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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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test CI with changelog alone
#449
loriab
closed
1 week ago
1
Add QCManyBody and GenOptKing harnesses
#448
loriab
opened
2 months ago
1
Incorrect basis set capitalization in CFOUR harness
#447
philipmnel
opened
2 months ago
2
QCEngine/NWChem interface minor update
#446
kaka-zuumi
opened
2 months ago
2
test CI
#445
loriab
closed
3 months ago
1
The output dictionary from TeraChem does not have the 'return_energy' key in the properties.
#444
hjnpark
closed
3 months ago
1
Add AIMNET2 harness
#443
jthorton
closed
2 months ago
5
Add Gaussian harness
#442
QuChem
opened
4 months ago
2
Add a harness for MACE-OFF23 and local MACE models
#441
jthorton
closed
3 months ago
2
Allow extra constraints in torsiondrives
#440
jthorton
opened
6 months ago
2
2D torsion scan
#439
xiki-tempula
opened
6 months ago
0
Use Bohr in gcp
#438
loriab
opened
7 months ago
1
gamess efmo
#437
loriab
opened
8 months ago
1
extra inputs and output for psi4
#436
loriab
opened
8 months ago
1
gamess and changelog
#435
loriab
closed
8 months ago
1
ESP grid files from psi4.
#434
bismuthadams1
opened
8 months ago
2
CI for py312
#433
loriab
closed
8 months ago
1
Pydantic2 and MBE procedure
#432
loriab
opened
9 months ago
0
enable rigid optimization with geometric
#431
ldamore
closed
9 months ago
1
How to get CCSD(T) dipoles via qcengine?
#430
pavankum
closed
8 months ago
2
Code refactoring
#429
tosemml
opened
10 months ago
2
Ensure that molecule orientation remains fixed for MDI
#428
taylor-a-barnes
closed
8 months ago
3
Fix parse_environment task_config
#427
yueyericardo
closed
10 months ago
1
Fix psi4 windows version detection
#426
loriab
closed
10 months ago
1
pydantic v2 api
#425
loriab
opened
10 months ago
1
SVWN reference Hessians
#424
loriab
closed
10 months ago
2
cleanup: known test fault, codeql
#423
loriab
closed
10 months ago
2
v0.28 changelog
#422
loriab
closed
10 months ago
1
gamess memory changes
#421
loriab
opened
11 months ago
1
defer MPI in MDI
#420
loriab
closed
11 months ago
3
update badges and remove lgtm
#419
loriab
closed
11 months ago
1
overhaul psi4 detection parsing
#418
loriab
closed
10 months ago
2
change default jobs_per_node and intel cpu_cnt
#417
loriab
closed
8 months ago
2
openmm and pint 0.22 incompatible
#416
loriab
opened
11 months ago
0
ncores and jobs_per_node
#415
loriab
closed
8 months ago
0
Pydanticv2again
#414
loriab
closed
11 months ago
1
nwchem: collect scf dipole
#413
loriab
opened
11 months ago
1
Use Pydantic v1 API even with v2
#412
Lnaden
closed
11 months ago
2
Enable Pydantic v2 using v1 API
#411
Lnaden
closed
11 months ago
3
update torsiondrive to use task config
#410
jthorton
closed
11 months ago
1
Psi4 random fail restarts
#409
jthorton
closed
11 months ago
3
Torsiondrive procedure still uses `local_options`
#408
jthorton
closed
11 months ago
1
Psi4 `_handle_output` stops retries
#407
jthorton
closed
11 months ago
0
AttributeError: module 'configparser' has no attribute 'SafeConfigParser' when building on Fedora rawhide
#406
topazus
closed
11 months ago
2
Some Turbomole fixes
#405
cvsik
closed
11 months ago
5
'psi4 --version' times out
#404
yurivict
closed
8 months ago
1
FIX: berny should respect the task_config
#403
q-posev
closed
11 months ago
1
Inconsistent number of threads used by the geometry optimizers
#402
q-posev
opened
1 year ago
5
Fix MDI forces structure
#401
taylor-a-barnes
closed
11 months ago
1
Allow specifying task config via environment and CLI
#400
bennybp
closed
11 months ago
1
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