Skip to content

Pull requests: MolSSI/QCEngine

New pull request New
20 Open 346 Closed
20 Open 346 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Add default for properties origin at the COC
#482 opened Oct 7, 2025 by jaclark5 Loading…
2 tasks done
2
point charges for psi4, nwc, cfour
#470 opened Jan 27, 2025 by loriab Loading…
2 tasks
4
Add QCManyBody and GenOptKing harnesses
#448 opened May 2, 2024 by loriab • Draft
2 tasks
11
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 Loading…
2 tasks
1
gamess efmo
#437 opened Nov 1, 2023 by loriab • Draft
2 tasks
1
extra inputs and output for psi4
#436 opened Oct 31, 2023 by loriab Loading…
2 tasks
1
Pydantic2 and MBE procedure
#432 opened Oct 9, 2023 by loriab • 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 Loading…
2 tasks
2
gamess memory changes
#421 opened Aug 8, 2023 by loriab Loading…
2 tasks
7
nwchem: collect scf dipole
#413 opened Jul 31, 2023 by loriab 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 • 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 Loading…
2 tasks done
7
GAMESS EFP Support
#256 opened Jun 27, 2020 by zachglick Loading…
2 tasks done
11
running Madness with QCengine
#242 opened Apr 28, 2020 by ahurta92 Loading…
2 tasks
59
Orca Harness.
#178 opened Nov 22, 2019 by muammar Loading…
1 of 2 tasks
41
efp: start pylibefp interface
#144 opened Aug 28, 2019 by loriab Loading…
1 task
6
ProTip! Filter pull requests by the default branch with base:master.