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Pull requests: MolSSI/QCEngine

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Pull requests list

Use sys.executable over explicit call to python
#451 opened Sep 4, 2024 by susilehtola Loading…
2 tasks done
Pydantic2 and MBE procedure
#432 opened Oct 9, 2023 by loriab • Draft
2 tasks
1
nwchem: collect scf dipole
#413 opened Jul 31, 2023 by loriab Loading…
2 tasks
1
extra inputs and output for psi4
#436 opened Oct 31, 2023 by loriab Loading…
2 tasks
1
RDK props
#398 opened Feb 23, 2023 by dr-marsmm Loading…
2 tasks done
1
gamess efmo
#437 opened Nov 1, 2023 by loriab • Draft
2 tasks
1
Use Bohr in gcp
#438 opened Dec 1, 2023 by loriab Loading…
2 tasks
1
Allow extra constraints in torsiondrives
#440 opened Dec 20, 2023 by jthorton Loading…
2 tasks done
2
Get compute program from InputSpecification instead of keywords for b…
#303 opened May 19, 2021 by coltonbh • Draft
1
2
QCEngine/NWChem interface minor update
#446 opened Apr 10, 2024 by kaka-zuumi Loading…
2 tasks done
2
pydantic v2 api
#425 opened Aug 13, 2023 by loriab Loading…
2 tasks
2
Code refactoring
#429 opened Sep 5, 2023 by tosemml Loading…
2 tasks
2
efp: start pylibefp interface
#144 opened Aug 28, 2019 by loriab Loading…
1 task
6
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 memory changes
#421 opened Aug 8, 2023 by loriab Loading…
2 tasks
7
GAMESS EFP Support
#256 opened Jun 27, 2020 by zachglick Loading…
2 tasks done
11
Add QCManyBody and GenOptKing harnesses
#448 opened May 2, 2024 by loriab Loading…
2 tasks
11
Add Gaussian harness
#442 opened Feb 14, 2024 by QuChem Loading…
27
Orca Harness.
#178 opened Nov 22, 2019 by muammar Loading…
1 of 2 tasks
41
running Madness with QCengine
#242 opened Apr 28, 2020 by ahurta92 Loading…
2 tasks
59
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