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233 commits

Author SHA1 Message Date
Mario Rodas 94723d21f9
Merge pull request #159540 from r-ryantm/auto-update/marvin 
marvin: 21.20.0 -> 22.3.0
 2022-02-19 15:59:08 -05:00
Sandro 5c5a8df724
Merge pull request #156420 from azuwis/transfig 2022-02-16 00:49:28 +01:00
Zhong Jianxin 507b23f0d1 chemtool: Set platforms to linux 2022-02-15 10:49:51 +08:00
R. Ryantm 099fefbceb jmol: 14.32.6 -> 14.32.21 2022-02-15 02:42:04 +00:00
R. Ryantm 983beb2b8b marvin: 21.20.0 -> 22.3.0 2022-02-12 12:52:40 +00:00
Markus Kowalewski bb6bc8b315
molden: fix download URL 2022-01-20 15:47:46 +01:00
Phillip Seeber afdfec504f cp2k: 8.2.0 -> 9.1.0 2022-01-10 13:54:46 +01:00
R. Ryantm edceb1ed24 jmol: 14.32.2 -> 14.32.6 2021-12-30 20:51:37 +00:00
R. Ryantm c89a5a2e6a marvin: 21.18.0 -> 21.20.0 2021-12-25 18:03:44 +00:00
Ryan Mulligan 9e570d0034
Merge pull request #150031 from r-ryantm/auto-update/jmol 
jmol: 14.31.49 -> 14.32.2
 2021-12-11 16:23:05 -08:00
Jörg Thalheim 453b06c677
Merge pull request #150121 from markuskowa/fix-cp2k 
cp2k: make elpa optional
 2021-12-11 14:04:41 +00:00
Jörg Thalheim 953bdd43bf
Merge pull request #150124 from r-ryantm/auto-update/gwyddion 
gwyddion: 2.59 -> 2.60
 2021-12-11 13:31:59 +00:00
R. Ryantm 7bbf6a048b gwyddion: 2.59 -> 2.60 2021-12-10 20:19:55 +00:00
Markus Kowalewski 6d1f54dc5d
cp2k: make elpa optional 2021-12-10 20:56:21 +01:00
R. Ryantm a1fa86e691 jmol: 14.31.49 -> 14.32.2 2021-12-10 10:13:57 +00:00
R. Ryantm 806d3e25cd marvin: 21.9.0 -> 21.18.0 2021-12-09 19:20:04 +00:00
Markus Kowalewski 53f32adc65 cp2k: build with elpa 2021-12-02 17:22:41 +01:00
Markus Kowalewski 8fb36866b8
octopus: 11.2 -> 11.3 2021-11-28 00:04:47 +01:00
markuskowa db93862a2c
Merge pull request #145614 from sheepforce/openmolcas 
openmolcas: 21.06 -> 21.10
 2021-11-12 13:26:38 +01:00
Phillip Seeber c810f7befc openmolcas: 20.06 -> 20.10 2021-11-12 11:52:30 +01:00
Phillip Seeber ca7dd700e5 octopus: 10.5 -> 11.2 2021-11-12 11:47:59 +01:00
Felix Buehler b52ab3b712 pkgs/applications: rename name to pname&version part 2 2021-11-07 14:53:06 +01:00
markuskowa 14ab975a71
Merge pull request #140975 from sheepforce/avogadro2-updates 
avogadro2: 1.94.0 -> 1.95.1
 2021-10-08 22:02:11 +02:00
Phillip Seeber aa02e7f828 avogadro2: initialise a translation repo 2021-10-08 14:43:13 +02:00
Phillip Seeber 181689dfea avogadro2: 1.94.0 -> 1.95.1 2021-10-08 14:26:19 +02:00
Bruno Bzeznik fe36d93cea siesta: 4.1-b3 -> 4.1.5 2021-10-05 22:46:40 +02:00
github-actions[bot] 2ad7b248e6
Merge staging-next into staging 2021-09-17 00:02:15 +00:00
Robert Scott c1dac4490e
Merge pull request #138061 from Stunkymonkey/switch-fetchFromGitLab 
quantum-espresso,postgresql11Packages.pg_ed25519: switch to fetchFromGitlab
 2021-09-16 23:53:23 +01:00
github-actions[bot] 85bd312fb6
Merge staging-next into staging 2021-09-16 12:02:04 +00:00
Markus Kowalewski bd69f3d627
octopus: add CPU optimization flags 2021-09-16 12:53:47 +02:00
Felix Buehler 64bac8e874 quantum-espresso: switch to fetchFromGitLab 2021-09-15 23:13:57 +02:00
Markus Kowalewski d5c38a0d5c
siesta: move gfortran to nativeBuildInputs 2021-09-03 13:33:31 +02:00
Markus Kowalewski 9eb814fd96
quantum-espresso: move gfortran to nativeBuildInputs 2021-09-03 13:33:31 +02:00
Markus Kowalewski eecadd3f3b
openmolcas: move gfortran to nativeBuildInputs 2021-09-03 13:33:31 +02:00
Vladimir Serov 8992ae0cff
pymol: 2.3.0 -> 2.5.0 2021-08-19 10:16:38 +03:00
R. RyanTM 72a522e795 jmol: 14.31.46 -> 14.31.49 2021-08-09 07:27:37 +00:00
Sandro 93ead26f57
Merge pull request #130359 from sheepforce/avogadro2 2021-08-08 13:07:33 +02:00
Markus Kowalewski d26039d43b
openmolcas: 21.02 -> 21.06 2021-08-05 13:18:28 +02:00
Markus Kowalewski 7d3b20253f
ergoscf: init at 3.8 2021-08-04 00:29:52 +02:00
Phillip Seeber 9504a98c32 avogadro2: init at 1.94.0 
avogadro2: code-review suggestions


avogadro2: review comments
 2021-07-27 18:43:15 +02:00
Frederik Rietdijk 62370fb59a Merge remote-tracking branch 'upstream/master' into staging-next 2021-07-26 09:19:44 +02:00
R. RyanTM 4e5b3b49e4 jmol: 14.31.44 -> 14.31.46 2021-07-24 09:22:42 +00:00
github-actions[bot] 5779c9a1dd
Merge staging-next into staging 2021-07-12 18:01:40 +00:00
markuskowa cd55326158
Merge pull request #129662 from sheepforce/cp2k 
CP2K: init at 8.1.0
 2021-07-12 19:28:33 +02:00
Markus Kowalewski 77be900d67
octopus: cleanup derivation 2021-07-12 14:15:05 +02:00
Markus Kowalewski 0a1167fd0b
octopus: 10.3 -> 10.5 2021-07-12 13:31:28 +02:00
Phillip Seeber e503e43a03 cp2k: init at 8.2.0 
cp2k: cleanup/formatting


cp2k: change license


cp2k: remove comment
 2021-07-09 11:27:35 +02:00
Sandro 43b68c4bca dkh: init at 1.2 
Apply suggestions from code review
 2021-07-09 10:40:51 +02:00
R. RyanTM 0e2aad0d3f jmol: 14.31.42 -> 14.31.44 2021-07-04 22:17:25 +00:00
R. RyanTM f32e760b64 gwyddion: 2.58 -> 2.59 2021-07-03 11:56:51 +00:00