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326 Commits

Author SHA1 Message Date
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
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
Ryan Mulligan
33784b7228
Merge pull request #110086 from r-ryantm/auto-update/marvin 
marvin: 20.20.0 -> 20.21.0
 2021-01-20 23:38:00 -08:00
zowoq
932941b79c treewide: editorconfig fixes 
- remove trailing whitespace
- use spaces for indentation
 2021-01-21 13:29:54 +10:00
R. RyanTM
26dba9209f marvin: 20.20.0 -> 20.21.0 2021-01-20 05:27:37 +00:00
Jonathan Ringer
9bb3fccb5b treewide: pkgs.pkgconfig -> pkgs.pkg-config, move pkgconfig to alias.nix 
continuation of #109595

pkgconfig was aliased in 2018, however, it remained in
all-packages.nix due to its wide usage. This cleans
up the remaining references to pkgs.pkgsconfig and
moves the entry to aliases.nix.

python3Packages.pkgconfig remained unchanged because
it's the canonical name of the upstream package
on pypi.
 2021-01-19 01:16:25 -08:00
Sandro Jäckel
197eace081
avogadro: update maintainers 2021-01-18 00:21:49 +01:00
Ben Siraphob
badf51221d treewide: stdenv.lib -> lib 2021-01-16 17:58:11 +07:00
Profpatsch
4a7f99d55d treewide: with stdenv.lib; in meta -> with lib; 
Part of: https://github.com/NixOS/nixpkgs/issues/108938

meta = with stdenv.lib;

is a widely used pattern. We want to slowly remove
the `stdenv.lib` indirection and encourage people
to use `lib` directly. Thus let’s start with the meta
field.

This used a rewriting script to mostly automatically
replace all occurances of this pattern, and add the
`lib` argument to the package header if it doesn’t
exist yet.

The script in its current form is available at
https://cs.tvl.fyi/depot@2f807d7f141068d2d60676a89213eaa5353ca6e0/-/blob/users/Profpatsch/nixpkgs-rewriter/default.nix
 2021-01-11 10:38:22 +01:00
github-actions[bot]
433c7b069c
Merge master into staging-next 2021-01-10 01:03:35 +00:00
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