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Pull requests: MolSSI/QCEngine

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Pull requests list

add Orb universal machine learned force field harness
#520 opened Aug 17, 2026 by jacob-votava Loading…
2 tasks done
1
MPQC4 Harness
#517 opened Aug 3, 2026 by EricaCMitchell • Draft
6 tasks
1
CCLib harness integration for qchem and orca
#515 opened Jul 30, 2026 by Awallace3 Contributor • Draft
4 tasks
9
ChronusQuantum integration.
#514 opened Jul 29, 2026 by tyzhang1993 • Draft
2 tasks
try sample generation
#512 opened Jul 23, 2026 by loriab Collaborator • Draft
2 tasks
1
Add put xml line to molpro input builder.
#511 opened Jul 6, 2026 by cgbriggs99 Loading…
2 tasks done
QCEngine Windows Unicode Fix
#508 opened Jun 26, 2026 by loriab Collaborator Loading…
1 of 2 tasks
4
V50prep
#506 opened May 23, 2026 by loriab Collaborator • Draft
2 tasks
24
Add tblite harness
#502 opened Apr 16, 2026 by loriab Collaborator • Draft
1 of 7 tasks
7
Implementation of a Gaussian Harness
#501 opened Apr 10, 2026 by taylor-a-barnes Contributor Loading…
2 tasks
20
point charges for psi4, nwc, cfour
#470 opened Jan 27, 2025 by loriab Collaborator Loading…
2 tasks
4
QCEngine/NWChem interface minor update
#446 opened Apr 10, 2024 by kaka-zuumi Loading…
2 tasks done
3
Add Gaussian harness
#442 opened Feb 14, 2024 by QuChem Loading…
27
Use Bohr in gcp
#438 opened Dec 1, 2023 by loriab Collaborator Loading…
2 tasks
1
gamess efmo
#437 opened Nov 1, 2023 by loriab Collaborator • Draft
2 tasks
1
extra inputs and output for psi4
#436 opened Oct 31, 2023 by loriab Collaborator Loading…
2 tasks
1
Pydantic2 and MBE procedure
#432 opened Oct 9, 2023 by loriab Collaborator • Draft
2 tasks
2
Code refactoring
#429 opened Sep 5, 2023 by tosemml Loading…
2 tasks
2
pydantic v2 api
#425 opened Aug 13, 2023 by loriab Collaborator Loading…
2 tasks
2
gamess memory changes
#421 opened Aug 8, 2023 by loriab Collaborator Loading…
2 tasks
7
nwchem: collect scf dipole
#413 opened Jul 31, 2023 by loriab Collaborator Loading…
2 tasks
1
RDK props
#398 opened Feb 23, 2023 by dr-marsmm Loading…
2 tasks done
1
Get compute program from InputSpecification instead of keywords for b…
#303 opened May 19, 2021 by coltonbh Contributor • Draft
1
2
Prevent util.execute from reading output files LocalCompute Using qcng as front-end for large jobs, rather than distributed compute
#296 opened Apr 12, 2021 by anabiman Collaborator Loading…
2 tasks done
7
GAMESS EFP Support
#256 opened Jun 27, 2020 by zachglick Contributor Loading…
2 tasks done
11
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