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MolSSI
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QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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Importing qcengine breaks OpenMPI programs
#399
awvwgk
closed
11 months ago
2
RDK props
#398
dr-marsmm
opened
1 year ago
1
handle_output_metadata deletes .extras values if they were returned on a FailedOperation object
#397
coltonbh
opened
1 year ago
1
canonical smiles string with rdkit plus unit testing
#396
dr-marsmm
closed
1 year ago
1
0.27 changelog
#395
loriab
closed
11 months ago
1
fix qcore and adcc CI
#394
loriab
closed
1 year ago
2
update gCP levels and extend D4 defaults
#393
hokru
closed
11 months ago
4
add r2scan-3c and b97-3c to gcp harness
#392
hokru
closed
11 months ago
0
dummy
#391
loriab
closed
11 months ago
1
The test qcengine/programs/tests/test_programs.py::test_psi4_task runs forever
#390
yurivict
opened
1 year ago
0
Prepend psiimport path instead of overwriting `$PYTHONPATH`
#389
Flamefire
closed
11 months ago
8
Save parallel set up for MRChem in provenance
#388
robertodr
closed
11 months ago
1
allow torsiondrive test more iterations
#387
loriab
closed
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#386
lgtm-com[bot]
closed
11 months ago
2
adapt s-dftd3 harness for psi4
#385
loriab
closed
1 year ago
1
qcengine/programs/tests/test_programs.py::test_mopac_task runs for 200+ minutes
#384
yurivict
opened
1 year ago
1
better config loading
#383
loriab
closed
1 year ago
1
[DNM] Attempt to isolate regression in OpenMM harness
#382
mattwthompson
closed
1 year ago
2
Tests look for the program mopac when the mopac package installs the program mopac7
#381
yurivict
closed
1 year ago
3
Enable geometry optimizations with MRChem
#380
robertodr
closed
1 year ago
7
Uses deprecated yaml.load()
#379
mbanck
closed
1 year ago
0
Support OpenFF Toolkit v0.11+ in openmm.py
#378
Yoshanuikabundi
closed
1 year ago
6
7 tests fail
#377
yurivict
opened
1 year ago
9
cc2, cc3, bccd, cepa, dhdft, sdsc separation, zapt. format
#376
loriab
closed
1 year ago
8
stdsuite testing remp2, oo, dfcc
#375
loriab
closed
1 year ago
1
Multi-step calculations with NWChem
#374
WardLT
opened
1 year ago
0
mopac test refs
#373
loriab
closed
2 years ago
3
mopac ci lane. pin to qcel 0.25
#372
loriab
closed
2 years ago
5
Dftd3 (test CI)
#371
loriab
closed
2 years ago
1
s-dftd3 test refs
#370
loriab
opened
2 years ago
0
Turbomole fixes (CI trial)
#369
loriab
closed
2 years ago
1
WIP: 0.24 changelog
#368
loriab
closed
2 years ago
1
Feature berny handle failed operation v3
#367
coltonbh
closed
2 years ago
1
Fix test after qcel v0.25
#366
loriab
closed
2 years ago
1
Feature berny handle failed operation 2
#365
loriab
closed
2 years ago
1
gradients with ghost atoms for cfour and nwchem
#364
loriab
closed
2 years ago
1
dir structure in execute and properties in Cfour
#363
loriab
closed
2 years ago
1
Pydanticdocs2
#362
loriab
closed
2 years ago
1
fix CI and stdsuite: add HF Hessian refs, density-fitted
#361
loriab
closed
2 years ago
1
OpenFF requires chirality centers
#360
awvwgk
opened
2 years ago
0
Bond orders for atomatic systems in OpenFF
#359
awvwgk
opened
2 years ago
1
Capturing NWChem stdout in memory causes OOM problems
#358
WardLT
opened
2 years ago
0
How to correctly do geometry optimization?
#357
kianpu34593
closed
2 years ago
2
fix CI
#356
loriab
closed
2 years ago
1
Xtb ignores `ncores`
#355
jthorton
opened
2 years ago
5
Linted files and updated import ordering so linter passes again
#354
coltonbh
closed
2 years ago
2
Added TeraChemFrontEndHarness. Refactored TeraChemPBSHarness share co…
#353
coltonbh
closed
2 years ago
2
Release v0.23.0 changelog update
#352
dotsdl
closed
2 years ago
3
Refactor torsiondrive for easy parallel subclass
#351
jthorton
closed
2 years ago
6
Updated docstrings and function annotations for compute and compute_procedure
#350
coltonbh
closed
2 years ago
3
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