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