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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
Add AIMNET2 harness
#443 by jthorton was merged May 2, 2024 Loading…
2 tasks done
14
Add a harness for MACE-OFF23 and local MACE models
#441 by jthorton was merged Apr 8, 2024 Loading…
2 tasks done
3
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
Ensure that molecule orientation remains fixed for MDI
#428 by taylor-a-barnes was merged Oct 24, 2023 Loading…
2 tasks done
3
Fix parse_environment task_config
#427 by yueyericardo was merged Sep 9, 2023 Loading…
2 tasks done
4
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
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2
Pydanticv2again
#414 by loriab was merged Aug 2, 2023 Loading…
10 tasks done
2
Use Pydantic v1 API even with v2
#412 by Lnaden was closed Aug 2, 2023 Loading…
2 tasks
2
Enable Pydantic v2 using v1 API
#411 by Lnaden was closed Jul 31, 2023 Loading…
2 tasks
3
update torsiondrive to use task config
#410 by jthorton was merged Aug 2, 2023 Loading…
1 of 2 tasks
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Psi4 random fail restarts
#409 by jthorton was merged Aug 2, 2023 Loading…
1 of 2 tasks
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4
Some Turbomole fixes
#405 by cvsik was merged Aug 6, 2023 Loading…
1 of 6 tasks
6
FIX: berny should respect the task_config
#403 by q-posev was merged Aug 5, 2023 Loading…
2 tasks
2
Fix MDI forces structure
#401 by taylor-a-barnes was merged Aug 8, 2023 Loading…
2 tasks done
4
Allow specifying task config via environment and CLI
#400 by bennybp was merged Aug 7, 2023 Loading…
1 of 2 tasks
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