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256 commits

Author SHA1 Message Date
Markus Kowalewski 432ddab26f
openmolcas: 22.02 -> 22.06 2022-06-17 13:49:13 +02:00
Robert Scott 3b6bc4b69c treewide: set sourceProvenance for packages containing downloaded jars 
these are the easily identifiable cases and will not be comprehensive
 2022-06-04 19:47:57 +01:00
Rick van Schijndel 37c633f7ae treewide: pkgs/applications: mark broken for darwin 2022-05-29 10:56:04 +02:00
Sergei Trofimovich ff22bc1ff6 chemtool: add -fcommon workaround 
Workaround build failure on -fno-common toolchains like upstream
gcc-10. Otherwise build fails as:

    ld: inout.o:/build/chemtool-1.6.14/ct1.h:279: multiple definition of
      `outtype'; draw.o:/build/chemtool-1.6.14/ct1.h:279: first defined here
 2022-05-13 21:30:28 +01:00
markuskowa 78075c4443
Merge pull request #172868 from markuskowa/upd-molcas 
openmolcas: 21.10 -> 22.02
 2022-05-13 18:07:39 +02:00
Markus Kowalewski 45083c5d1d
openmolcas: 21.10 -> 22.02 
* make MPI optional instead of default
* allow optional MKL build/switch wrapped BLAS interface
 2022-05-13 17:06:11 +02:00
Markus Kowalewski 1e2065983e
octopus: 11.3 -> 11.4 2022-05-11 14:01:02 +02:00
Markus Kowalewski 5fd7f4ef82
molden: unbreak build, make compatible with gcc-10 2022-05-10 17:01:35 +02:00
Markus Kowalewski de869f039d
siesta: fix hardcoded path to rm 2022-05-10 12:53:22 +02:00
Artturi 6d007b2ce4
Merge pull request #172250 from Artturin/ridofnulls 
remove some useless null asserts
 2022-05-10 04:24:31 +03:00
Artturin 5007ea281d gwyddion: remove useless nulls 2022-05-10 00:56:23 +03:00
Markus Kowalewski a5e2f0f410
siesta: fix build for gcc/gfortran-10/11 2022-05-09 14:31:16 +02:00
R. Ryantm 1f032adb49 jmol: 14.32.39 -> 14.32.45 2022-04-04 22:28:33 +00:00
7c6f434c 1dfd957336
Merge pull request #165570 from r-ryantm/auto-update/jmol 
jmol: 14.32.33 -> 14.32.39
 2022-03-28 07:52:03 +00:00
R. Ryantm a7f7b6977f marvin: 22.7.0 -> 22.8.0 2022-03-24 10:35:36 +00:00
R. Ryantm a4bf7fed59 jmol: 14.32.33 -> 14.32.39 2022-03-24 06:38:50 +00:00
R. Ryantm 6d61669d69 jmol: 14.32.30 -> 14.32.33 2022-03-13 16:20:57 +00:00
R. Ryantm e0c3da7946 jmol: 14.32.28 -> 14.32.30 2022-03-08 16:34:40 +00:00
R. Ryantm f3288c60f0 marvin: 22.3.0 -> 22.7.0 2022-03-06 07:45:27 +00:00
R. Ryantm f5258a7d12 jmol: 14.32.24 -> 14.32.28 2022-03-03 23:44:55 +00:00
Felix Buehler 1573dbdcd0 treewide: fix versions starting with 'v' 2022-02-28 13:05:18 +01:00
K900 cb2cfba6f7 treewide: switch all desktop file generators to new API 
Notably:
- remove explicit arguments that match the defaults
- convert everything to the right Nix types
 2022-02-25 13:40:38 -08:00
R. Ryantm 1b8518cadd jmol: 14.32.21 -> 14.32.24 2022-02-24 08:42:12 +00:00
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