253 Commits

Author	SHA1	Message	Date
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
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