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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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Hessian parsing fixes for Turbomole Harness
#349
eljost
closed
2 years ago
5
SUGGESTION: Cohere `qcng.compute()` call stack naming consistencies and annotations to improve clarity
#348
coltonbh
closed
2 years ago
9
Changelog update for 0.22.0
#347
dotsdl
closed
2 years ago
3
Use micromamba for CI setup instead of miniconda
#346
awvwgk
closed
2 years ago
1
Update Python version in xtb workflow to 3.10
#345
awvwgk
closed
2 years ago
1
Update opt-disp.yaml
#344
loriab
closed
2 years ago
2
Implement harness for DFT-D3 Python API
#343
awvwgk
closed
2 years ago
13
xTB conda installation not registered correctly with QCEngine
#342
xiki-tempula
closed
2 years ago
11
Harness for DFT-D3 Python API
#341
awvwgk
closed
2 years ago
5
About running TorsionDrive
#340
xiki-tempula
closed
2 years ago
0
Make QCEngine tolerant of `cpuinfo` failure to populate `brand_raw`, `brand`
#339
dotsdl
closed
2 years ago
7
fix version in tarball
#338
loriab
closed
2 years ago
1
Release artifact tarballs are missing qcengine/_version.py replacement
#337
mbanck
closed
2 years ago
3
Separate preprocessing, MPI invocation, and post-processing for codes which use MPI tasks
#336
WardLT
opened
2 years ago
2
Add support for PySCF with DM21 functional
#335
jchodera
opened
2 years ago
0
Return some information from geometry optimizations that do not converge
#334
WardLT
opened
2 years ago
0
Allow NWChem to restart single-point computations
#333
WardLT
closed
2 years ago
4
nwchem restart opt-in
#332
loriab
closed
2 years ago
4
Add information needed for restart capability into TaskConfiguration
#331
WardLT
opened
2 years ago
0
Add in restart capability to NWChem
#330
WardLT
closed
2 years ago
3
List out GPUs in system configuration
#329
WardLT
opened
2 years ago
0
test blackening
#328
loriab
closed
2 years ago
1
Allowing torchani to use GPU
#327
kexul
closed
2 years ago
5
Use GPU when invoking torchani
#326
kexul
closed
2 years ago
1
Multi-Molecule Torsiondrives
#325
jthorton
closed
2 years ago
10
Some tests fail
#324
yurivict
opened
2 years ago
9
bugfix: 'N Atoms' is now set in qcvars for grad/Hessian calcs
#323
eljost
closed
2 years ago
7
few more psi tests
#322
loriab
closed
2 years ago
1
native_files and error_stamp
#321
loriab
closed
2 years ago
9
ghost handling
#320
loriab
closed
2 years ago
5
Fixed OpenMMHarness imports to support version 7.6+
#319
dotsdl
closed
2 years ago
1
switch docs to ghpages
#318
loriab
closed
2 years ago
1
a few harness docs
#317
loriab
closed
2 years ago
2
mem, thread, disk config
#316
loriab
closed
2 years ago
10
return frame for cfour, gms, nwc. harvest and test grad and hess.
#315
loriab
closed
2 years ago
7
Update OpenMMHarness to support new import path for openmm >7.6.0
#314
dotsdl
closed
2 years ago
0
fix openmm version
#313
loriab
closed
2 years ago
1
the regex parsing one
#312
loriab
closed
2 years ago
6
store computational module (e.g., tce) in provenance
#311
loriab
closed
2 years ago
4
variety of consistency work
#310
loriab
closed
2 years ago
6
print location in qcengine info
#309
loriab
closed
3 years ago
5
slightly loosen xtb testing
#308
loriab
closed
3 years ago
5
Error correction for NWChem computations that fail to converge
#307
WardLT
closed
3 years ago
1
[SUGGESTION] Add a TorsionDrive procedure
#306
SimonBoothroyd
closed
2 years ago
0
Add torsiondrive compute procedure
#305
SimonBoothroyd
closed
2 years ago
9
Config, module, Hessians, and pre-CC
#304
loriab
closed
2 years ago
14
Get compute program from InputSpecification instead of keywords for b…
#303
coltonbh
opened
3 years ago
2
[SUGGESTION] berny procedure engine specification change
#302
coltonbh
opened
3 years ago
1
Properly handle compute errors raised in berny optimization procedure
#301
coltonbh
closed
2 years ago
4
[BUG] berny optimization procedure fails to capture compute errors correctly
#300
coltonbh
closed
2 years ago
0
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