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133 commits

Author SHA1 Message Date
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