Mario Rodas
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94723d21f9
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Merge pull request #159540 from r-ryantm/auto-update/marvin
marvin: 21.20.0 -> 22.3.0
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2022-02-19 15:59:08 -05:00 |
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Sandro
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5c5a8df724
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Merge pull request #156420 from azuwis/transfig
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2022-02-16 00:49:28 +01:00 |
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Zhong Jianxin
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507b23f0d1
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chemtool: Set platforms to linux
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2022-02-15 10:49:51 +08:00 |
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R. Ryantm
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099fefbceb
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jmol: 14.32.6 -> 14.32.21
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2022-02-15 02:42:04 +00:00 |
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R. Ryantm
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983beb2b8b
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marvin: 21.20.0 -> 22.3.0
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2022-02-12 12:52:40 +00:00 |
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Markus Kowalewski
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bb6bc8b315
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molden: fix download URL
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2022-01-20 15:47:46 +01:00 |
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Phillip Seeber
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afdfec504f
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cp2k: 8.2.0 -> 9.1.0
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2022-01-10 13:54:46 +01:00 |
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R. Ryantm
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edceb1ed24
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jmol: 14.32.2 -> 14.32.6
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2021-12-30 20:51:37 +00:00 |
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R. Ryantm
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c89a5a2e6a
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marvin: 21.18.0 -> 21.20.0
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2021-12-25 18:03:44 +00:00 |
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Ryan Mulligan
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9e570d0034
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Merge pull request #150031 from r-ryantm/auto-update/jmol
jmol: 14.31.49 -> 14.32.2
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2021-12-11 16:23:05 -08:00 |
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Jörg Thalheim
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453b06c677
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Merge pull request #150121 from markuskowa/fix-cp2k
cp2k: make elpa optional
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2021-12-11 14:04:41 +00:00 |
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Jörg Thalheim
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953bdd43bf
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Merge pull request #150124 from r-ryantm/auto-update/gwyddion
gwyddion: 2.59 -> 2.60
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2021-12-11 13:31:59 +00:00 |
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R. Ryantm
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7bbf6a048b
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gwyddion: 2.59 -> 2.60
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2021-12-10 20:19:55 +00:00 |
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Markus Kowalewski
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6d1f54dc5d
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cp2k: make elpa optional
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2021-12-10 20:56:21 +01:00 |
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R. Ryantm
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a1fa86e691
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jmol: 14.31.49 -> 14.32.2
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2021-12-10 10:13:57 +00:00 |
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R. Ryantm
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806d3e25cd
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marvin: 21.9.0 -> 21.18.0
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2021-12-09 19:20:04 +00:00 |
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Markus Kowalewski
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53f32adc65
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cp2k: build with elpa
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2021-12-02 17:22:41 +01:00 |
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Markus Kowalewski
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8fb36866b8
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octopus: 11.2 -> 11.3
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2021-11-28 00:04:47 +01:00 |
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markuskowa
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db93862a2c
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Merge pull request #145614 from sheepforce/openmolcas
openmolcas: 21.06 -> 21.10
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2021-11-12 13:26:38 +01:00 |
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Phillip Seeber
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c810f7befc
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openmolcas: 20.06 -> 20.10
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2021-11-12 11:52:30 +01:00 |
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Phillip Seeber
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ca7dd700e5
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octopus: 10.5 -> 11.2
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2021-11-12 11:47:59 +01:00 |
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Felix Buehler
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b52ab3b712
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pkgs/applications: rename name to pname&version part 2
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2021-11-07 14:53:06 +01:00 |
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markuskowa
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14ab975a71
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Merge pull request #140975 from sheepforce/avogadro2-updates
avogadro2: 1.94.0 -> 1.95.1
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2021-10-08 22:02:11 +02:00 |
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Phillip Seeber
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aa02e7f828
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avogadro2: initialise a translation repo
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2021-10-08 14:43:13 +02:00 |
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Phillip Seeber
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181689dfea
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avogadro2: 1.94.0 -> 1.95.1
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2021-10-08 14:26:19 +02:00 |
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Bruno Bzeznik
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fe36d93cea
