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199 commits

Author SHA1 Message Date
Markus Kowalewski 14caa4b2bf
octopus: 10.0 -> 10.3 2021-01-09 16:32:49 +01:00
Markus Kowalewski 0961d5b998
octopus: update licenses 2021-01-09 16:32:49 +01:00
Frederik Rietdijk b20838eb4a Merge staging-next into staging 2021-01-04 20:51:32 +01:00
markuskowa d480c86858
Merge pull request #107223 from markuskowa/upd-qe 
quantum-espresso: 6.5 -> 6.6
 2021-01-04 14:33:37 +01:00
Ben Siraphob 3ae5e6ce03 treewide: remove enableParallelBuilding = true if using cmake 2021-01-03 18:37:40 +07:00
Markus Kowalewski 1ba79ed57f
openmolcas: set platform to x86-64-linux 
This is the main development platforms. Others are not
officially supported.
 2020-12-26 16:58:58 +01:00
Markus Kowalewski c3fadb95f4
openmolcas: fix fallout from #83888 
Removed non-functional lines.
Openmolcas does not build with the blas/lapack switching mechanism
 2020-12-26 01:55:46 +01:00
Markus Kowalewski 7139a58f50
quantum-espresso: 6.5 -> 6.6 2020-12-19 21:14:40 +01:00
Markus Kowalewski e90cff90f1
openmolcas: fix hash 2020-11-30 23:05:14 +01:00
R. RyanTM e5f757954a jmol: 14.31.17 -> 14.31.18 2020-11-28 06:51:19 +00:00
Timo Kaufmann e04721b289
Merge pull request #104083 from timokau/sage-maintainers-team 
maintainers: create sage team
 2020-11-19 19:20:49 +01:00
R. RyanTM 5a4772e260 marvin: 20.19.0 -> 20.20.0 2020-11-18 21:03:39 +00:00
Timo Kaufmann ff8338343b maintainers: create sage team 
Maintaining all the packages whose updates might break some aspect of
sage.

For reference:
https://github.com/NixOS/nixpkgs/pull/103810#issuecomment-727536510
 2020-11-18 21:27:37 +01:00
R. RyanTM dd8591d752 jmol: 14.31.14 -> 14.31.17 2020-11-13 22:05:46 +00:00
Ryan Mulligan 4ee1f7bc2c
Merge pull request #102582 from r-ryantm/auto-update/marvin 
marvin: 20.17.0 -> 20.19.0
 2020-11-03 14:56:38 -08:00
R. RyanTM aea6594c69 marvin: 20.17.0 -> 20.19.0 2020-11-03 04:38:29 +00:00
R. RyanTM 3d40283367 jmol: 14.31.3 -> 14.31.14 2020-11-02 12:07:07 +00:00
Markus Kowalewski 2eee4e4eac
openmolcas: 19.11 -> 20.10 2020-10-19 14:13:08 +02:00
Markus Kowalewski 8b02ff6b8e
openmolcas: fix build w.r.t. openblas 
Fall out from switching openblas over to multiple outputs:
https://github.com/NixOS/nixpkgs/pull/98337
 2020-10-19 14:00:48 +02:00
R. RyanTM 0765b507f9 jmol: 14.31.2 -> 14.31.3 2020-09-23 23:36:41 -07:00
R. RyanTM ee4c871ecd marvin: 20.16.0 -> 20.17.0 2020-08-26 12:52:34 +00:00
Rohit Goswami 620f9049ae
d-seams: init at 1.0.1 2020-08-15 19:36:04 +00:00
Ryan Mulligan ea39525ae7
Merge pull request #94779 from r-ryantm/auto-update/marvin 
marvin: 20.15.0 -> 20.16.0
 2020-08-09 12:45:42 -07:00
Markus Kowalewski 6c2f1e7f6b
octopus: 9.2 -> 10.0 2020-08-07 12:53:54 +02:00
R. RyanTM 4e6f70eaf8 marvin: 20.15.0 -> 20.16.0 2020-08-06 10:10:49 +00:00
Timo Kaufmann 9aab32b51c
Merge pull request #92796 from r-ryantm/auto-update/jmol 
jmol: 14.31.0 -> 14.31.2
 2020-07-09 18:43:50 +02:00
R. RyanTM 46e8ec7927 jmol: 14.31.0 -> 14.31.2 2020-07-09 14:44:34 +00:00
R. RyanTM 02fe1ec6ec gwyddion: 2.55 -> 2.56 2020-07-07 10:11:50 -07:00
R. RyanTM c0ebe721a9 marvin: 20.13.0 -> 20.15.0 2020-07-05 15:06:16 +00:00
Ryan Mulligan d456800b17
Merge pull request #90045 from r-ryantm/auto-update/marvin 
marvin: 20.12.0 -> 20.13.0
 2020-06-10 06:01:10 -07:00
R. RyanTM 0f890be404 marvin: 20.12.0 -> 20.13.0 2020-06-10 12:01:26 +00:00
R. RyanTM c04e2c41ca jmol: 14.30.2 -> 14.31.0 2020-06-10 03:50:47 +00:00
Markus Kowalewski 5dbe275aac
molden: 6.2 -> 6.3 2020-06-06 23:41:01 +02:00
R. RyanTM f4e01832ed marvin: 20.10.0 -> 20.12.0 2020-05-27 12:11:37 -07:00
R. RyanTM bdcefc1053 marvin: 20.9.0 -> 20.10.0 2020-05-06 23:16:23 -07:00
Matthew Bauer ff2f2644f8 blas,lapack: use isILP64 instead of is64bit 
This is a better name since we have multiple 64-bit things that could
be referred to.

