Commits

Commits on Jun 25, 2024

test CI with changelog alone (#449 )
loriab
authoredJun 25, 2024

Commits on May 2, 2024

Add AIMNET2 harness (#443 )
jthorton
authoredMay 2, 2024

Commits on Apr 8, 2024

Add a harness for MACE-OFF23 and local MACE models (#441 )
jthorton
authoredApr 8, 2024
test CI (#445 )
loriab
authoredApr 8, 2024

Commits on Oct 31, 2023

gamess and changelog (#435 )
loriab
authoredOct 31, 2023

Commits on Oct 30, 2023

CI for py312 (#433 )
loriab
authoredOct 30, 2023

Commits on Oct 26, 2023

change default jobs_per_node and intel cpu_cnt (#417 )
loriab
authoredOct 26, 2023

Commits on Oct 24, 2023

Ensure that molecule orientation remains fixed for MDI (#428 )
taylor-a-barnes
authoredOct 24, 2023

Commits on Sep 9, 2023

Fix parse_environment task_config (#427 )

Jinze Xue
and
loriab
authoredSep 9, 2023

Commits on Aug 18, 2023

Fix psi4 windows version detection (#426 )
loriab
authoredAug 18, 2023

Commits on Aug 15, 2023

v0.28 changelog (#422 )
loriab
authoredAug 15, 2023

Commits on Aug 14, 2023

SVWN reference Hessians (#424 )
loriab
authoredAug 14, 2023
bypass nwc root error. fix a couple codeql complaints. (#423 )
loriab
authoredAug 14, 2023
overhaul psi4 detection parsing (#418 )
loriab
authoredAug 14, 2023

Commits on Aug 12, 2023

Save parallel set up for MRChem in provenance (#388 )
robertodr
authoredAug 12, 2023

Commits on Aug 10, 2023

update gCP levels and extend D4 defaults (#393 )

authoredAug 10, 2023

Commits on Aug 8, 2023

Fix MDI forces structure (#401 )

taylor-a-barnes
and
loriab
authoredAug 8, 2023
Add CodeQL workflow for GitHub code scanning (#386 )

lgtm-com[bot]
and
lgtm-migrator
authoredAug 8, 2023
update badges and remove lgtm (#419 )
loriab
authoredAug 8, 2023

Commits on Aug 7, 2023

Allow specifying task config via environment and CLI (#400 )

bennybp
and
loriab
authoredAug 7, 2023

Commits on Aug 6, 2023

Some Turbomole fixes (#405 )

cvsik
and
loriab
authoredAug 6, 2023

Commits on Aug 5, 2023

FIX: berny should respect the task_config (#403 )

q-posev
and
loriab
authoredAug 5, 2023

Commits on Aug 2, 2023

Psi4 random fail restarts (#409 )

jthorton
and
loriab
authoredAug 2, 2023
update torsiondrive to use task config (#410 )
jthorton
authoredAug 2, 2023
stamp changelog
loriab
committedAug 2, 2023
Pydanticv2again (#414 )

loriab
and
Lnaden
authoredAug 2, 2023

Commits on Jan 5, 2023

fix qcore and adcc CI (#394 )
loriab
authoredJan 5, 2023

Commits on Nov 30, 2022

allow torsiondrive test more iterations (#387 )
loriab
authoredNov 30, 2022
adapt s-dftd3 harness for psi4 (#385 )
loriab
authoredNov 30, 2022

Commits on Nov 15, 2022

Enable geometry optimizations with MRChem (#380 )
robertodr
authoredNov 15, 2022
Update config.py (#383 )
loriab
authoredNov 15, 2022
Update changelog.rst
loriab
authoredNov 15, 2022

Commits on Nov 11, 2022

Update changelog.rst
loriab
authoredNov 11, 2022
cc2, cc3, bccd, cepa, dhdft, sdsc separation, zapt. format (#376 )
loriab
authoredNov 11, 2022

Commits on Oct 11, 2022

Support OpenFF Toolkit v0.11+ in openmm.py (#378 )
Yoshanuikabundi
authoredOct 11, 2022