ago
31
Expose trajectory protocol for optimization datasets
#194
dotsdl
opened
2 years ago
1
Target torsion smarts support for fragmentation
#193
jthorton
closed
2 years ago
1
keep multiple conformers when creating a basic dataset from an `OptimizationResultCollection`
#192
jthorton
closed
2 years ago
1
update the releasehistory
#191
jthorton
closed
2 years ago
1
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