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AgeCommit message (Expand)AuthorFilesLines
2024-05-15cp2k: remove dev inputs from dependeciesMarkus Kowalewski2-4/+50
2024-05-12Merge pull request #308430 from r-ryantm/auto-update/jmolMauricio Collares1-2/+2
2024-05-10octopus: 14.0 -> 14.1R. Ryantm1-2/+2
2024-05-10jmol: 16.1.63 -> 16.2.15R. Ryantm1-2/+2
2024-05-01Merge branch 'master' into staging-nextK9001-10/+52
2024-05-01pymol: remove no longer needed `disableHardening`samlich1-1/+0
2024-05-01pymol: add natsukium as maintainernatsukium1-1/+1
2024-05-01pymol: enable testsnatsukium1-0/+36
2024-04-27treewide: wrapGAppsHook → wrapGAppsHook3Jan Tojnar1-2/+2
2024-04-20pymol: modernizenatsukium1-6/+13
2024-04-20pymol: 2.5.0 -> 3.0.0natsukium1-2/+2
2024-03-30Merge pull request #299989 from markuskowa/upd-octopusmarkuskowa1-28/+16
2024-03-29octopus: 13.0 -> 14.0, switch to cmakeMarkus Kowalewski1-28/+16
2024-03-28Merge pull request #296812 from aaronjheng/gwyddionWeijia Wang1-8/+0
2024-03-19treewide: add meta.mainProgram to packages with a single binarystuebinm10-0/+10
2024-03-18gwyddion: remove broken python supportAaron Jheng1-8/+0
2024-03-09treewide: fix sourceRoot for fetchgit-based srcYueh-Shun Li1-4/+4
2024-03-08jmol: 16.1.53 -> 16.1.63R. Ryantm1-2/+2
2024-02-20Merge pull request #288514 from sheepforce/avogadro2markuskowa1-3/+3
2024-02-20openmolcas: 23.10 -> 24.02Phillip Seeber2-45/+4
2024-02-15openmolcas: bump boost versionWeijia Wang1-3/+3
2024-02-14avogadro2: 1.98.1 -> 1.99.0Phillip Seeber1-3/+3
2024-02-07jmol: 16.1.51 -> 16.1.53R. Ryantm1-2/+2
2024-01-30Merge pull request #284940 from r-ryantm/auto-update/mopacmarkuskowa1-2/+2
2024-01-30octopus: add mpi and libvdwxc supportPhillip Seeber1-7/+41
2024-01-30mopac: 22.1.0 -> 22.1.1R. Ryantm1-2/+2
2024-01-28jmol: 16.1.49 -> 16.1.51R. Ryantm1-2/+2
2024-01-25Merge master into staging-nextgithub-actions[bot]1-4/+4
2024-01-25octopus: fixup build by adding `which`Vladimír Čunát1-1/+2
2024-01-25marvin: pin openjdk17Weijia Wang1-2/+2
2024-01-25marvin: 23.12.0 -> 23.17.0R. Ryantm1-2/+2
2024-01-23jmol: 16.1.47 -> 16.1.49R. Ryantm1-2/+2
2024-01-22Merge pull request #282890 from sheepforce/molcas-fixmarkuskowa2-0/+40
2024-01-22openmolcas: fix pyparsing >= 3.11 compatibilityPhillip Seeber2-0/+40
2024-01-20Merge pull request #278851 from r-ryantm/auto-update/gwyddionWeijia Wang1-2/+2
2024-01-19molden: disable parallel buildingPhillip Seeber1-1/+1
2024-01-10python311Packages.pyqt5-sip: rename from pyqt5_sipFelix Buehler1-1/+1
2024-01-09cp2k: 2023.2 -> 2024.1Phillip Seeber1-2/+3
2024-01-09cp2k: fix CUDA supportMarkus Kowalewski1-10/+17
2024-01-05gwyddion: 2.64 -> 2.65R. Ryantm1-2/+2
2024-01-04wxmacmolplt: 7.7.2 -> 7.7.3R. Ryantm1-2/+2
2023-12-25Revert "gwyddion: mark as broken"Doron Behar1-1/+2
2023-12-18avogadro2: 1.97.0 -> 1.98.1Phillip Seeber1-4/+4
2023-12-17jmol: 16.1.45 -> 16.1.47R. Ryantm1-2/+2
2023-12-10gwyddion: mark as brokenAaron Jheng1-2/+1
2023-12-04quantum-espresso: 6.6 -> 7.2Phillip Seeber1-13/+91
2023-11-22jmol: 16.1.43 -> 16.1.45R. Ryantm1-2/+2
2023-11-14Merge master into staging-nextgithub-actions[bot]1-2/+9
2023-11-14treewide: make 'gpuBackend' use 'config.(cuda|rocm)Support'Madoura1-2/+9
2023-11-07Merge master into staging-nextgithub-actions[bot]1-2/+2
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