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Pull requests list

test CI with changelog alone
#449 by loriab was merged Jun 25, 2024 Loading… updated Jun 25, 2024
4 tasks done
1
Add AIMNET2 harness
#443 by jthorton was merged May 2, 2024 Loading… updated May 2, 2024
2 tasks done
14
Add a harness for MACE-OFF23 and local MACE models
#441 by jthorton was merged Apr 8, 2024 Loading… updated Apr 8, 2024
2 tasks done
3
test CI
#445 by loriab was merged Apr 8, 2024 Loading… updated Apr 8, 2024
2 tasks done
1
gamess and changelog
#435 by loriab was merged Oct 31, 2023 Loading… updated Oct 31, 2023
2 tasks done
1
CI for py312
#433 by loriab was merged Oct 30, 2023 Loading… updated Oct 30, 2023
5 tasks done
2
change default jobs_per_node and intel cpu_cnt
#417 by loriab was merged Oct 26, 2023 Loading… updated Oct 26, 2023
2 tasks done
1
2
Ensure that molecule orientation remains fixed for MDI
#428 by taylor-a-barnes was merged Oct 24, 2023 Loading… updated Oct 24, 2023
2 tasks done
3
Fix parse_environment task_config
#427 by yueyericardo was merged Sep 9, 2023 Loading… updated Sep 9, 2023
2 tasks done
4
Fix psi4 windows version detection
#426 by loriab was merged Aug 18, 2023 Loading… updated Aug 18, 2023
2 tasks done
2
dummy
#391 by loriab was closed Aug 14, 2023 Loading… updated Aug 16, 2023
2 tasks
1
v0.28 changelog
#422 by loriab was merged Aug 15, 2023 Loading… updated Aug 15, 2023
1 of 2 tasks
3
Prepend psiimport path instead of overwriting $PYTHONPATH
#389 by Flamefire was closed Aug 14, 2023 Loading… updated Aug 15, 2023
8
SVWN reference Hessians
#424 by loriab was merged Aug 14, 2023 Loading… updated Aug 14, 2023
2 tasks done
3
cleanup: known test fault, codeql
#423 by loriab was merged Aug 14, 2023 Loading… updated Aug 14, 2023
1 of 2 tasks
3
overhaul psi4 detection parsing
#418 by loriab was merged Aug 14, 2023 Loading… updated Aug 14, 2023
2 tasks done
1
3
Save parallel set up for MRChem in provenance
#388 by robertodr was merged Aug 12, 2023 Loading… updated Aug 14, 2023
2 tasks done
5
update gCP levels and extend D4 defaults
#393 by hokru was merged Aug 10, 2023 Loading… updated Aug 10, 2023
1 of 2 tasks
1
12
defer MPI in MDI
#420 by loriab was closed Aug 8, 2023 Loading… updated Aug 8, 2023
1 of 2 tasks
3
Fix MDI forces structure
#401 by taylor-a-barnes was merged Aug 8, 2023 Loading… updated Aug 8, 2023
2 tasks done
4
Add CodeQL workflow for GitHub code scanning
#386 by lgtm-com bot was merged Aug 8, 2023 Loading… updated Aug 8, 2023
3
update badges and remove lgtm
#419 by loriab was merged Aug 8, 2023 Loading… updated Aug 8, 2023
1 of 2 tasks
1
Allow specifying task config via environment and CLI
#400 by bennybp was merged Aug 7, 2023 Loading… updated Aug 7, 2023
1 of 2 tasks
2
0.27 changelog
#395 by loriab was closed Aug 7, 2023 Loading… updated Aug 7, 2023
2 tasks
2
Some Turbomole fixes
#405 by cvsik was merged Aug 6, 2023 Loading… updated Aug 6, 2023
1 of 6 tasks
6
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