207 Commits

Author	SHA1	Message	Date
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
R. RyanTM	3b3f141837	marvin: 21.2.0 -> 21.3.0	2021-03-25 17:58:45 +00:00
R. RyanTM	8ab6893632	jmol: 14.31.34 -> 14.31.35	2021-03-23 11:29:06 +00:00
Sandro	593cc0d5ee	Merge pull request #111224 from r-ryantm/auto-update/gwyddion ... gwyddion: 2.56 -> 2.57	2021-03-21 05:22:26 +01:00
R. RyanTM	29bf7e2b89	jmol: 14.31.32 -> 14.31.34	2021-03-14 01:06:53 -05:00
R. RyanTM	da4b660561	jmol: 14.31.24 -> 14.31.32	2021-03-08 15:48:47 -05:00
Lio李歐	51512d843a	quantum-espresso: enable on darwin	2021-03-03 19:40:47 -08:00
R. RyanTM	4d89f50881	jmol: 14.31.18 -> 14.31.24	2021-02-26 21:10:01 -05:00
R. RyanTM	be145107b3	marvin: 21.1.0 -> 21.2.0	2021-02-10 14:38:25 +00:00
AndersonTorres	7e481eed2d	chemtool: init at 1.6.14	2021-02-03 08:48:32 -03:00
Markus Kowalewski	d23e5ca0b4	openmolcas: fix license	2021-02-01 13:28:51 +01:00
Markus Kowalewski	56bf82e8a1	molden: fix outdated URLs	2021-01-31 18:08:02 +01:00
R. RyanTM	19842bc24d	marvin: 20.21.0 -> 21.1.0	2021-01-30 17:14:01 +00:00
R. RyanTM	efb1662586	gwyddion: 2.56 -> 2.57	2021-01-29 22:49:53 +00:00
Pavol Rusnak	a6ce00c50c	treewide: remove stdenv where not needed	2021-01-25 18:31:47 +01:00
Markus Kowalewski	6dba41fbcb	mpi: use mpi attribute consistently as the default MPI implementations ... Use the attribute mpi to provide a system wide default MPI implementation. The default is openmpi (as before). This now allows for overriding the MPI implentation by using the overlay mechanism. Build all packages with mpich instead of the default openmpi can now be achived like this: self: super: { mpi = super.mpich; } All derivations that have been using "mpi ? null" to provide optional building with MPI have been change in the following way to allow for optional builds with MPI: { ... , mpi , useMpi ? false }	2021-01-23 12:15:13 +01:00