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2023-11-06Merge pull request #265514 from xworld21/treewide-texlive-with-packagesDmitry Kalinkin1-2/+2
2023-11-05nwchem: 7.2.1 -> 7.2.2Markus Kowalewski1-2/+2
2023-11-05openmolcas: replace texlive.combined.scheme-minimal with texliveMinimalVincenzo Mantova1-2/+2
2023-11-04gwyddion: 2.63 -> 2.64R. Ryantm1-2/+2
2023-10-28Merge pull request #263844 from r-ryantm/auto-update/jmolmarkuskowa1-2/+2
2023-10-27jmol: 16.1.41 -> 16.1.43R. Ryantm1-2/+2
2023-10-27cp2k: allow fortran argument mismatchesPhillip Seeber1-1/+2
2023-10-19Merge master into staging-nextgithub-actions[bot]1-3/+3
2023-10-19openmolcas: 23.06 -> 23.10Phillip Seeber1-3/+3
2023-10-13Merge master into staging-nextgithub-actions[bot]1-2/+2
2023-10-13Merge pull request #257390 from r-ryantm/auto-update/gwyddionWeijia Wang1-2/+2
2023-10-13Merge master into staging-nextgithub-actions[bot]1-2/+2
2023-10-13Merge pull request #260341 from r-ryantm/auto-update/marvinWeijia Wang1-2/+2
2023-10-13marvin: sha256 -> hashWeijia Wang1-1/+1
2023-10-11Merge master into staging-nextgithub-actions[bot]1-2/+5
2023-10-11Merge pull request #260254 from markuskowa/upd-nwchemmarkuskowa1-2/+5
2023-10-11marvin: 23.4.0 -> 23.12.0R. Ryantm1-2/+2
2023-10-10Merge remote-tracking branch 'origin/master' into staging-nextFabián Heredia Montiel1-7/+9
2023-10-10nwchem: 7.2.0 -> 7.2.1Markus Kowalewski1-2/+5
2023-10-09rocm-related: fixup for ROCm 5.7.0Madoura1-7/+9
2023-10-09Merge master into staging-nextgithub-actions[bot]1-13/+85
2023-10-09cp2k: enable GPU offloading, sirius planewaves and optimisationsPhillip Seeber1-13/+85
2023-10-06Merge pull request #259253 from Artturin/pyfixes1Artturi1-0/+4
2023-10-06apbs: fix py311 buildArtturin1-0/+4
2023-10-05wxmacmolplt: fix linkingPhillip Seeber1-0/+2
2023-10-03openmolcas: use getDev to pickup libxc includesMarkus Kowalewski1-1/+1
2023-10-02Merge pull request #258211 from markuskowa/fix-nwchemmarkuskowa1-2/+1
2023-10-02Merge pull request #258190 from markuskowa/fix-cp2kmarkuskowa1-0/+1
2023-10-02cp2k: fix libxc includes (use getDev)Markus Kowalewski1-1/+1
2023-10-02Merge pull request #258501 from r-ryantm/auto-update/jmolMauricio Collares1-2/+2
2023-10-02jmol: 16.1.39 -> 16.1.41R. Ryantm1-2/+2
2023-09-30cp2k: fix libxsmm includes (use getDev)Markus Kowalewski1-1/+1
2023-09-30nwchem: remove test jobs from outputMarkus Kowalewski1-2/+1
2023-09-30c2pk: remove unit tests from outputMarkus Kowalewski1-0/+1
2023-09-28Merge pull request #257718 from markuskowa/upd-mopacmarkuskowa1-2/+2
2023-09-27mopac: 22.0.6 -> 22.1.0Markus Kowalewski1-2/+2
2023-09-26gwyddion: 2.61 -> 2.63R. Ryantm1-2/+2
2023-09-19jmol: 16.1.35 -> 16.1.39R. Ryantm1-2/+2
2023-09-13treewide: vendorSha256 → vendorHashFabián Heredia Montiel1-1/+1
2023-09-04avogadro: removeajs1241-30/+0
2023-08-31jmol: 16.1.33 -> 16.1.35R. Ryantm1-2/+2
2023-08-26Merge pull request #246867 from markuskowa/add-mpi-hookmarkuskowa2-10/+14
2023-08-23ergoscf: 3.8 -> 3.8.2Markus Kowalewski1-2/+2
2023-08-22nwchem: use mpiCheckPhaseHookMarkus Kowalewski1-5/+5
2023-08-22cp2k: use mpiCheckPhaseHookMarkus Kowalewski1-5/+9
2023-08-14jmol: 16.1.13 -> 16.1.33R. Ryantm1-2/+2
2023-08-04Merge pull request #246983 from sheepforce/molcas-qcmaquismarkuskowa2-12/+108
2023-08-03treewide: noop: refer to `src.name` or similar in `sourceRoot` where appropri...Jan Malakhovski1-1/+1
2023-08-03openmolcas: enable dmrg and nevpt2 supportPhillip Seeber2-12/+108
2023-07-31cp2k: 2023.1 -> 2023.2Phillip Seeber1-2/+2
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