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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
2023-07-12ergoscf: disable fortify3 hardening flagTheodore Ni1-0/+6
2023-07-06octopus: 12.2 -> 13.0Markus Kowalewski markus.kowalewski@fysik.su.se1-2/+2
2023-07-04autodock-vina: 1.2.3 -> 1.2.5R. Ryantm1-2/+2
2023-07-02Merge pull request #232469 from natsukium/autodock-vina/initMartin Weinelt2-0/+113
2023-06-19openmolcas: fix hashMarkus Kowalewski1-1/+1
2023-06-17openmolcas: 23.02 -> 23.06Markus Kowalewski1-3/+3
2023-06-09jmol: 16.1.9 -> 16.1.13R. Ryantm1-2/+2
2023-05-28autodock-vina: init at 1.2.3natsukium2-0/+113
2023-05-24Merge pull request #192219 from r-ryantm/auto-update/marvinWeijia Wang1-2/+2
2023-05-23apbs: init at 3.4.1 (#230644)OTABI Tomoya1-0/+101
2023-05-12wxmacmolplt: fix typoMarkus Kowalewski1-1/+1
2023-05-09Merge pull request #230753 from fetsorn/typosWeijia Wang1-1/+1
2023-05-09siesta: fix typosfetsorn1-1/+1
2023-05-08nwchem: enable new features (dftd3, libxc, plumed)Markus Kowalewski1-7/+31
2023-05-05nwchem: 7.0.2 -> 7.2.0Markus Kowalewski1-14/+10
2023-04-23octopus: 12.1 -> 12.2Markus Kowalewski1-2/+2
2023-04-17jmol: 16.1.3 -> 16.1.9natsukium1-2/+2
2023-04-01pymol: remove broken mark for darwinnatsukium1-1/+0
2023-03-21marvin: 22.13.0 -> 23.4.0R. Ryantm1-2/+2
2023-03-17openmolcas: 22.10 -> 23.02Markus Kowalewski2-29/+3
2023-03-16cp2k: enable plumed pluginPhillip Seeber1-3/+9
2023-02-22treewide: move NIX_CFLAGS_COMPILE to the env attrsetArtturin3-3/+3
2023-02-14jmol: 14.32.83 -> 16.1.3R. Ryantm1-2/+2
2023-02-07Merge branch 'master' into staging-nextVladimír Čunát1-0/+194
2023-02-07nwchem: init at 7.0.2Phillip Seeber1-0/+194
2023-02-07Merge master into staging-nextgithub-actions[bot]2-0/+84
2023-02-06Merge pull request #214931 from sheepforce/wxmacmolpltmarkuskowa1-0/+41
2023-02-06mopac: init at 22.0.6Phillip Seeber1-0/+43
2023-02-06wxmacmolplt: init at 7.7.2Phillip Seeber1-0/+41
2023-02-02Merge master into staging-nextgithub-actions[bot]1-2/+2
2023-01-31treewide: Rename libyamlcpp* to yaml-cpp*OPNA26081-2/+2
2023-01-30octopus: use lib.getXArtturin1-4/+4
2023-01-14cp2k: 2022.2 -> 2023.1R. Ryantm1-2/+2
2023-01-10jmol: 14.32.76 -> 14.32.83R. Ryantm1-2/+2
2022-12-13treewide: mark packages broken that never built on PLATFORMRick van Schijndel1-0/+2
2022-11-15Merge pull request #201383 from yurket/d-seams_zhf_fixSergei Trofimovich1-1/+8
2022-11-15d-seams: fix failing buildsyurket1-1/+8
2022-11-14element: mark as broken on darwinAaron Jheng1-1/+2
2022-11-03octopus: add arpack ILP64 checkMarkus Kowalewski1-0/+1
2022-11-01element: 1.0.0 -> 1.0.1R. Ryantm1-3/+3
2022-10-24Merge pull request #197390 from markuskowa/upd-openmolcasmarkuskowa1-3/+3
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