All pull requests

Pull requests

• add Orb universal machine learned force field harness

  #520·jacob-votava opened Aug 17, 2026·2 tasks done·

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  2

• MPQC4 Harness

  #517·EricaCMitchell opened Aug 3, 2026·6 tasks·

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  1

• CCLib harness integration for qchem and orca

  #515·Awallace3 opened Jul 30, 2026Contributor·4 tasks·

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  9

• ChronusQuantum integration.

  #514·tyzhang1993 opened Jul 29, 2026·2 tasks·

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• try sample generation

  #512·loriab opened Jul 23, 2026Collaborator·2 tasks·

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  1

• Add put xml line to molpro input builder.

  #511·cgbriggs99 opened Jul 6, 2026·2 tasks done·

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  1

• QCEngine Windows Unicode Fix

  #508·loriab opened Jun 26, 2026Collaborator·1 of 2 tasks·

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  4

• V50prep

  #506·loriab opened May 23, 2026Collaborator·2 tasks·

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  24

• Add tblite harness

  #502·loriab opened Apr 16, 2026Collaborator·1 of 7 tasks·

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  7

• Implementation of a Gaussian Harness

  #501·taylor-a-barnes opened Apr 10, 2026Contributor·2 tasks·

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  20

• point charges for psi4, nwc, cfour

  #470·loriab opened Jan 27, 2025Collaborator·2 tasks·

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  4

• QCEngine/NWChem interface minor update

  #446·kaka-zuumi opened Apr 10, 2024·2 tasks done·

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  3

• Add Gaussian harness

  #442·QuChem opened Feb 14, 2024·

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  27

• Use Bohr in gcp

  #438·loriab opened Dec 1, 2023Collaborator·2 tasks·

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  1

• gamess efmo

  #437·loriab opened Nov 1, 2023Collaborator·2 tasks·

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  1

• extra inputs and output for psi4

  #436·loriab opened Oct 31, 2023Collaborator·2 tasks·

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  1

• Pydantic2 and MBE procedure

  #432·loriab opened Oct 9, 2023Collaborator·2 tasks·

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  2

• Code refactoring

  #429·tosemml opened Sep 5, 2023·2 tasks·

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  2

• pydantic v2 api

  #425·loriab opened Aug 13, 2023Collaborator·2 tasks·

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  2

• gamess memory changes

  #421·loriab opened Aug 8, 2023Collaborator·2 tasks·

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  7

• nwchem: collect scf dipole

  #413·loriab opened Jul 31, 2023Collaborator·2 tasks·

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  1

• RDK props

  #398·dr-marsmm opened Feb 23, 2023·2 tasks done·

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  1

• Get compute program from InputSpecification instead of keywords for b…

  #303·coltonbh opened May 19, 2021Contributor·

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  1

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• Prevent util.execute from reading output files

  LocalCompute
  #296·anabiman opened Apr 12, 2021Collaborator·2 tasks done·

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  7

• GAMESS EFP Support

  #256·zachglick opened Jun 27, 2020Contributor·2 tasks done·

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  11