LP64  : integer=32, long=64, pointer=64
ILP64 : integer=64, long=64, pointer=64
 2020-04-20 16:02:43 -05:00
Matthew Bauer 1c8aba8334 treewide: use blas and lapack 
This makes packages use lapack and blas, which can wrap different
BLAS/LAPACK implementations.

treewide: cleanup from blas/lapack changes

A few issues in the original treewide:

- can’t assume blas64 is a bool
- unused commented code
 2020-04-17 16:24:09 -05:00
Michael Reilly 84cf00f980
treewide: Per RFC45, remove all unquoted URLs 2020-04-10 17:54:53 +01:00
Constantine Glen Evans cacbbe92bf
gwyddion: add darwin support 
Gwyddion will build on Darwin, but gnome2.gtkglext is broken there,
and so I am disabling it as an optional dependency here when building
on Darwin.
 2020-04-01 17:50:36 -07:00
R. RyanTM 1d349b8512 marvin: 20.6.0 -> 20.9.0 2020-03-30 04:02:45 +00:00
Constantine Glen Evans 59fbc7acba gwyddion: 2.48 -> 2.55 (and add options) 
Gwyddion has a large number of optional dependencies. In this update,
those dependencies have been added with options set mostly to true,
and an option (default false) for working Python 2.7 support in the
program and in Python has been added. I have also added myself as a
maintainer as no maintainer is currently set.
 2020-03-27 10:56:00 -07:00
markuskowa dbb9fab27f
Merge pull request #81604 from markuskowa/upd-octopus 
octopus: 9.1 -> 9.2
 2020-03-03 12:45:16 +01:00
markuskowa 4822d61252
Merge pull request #80977 from r-ryantm/auto-update/quantum-espresso 
quantum-espresso: 6.4.1 -> 6.5
 2020-03-03 11:09:30 +01:00
Markus Kowalewski eebd6fe75a
octopus: 9.1 -> 9.2 2020-03-03 10:54:23 +01:00
Brenton Horne b07eb54048 marvin: 20.4.0 -> 20.6.0 2020-03-02 21:50:25 +01:00
R. RyanTM 56d58ecb24 quantum-espresso: 6.4.1 -> 6.5 2020-02-24 19:40:14 +00:00
Brenton Horne 567be48707 marvin: 20.3.0 -> 20.4.0 2020-02-10 19:55:13 +01:00
R. RyanTM 20f22f681f marvin: 19.27.0 -> 20.3.0 2020-02-08 19:34:35 +00:00
R. RyanTM 097737b5a4 jmol: 14.30.1 -> 14.30.2 2020-02-01 03:50:56 +00:00
samlich 3376628557
pymol: cleanup 2020-01-25 19:58:36 +00:00
samlich 77317774ce
pymol: link desktop icon 2020-01-24 19:51:08 +00:00
samlich 3638755ff3
pymol: add samlich as maintainer 2020-01-24 19:49:38 +00:00
