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Pull requests: MolSSI/QCEngine

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Pull requests list

test CI with changelog alone
#449 by loriab was merged Jun 25, 2024 Loading…
4 tasks done
1
test CI
#445 by loriab was merged Apr 8, 2024 Loading…
2 tasks done
1
gamess and changelog
#435 by loriab was merged Oct 31, 2023 Loading…
2 tasks done
1
CI for py312
#433 by loriab was merged Oct 30, 2023 Loading…
5 tasks done
2
Fix psi4 windows version detection
#426 by loriab was merged Aug 18, 2023 Loading…
2 tasks done
2
SVWN reference Hessians
#424 by loriab was merged Aug 14, 2023 Loading…
2 tasks done
3
cleanup: known test fault, codeql
#423 by loriab was merged Aug 14, 2023 Loading…
1 of 2 tasks
3
v0.28 changelog
#422 by loriab was merged Aug 15, 2023 Loading…
1 of 2 tasks
3
defer MPI in MDI
#420 by loriab was closed Aug 8, 2023 Loading…
1 of 2 tasks
3
update badges and remove lgtm
#419 by loriab was merged Aug 8, 2023 Loading…
1 of 2 tasks
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overhaul psi4 detection parsing
#418 by loriab was merged Aug 14, 2023 Loading…
2 tasks done
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3
change default jobs_per_node and intel cpu_cnt
#417 by loriab was merged Oct 26, 2023 Loading…
2 tasks done
1
2
Pydanticv2again
#414 by loriab was merged Aug 2, 2023 Loading…
10 tasks done
2
0.27 changelog
#395 by loriab was closed Aug 7, 2023 Loading…
2 tasks
2
fix qcore and adcc CI
#394 by loriab was merged Jan 5, 2023 Loading…
2 tasks done
2
dummy
#391 by loriab was closed Aug 14, 2023 Loading…
2 tasks
1
allow torsiondrive test more iterations
#387 by loriab was merged Nov 30, 2022 Loading…
2 tasks done
7
adapt s-dftd3 harness for psi4 Enhancement Expansion of a pre-existing feature.
#385 by loriab was merged Nov 30, 2022 Loading…
6 tasks done
4
better config loading
#383 by loriab was merged Nov 15, 2022 Loading…
2 tasks
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2
cc2, cc3, bccd, cepa, dhdft, sdsc separation, zapt. format
#376 by loriab was merged Nov 11, 2022 Loading…
2 tasks done
9
stdsuite testing remp2, oo, dfcc Testing Related to a testing enhancement or bug.
#375 by loriab was merged Aug 16, 2022 Loading…
2 tasks done
2
mopac ci lane. pin to qcel 0.25 Testing Related to a testing enhancement or bug.
#372 by loriab was merged Jul 8, 2022 Loading…
4 tasks done
1
5
Dftd3 (test CI)
#371 by loriab was closed Jul 7, 2022 Loading…
2 tasks
1
Turbomole fixes (CI trial)
#369 by loriab was closed Jul 6, 2022 Loading…
2 tasks
1
WIP: 0.24 changelog Documentation Unclear, incorrect, or nonexistent documentation
#368 by loriab was merged Jul 8, 2022 Loading…
2 tasks done
1
ProTip! Updated in the last three days: updated:>2024-07-05.