227 Commits

Author	SHA1	Message	Date
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
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