samlich 97410b59f3
pymol: 2.1.0 -> 2.3.0 2020-01-24 19:42:59 +00:00
Markus Kowalewski a74b248f06
openmolcas: 18.09 -> 19.11 2020-01-07 15:36:59 +01:00
markuskowa b06114f078
Merge pull request #76311 from r-ryantm/auto-update/marvin 
marvin: 19.23.0 -> 19.27.0
 2020-01-04 12:24:48 +01:00
Markus Kowalewski 63d62699e0
marvin: 19.25.0 -> 19.27.0 2019-12-25 15:11:16 +01:00
R. RyanTM cf6d80a89d marvin: 19.23.0 -> 19.25.0 2019-12-23 13:15:32 -08:00
R. RyanTM 398f11945e jmol: 14.30.0 -> 14.30.1 2019-12-23 09:16:44 -08:00
markuskowa 444256039c
Merge pull request #75245 from r-ryantm/auto-update/jmol 
jmol: 14.29.55 -> 14.30.0
 2019-12-08 14:19:56 +01:00
R. RyanTM b40940e9d6 jmol: 14.29.55 -> 14.30.0 2019-12-08 04:52:52 -08:00
R. RyanTM 8582e5a759 marvin: 19.1.0 -> 19.23.0 2019-12-07 20:41:41 +01:00
Frederik Rietdijk 5f8b0d7d99 Merge staging-next into staging 2019-11-19 14:53:29 +01:00
adisbladis c9d8624ccd
treewide: Get rid of libGLU_combined 2019-11-18 20:10:43 +00:00
c0bw3b 9367367dfd Treewide: fix URL permanent redirects 
Permanent redirects on homepages and/or source URLs
as reported by Repology
 2019-11-16 01:41:23 +01:00
R. RyanTM b3799c5627 jmol: 14.29.54 -> 14.29.55 2019-11-02 00:16:58 -07:00
R. RyanTM dbab6b7994 jmol: 14.29.53 -> 14.29.54 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-10-22 10:06:52 +02:00
Linus Heckemann 5aa4b19946 treewide: mark some broken packages as broken 
Refs:
e675498026
1e9cc5b984
793a2fe1e8
c19cf65261
f6544d618f
 2019-10-08 17:14:26 +02:00
R. RyanTM 0826d695de jmol: 14.29.49 -> 14.29.53 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-09-26 16:35:12 -07:00
volth 7b8fb5c06c treewide: remove redundant quotes 2019-09-08 23:38:31 +00:00
volth 08f68313a4 treewide: remove redundant rec 2019-08-28 11:07:32 +00:00
Vladimír Čunát 2e6bf42a22
Merge branch 'master' into staging-next 
There ver very many conflicts, basically all due to
name -> pname+version.  Fortunately, almost everything was auto-resolved
by kdiff3, and for now I just fixed up a couple evaluation problems,
as verified by the tarball job.  There might be some fallback to these
conflicts, but I believe it should be minimal.