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siesta: 4.1-b3 -> 4.1.5
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2021-10-05 22:46:40 +02:00 |
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github-actions[bot]
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2ad7b248e6
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Merge staging-next into staging
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2021-09-17 00:02:15 +00:00 |
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Robert Scott
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c1dac4490e
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Merge pull request #138061 from Stunkymonkey/switch-fetchFromGitLab
quantum-espresso,postgresql11Packages.pg_ed25519: switch to fetchFromGitlab
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2021-09-16 23:53:23 +01:00 |
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github-actions[bot]
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85bd312fb6
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Merge staging-next into staging
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2021-09-16 12:02:04 +00:00 |
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Markus Kowalewski
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bd69f3d627
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octopus: add CPU optimization flags
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2021-09-16 12:53:47 +02:00 |
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Felix Buehler
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64bac8e874
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quantum-espresso: switch to fetchFromGitLab
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2021-09-15 23:13:57 +02:00 |
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Markus Kowalewski
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d5c38a0d5c
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siesta: move gfortran to nativeBuildInputs
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2021-09-03 13:33:31 +02:00 |
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Markus Kowalewski
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9eb814fd96
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quantum-espresso: move gfortran to nativeBuildInputs
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2021-09-03 13:33:31 +02:00 |
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Markus Kowalewski
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eecadd3f3b
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openmolcas: move gfortran to nativeBuildInputs
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2021-09-03 13:33:31 +02:00 |
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Vladimir Serov
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8992ae0cff
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pymol: 2.3.0 -> 2.5.0
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2021-08-19 10:16:38 +03:00 |
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R. RyanTM
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72a522e795
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jmol: 14.31.46 -> 14.31.49
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2021-08-09 07:27:37 +00:00 |
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Sandro
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93ead26f57
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Merge pull request #130359 from sheepforce/avogadro2
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2021-08-08 13:07:33 +02:00 |
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Markus Kowalewski
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d26039d43b
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openmolcas: 21.02 -> 21.06
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2021-08-05 13:18:28 +02:00 |
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Markus Kowalewski
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7d3b20253f
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ergoscf: init at 3.8
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2021-08-04 00:29:52 +02:00 |
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Phillip Seeber
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9504a98c32
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avogadro2: init at 1.94.0
avogadro2: code-review suggestions
avogadro2: review comments
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2021-07-27 18:43:15 +02:00 |
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Frederik Rietdijk
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62370fb59a
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Merge remote-tracking branch 'upstream/master' into staging-next
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2021-07-26 09:19:44 +02:00 |
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R. RyanTM
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4e5b3b49e4
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jmol: 14.31.44 -> 14.31.46
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2021-07-24 09:22:42 +00:00 |
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github-actions[bot]
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5779c9a1dd
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Merge staging-next into staging
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2021-07-12 18:01:40 +00:00 |
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markuskowa
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cd55326158
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Merge pull request #129662 from sheepforce/cp2k
CP2K: init at 8.1.0
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2021-07-12 19:28:33 +02:00 |
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Markus Kowalewski
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77be900d67
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octopus: cleanup derivation
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2021-07-12 14:15:05 +02:00 |
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Markus Kowalewski
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0a1167fd0b
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octopus: 10.3 -> 10.5
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2021-07-12 13:31:28 +02:00 |
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Phillip Seeber
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e503e43a03
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cp2k: init at 8.2.0
cp2k: cleanup/formatting
cp2k: change license
cp2k: remove comment
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2021-07-09 11:27:35 +02:00 |
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Sandro
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43b68c4bca
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dkh: init at 1.2
Apply suggestions from code review
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2021-07-09 10:40:51 +02:00 |
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R. RyanTM
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0e2aad0d3f
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jmol: 14.31.42 -> 14.31.44
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2021-07-04 22:17:25 +00:00 |
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R. RyanTM
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f32e760b64
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gwyddion: 2.58 -> 2.59
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2021-07-03 11:56:51 +00:00 |
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