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139 commits

Author SHA1 Message Date
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