Hydra nixpkgs: ?compare=1538299
 2019-08-24 08:55:37 +02:00
Markus Kowalewski a81bb36249
octopus: 9.0 -> 9.1 
* switch to GitLab download
* cleanup fftw dependence
 2019-08-19 10:24:44 +02:00
volth c814d72b51 treewide: name -> pname 2019-08-17 10:54:38 +00:00
Frederik Rietdijk fe9a3e3e63 Merge staging-next into staging 2019-08-17 09:39:23 +02:00
volth 46420bbaa3 treewide: name -> pname (easy cases) (#66585) 
treewide replacement of

stdenv.mkDerivation rec {
  name = "*-${version}";
  version = "*";

to pname
 2019-08-15 13:41:18 +01:00
Markus Kowalewski 5b0bbcbb6e
molden: 6.1 -> 6.2 2019-08-15 09:35:34 +02:00
R. RyanTM 5bb58479d7 jmol: 14.29.46 -> 14.29.49 (#65951) 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-08-04 22:09:13 +02:00
R. RyanTM 3775ef0acd jmol: 14.29.42 -> 14.29.46 (#63277) 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-06-17 20:56:11 +02:00
volth f3282c8d1e treewide: remove unused variables (#63177) 
* treewide: remove unused variables

* making ofborg happy
 2019-06-16 19:59:05 +00:00
Markus Kowalewski 4df1e91b31
octopus: 8.4 -> 9.0 2019-06-11 13:02:54 +02:00
R. RyanTM df3cdc29be quantum-espresso: 6.4 -> 6.4.1 (#62556) 2019-06-04 19:24:04 +00:00
R. RyanTM e20c69619f jmol: 14.29.40 -> 14.29.42 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-06-01 17:19:25 -07:00
Markus Kowalewski dce18eefd1
molden: 5.9.5 -> 6.1 2019-05-17 13:07:53 +02:00
R. RyanTM 06aa3d6f60 jmol: 14.29.36 -> 14.29.40 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-05-01 11:10:18 +02:00
R. RyanTM c906798997 jmol: 14.29.32 -> 14.29.36 (#59546) 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-04-15 12:02:41 +02:00
markuskowa e2ce5fd7fe
Merge pull request #58860 from r-ryantm/auto-update/quantum-espresso 
quantum-espresso: 6.3 -> 6.4
 2019-04-03 15:42:40 +02:00
Markus Kowalewski c109aaa5cb
quantum-espresso: remove outdated makefile fix 2019-04-03 15:00:17 +02:00
R. RyanTM 882247fc3f quantum-espresso: 6.3 -> 6.4 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/quantum-espresso/versions
 2019-04-02 15:30:36 -07:00
R. RyanTM 5f4e5553bc jmol: 14.29.31 -> 14.29.32 (#58698) 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-04-01 20:12:53 +00:00
Silvan Mosberger aadb1cbe26
Merge pull request #58494 from markuskowa/upd-octopus 
octopus: 8.3 -> 8.4
 2019-03-29 20:43:28 +01:00
Markus Kowalewski 3c19324e2a
octopus: 8.3 -> 8.4 2019-03-28 18:00:41 +01:00
Markus Kowalewski 6ea9c0243b
molden: 5.9.3 -> 5.9.5 2019-03-28 17:39:15 +01:00
Timo Kaufmann dbc771f2e1
Merge pull request #55299 from r-ryantm/auto-update/jmol 
jmol: 14.29.29 -> 14.29.31
 2019-02-06 13:15:46 +01:00
Markus Kowalewski 64e9f2ad65
jmol: remove redundant name attribute 
version and pname are alrady present
 2019-02-06 12:25:25 +01:00
R. RyanTM a1360faba7 jmol: 14.29.29 -> 14.29.31 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2019-02-05 20:33:46 -08:00
markuskowa 9703765556 molden: 5.8.2 -> 5.9.3 (#55044) 2019-02-05 23:57:29 +02:00
Brenton Horne 6be5e679b1 marvin: init at 19.1.0 
Also adding myself (fusion809) as a maintainer.
The marvin Nix file in this commit is largely thanks to @msteen.
 2019-01-15 00:23:38 +10:00
Piotr Bogdan ae7557c4cb avogadro: fix libX11 underlinking 2019-01-04 21:13:57 +00:00
R. RyanTM b26ba90c34 jmol: 14.29.28 -> 14.29.29 (#52275) 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/jmol/versions
 2018-12-16 09:22:07 +01:00
R. RyanTM b8e09ad0b5 octopus: 8.2 -> 8.3 
Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/octopus/versions
 2018-12-14 19:45:56 -08:00