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222 commits

Author SHA1 Message Date
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 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
R. RyanTM 517fdc1aea jmol: 14.31.41 -> 14.31.42 2021-06-26 04:00:04 +00:00
R. RyanTM f64fb8bd31 jmol: 14.31.39 -> 14.31.41 2021-06-22 19:47:51 -07:00
Johannes Arnold 0d635e2646 element: init at 1.0.0 2021-06-21 00:20:26 +02:00
github-actions[bot] 6d73490cb4
Merge master into staging-next 2021-05-26 01:11:31 +00:00
R. RyanTM cb70ce62ab marvin: 21.3.0 -> 21.9.0 2021-05-23 02:24:31 +00:00
Michael Raskin d0fd8a029d
Merge pull request #123281 from r-ryantm/auto-update/jmol 
jmol: 14.31.38 -> 14.31.39
 2021-05-21 19:42:56 +00:00
Markus Kowalewski 40f276c07d
openmolcas: 20.10 -> 21.02 2021-05-19 13:44:46 +02:00
R. RyanTM ea5ad2b8e0 gwyddion: 2.57 -> 2.58 2021-05-17 11:49:58 -07:00
R. RyanTM 9682a2a496 jmol: 14.31.38 -> 14.31.39 2021-05-16 19:52:36 +00:00
R. RyanTM 4ff0c782a3 jmol: 14.31.36 -> 14.31.38 2021-05-09 20:32:06 +00:00
R. RyanTM 5b7a76e2a6 jmol: 14.31.35 -> 14.31.36 2021-04-29 12:39:03 +00:00