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Pull requests: MolSSI/QCEngine

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Pull requests list

Csse pyd2 test use multiple schema versions
#454 opened Sep 24, 2024 by loriab Loading… updated Oct 8, 2024
5 tasks done
2
Csse pyd2 506e
#456 opened Oct 7, 2024 by loriab • Draft updated Oct 8, 2024
3 of 4 tasks
1
Csse pyd2 modernize compute function
#455 opened Oct 3, 2024 by loriab Loading… updated Oct 6, 2024
4 tasks done
1
Use Bohr in gcp
#438 opened Dec 1, 2023 by loriab Loading… updated Sep 18, 2024
2 tasks
1
Use sys.executable over explicit call to python
#451 opened Sep 4, 2024 by susilehtola Loading… updated Sep 4, 2024
2 tasks done
Add Gaussian harness
#442 opened Feb 14, 2024 by QuChem Loading… updated Jul 16, 2024
27
Add QCManyBody and GenOptKing harnesses
#448 opened May 2, 2024 by loriab Loading… updated Jun 25, 2024
2 tasks
11
QCEngine/NWChem interface minor update
#446 opened Apr 10, 2024 by kaka-zuumi Loading… updated May 2, 2024
2 tasks done
2
Allow extra constraints in torsiondrives
#440 opened Dec 20, 2023 by jthorton Loading… updated Apr 19, 2024
2 tasks done
2
running Madness with QCengine
#242 opened Apr 28, 2020 by ahurta92 Loading… updated Apr 8, 2024
2 tasks
59
Pydantic2 and MBE procedure
#432 opened Oct 9, 2023 by loriab • Draft updated Feb 7, 2024
2 tasks
1
gamess efmo
#437 opened Nov 1, 2023 by loriab • Draft updated Nov 1, 2023
2 tasks
1
extra inputs and output for psi4
#436 opened Oct 31, 2023 by loriab Loading… updated Nov 1, 2023
2 tasks
1
Code refactoring
#429 opened Sep 5, 2023 by tosemml Loading… updated Sep 7, 2023
2 tasks
2
Orca Harness.
#178 opened Nov 22, 2019 by muammar Loading… updated Aug 30, 2023
1 of 2 tasks
41
pydantic v2 api
#425 opened Aug 13, 2023 by loriab Loading… updated Aug 23, 2023
2 tasks
2
gamess memory changes
#421 opened Aug 8, 2023 by loriab Loading… updated Aug 8, 2023
2 tasks
7
nwchem: collect scf dipole
#413 opened Jul 31, 2023 by loriab Loading… updated Aug 6, 2023
2 tasks
1
RDK props
#398 opened Feb 23, 2023 by dr-marsmm Loading… updated Feb 23, 2023
2 tasks done
1
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… updated Jun 23, 2022
2 tasks done
7
Get compute program from InputSpecification instead of keywords for b…
#303 opened May 19, 2021 by coltonbh • Draft updated Jun 14, 2022
1
2
GAMESS EFP Support
#256 opened Jun 27, 2020 by zachglick Loading… updated Jun 30, 2020
2 tasks done
11
efp: start pylibefp interface
#144 opened Aug 28, 2019 by loriab Loading… updated Sep 4, 2019
1 task
6
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