Python Package using Conda

Workflow runs for Python Package using Conda

• - fastatomstruct_MACETheory interface

  completed successfully:
  Python Package using Conda#1748:Commit1ca406cpushedbyRagnarB83
  NEW

  Nov 3, 202610m 12s
  More actions for workflow run 1748

• - QMMMTheory: removed chainrule option, linkatom debugging for printl…

  completed successfully:
  Python Package using Conda#1747:Commit3f83049pushedbyRagnarB83
  NEW

  Nov 1, 20264m 41s
  More actions for workflow run 1747

• - WrapTheory: option to skip openmmtheory calculation. This avoids op…

  completed successfully:
  Python Package using Conda#1746:Commit0a0a633pushedbyRagnarB83
  NEW

  Oct 24, 20263m 47s
  More actions for workflow run 1746

• Merge pull request #530 from UpsilonAlpha/xtb-library-pcgrad

  completed successfully:
  Python Package using Conda#1745:Commit9479250pushedbyRagnarB83
  master

  Oct 23, 20265m 19s
  More actions for workflow run 1745

• Merge pull request #529 from UpsilonAlpha/gxtb-pc-refuse

  completed successfully:
  Python Package using Conda#1744:Commitea32f17pushedbyRagnarB83
  master

  Oct 23, 20265m 57s
  More actions for workflow run 1744

• xTBTheory: pointcharge gradient for runmode='library'

  completed successfully:
  Python Package using Conda#1743:Pull request#530openedbyUpsilonAlpha
  UpsilonAlpha:xtb-library-pcgrad

  Oct 23, 20265m 19s
  More actions for workflow run 1743

• Refuse point-charge embedding in gxTBTheory

  completed successfully:
  Python Package using Conda#1742:Pull request#529openedbyUpsilonAlpha
  UpsilonAlpha:gxtb-pc-refuse

  Oct 23, 20267m 12s
  More actions for workflow run 1742

• mace: morefinetuning fixes

  completed successfully:
  Python Package using Conda#1741:Commitf6c7af0pushedbyRagnarB83
  NEW

  Oct 22, 20268m 43s
  More actions for workflow run 1741

• mace finetune: changes

  completed successfully:
  Python Package using Conda#1740:Commitc251290pushedbyRagnarB83
  NEW

  Oct 22, 202616m 50s
  More actions for workflow run 1740

• - macetheory: finetuning method (untested)

  completed successfully:
  Python Package using Conda#1739:Commitdae3e2fpushedbyRagnarB83
  NEW

  Oct 22, 20265m 53s
  More actions for workflow run 1739

• Merge pull request #528 from Carlos-A-Ramos-G/fix-bs-scf-gpu

  completed successfully:
  Python Package using Conda#1738:Commit2c7c056pushedbyRagnarB83
  master

  Oct 21, 20264m 8s
  More actions for workflow run 1738

• PySCFTheory: fix broken-symmetry SCF on GPU

  completed successfully:
  Python Package using Conda#1737:Pull request#528openedbyCarlos-A-Ramos-G
  Carlos-A-Ramos-G:fix-bs-scf-gpu

  Oct 20, 20263m 41s
  More actions for workflow run 1737

• Merge pull request #527 from Carlos-A-Ramos-G/fix-uhf-pointcharge-gra…

  completed successfully:
  Python Package using Conda#1736:Commitef3ff64pushedbyRagnarB83
  master

  Oct 20, 20263m 20s
  More actions for workflow run 1736

• PySCFTheory: use total density for the point-charge gradient of unrestricted SCF

  completed successfully:
  Python Package using Conda#1735:Pull request#527openedbyCarlos-A-Ramos-G
  Carlos-A-Ramos-G:fix-uhf-pointcharge-gradient

  Oct 20, 20264m 7s
  More actions for workflow run 1735

• openmmtheory: some more timings

  completed successfully:
  Python Package using Conda#1734:Commit7304d18pushedbyRagnarB83
  NEW

  Oct 19, 20262m 22s
  More actions for workflow run 1734

• openmmthoery: createmixedsystem, mlLongRange option

  completed successfully:
  Python Package using Conda#1733:Commit1a1e3c3pushedbyRagnarB83
  NEW

  Oct 18, 20264m 21s
  More actions for workflow run 1733

• - packmol interface: for water solvent, now modifying final PDB to ma…

  completed successfully:
  Python Package using Conda#1732:Commit937d80apushedbyRagnarB83
  NEW

  Oct 17, 20263m 59s
  More actions for workflow run 1732

• -mace: various cleanups

  completed successfully:
  Python Package using Conda#1731:Commit2fca686pushedbyRagnarB83
  NEW

  Oct 10, 20263m 30s
  More actions for workflow run 1731

• - block2 interface: changes. restart still not ready

  completed successfully:
  Python Package using Conda#1730:Commit0d869a4pushedbyRagnarB83
  NEW

  Oct 8, 20264m 8s
  More actions for workflow run 1730

• QMMM elstat: bugfixes for dipole correction and rcd.

  completed successfully:
  Python Package using Conda#1729:Commit0a1e22dpushedbyRagnarB83
  NEW

  Oct 7, 20263m 13s
  More actions for workflow run 1729

• Merge branch 'NEW' of https://github.com/RagnarB83/ash into NEW

  completed successfully:
  Python Package using Conda#1728:Commit0c5d284pushedbyRagnarB83
  NEW

  Oct 5, 20263m 29s
  More actions for workflow run 1728

• Merge pull request #522 from danielguion/dlfind-restart

  completed successfully:
  Python Package using Conda#1727:Commitc7e7d3fpushedbyRagnarB83
  NEW

  Sep 24, 20263m 4s
  More actions for workflow run 1727

• Merge pull request #523 from UpsilonAlpha/patch-1

  completed successfully:
  Python Package using Conda#1726:Commitf43c421pushedbyRagnarB83
  master

  Sep 24, 20263m 1s
  More actions for workflow run 1726

• Improved water model error handling

  completed successfully:
  Python Package using Conda#1725:Pull request#523synchronizebyUpsilonAlpha
  UpsilonAlpha:patch-1

  Sep 24, 20262m 37s
  More actions for workflow run 1725

• Improved water model error handling

  failed:
  Python Package using Conda#1724:Pull request#523openedbyUpsilonAlpha
  UpsilonAlpha:patch-1

  Sep 24, 202656s
  More actions for workflow run 1724