R. Ryantm
8a60b7fbc4
jmol: 14.32.74 -> 14.32.75
2022-09-25 21:24:47 +00:00
samlich
ab3f0771a4
pymol: use Qt instead of Tk; fixes #192555
2022-09-23 19:35:44 +00:00
R. Ryantm
55e1e9a104
jmol: 14.32.73 -> 14.32.74
2022-09-12 07:15:47 +00:00
R. Ryantm
add9d281ce
jmol: 14.32.68 -> 14.32.73
2022-09-01 18:57:34 +00:00
Jonas Heinrich
c4fd9300ff
Merge pull request #184218 from r-ryantm/auto-update/gwyddion
...
gwyddion: 2.60 -> 2.61
2022-08-28 13:01:46 +02:00
Jonas Heinrich
a289c54a90
Merge pull request #184365 from r-ryantm/auto-update/marvin
...
marvin: 22.8.0 -> 22.13.0
2022-08-25 10:21:44 +02:00
R. Ryantm
c20b56187c
jmol: 14.32.66 -> 14.32.68
2022-08-16 13:39:44 +00:00
R. Ryantm
b5e7879cd9
marvin: 22.8.0 -> 22.13.0
2022-07-31 23:09:55 +00:00
R. Ryantm
01098c4dbd
jmol: 14.32.45 -> 14.32.66
2022-07-31 15:48:05 +00:00
R. Ryantm
0bba0f15dc
gwyddion: 2.60 -> 2.61
2022-07-31 13:37:38 +00:00
Markus Kowalewski
432ddab26f
openmolcas: 22.02 -> 22.06
2022-06-17 13:49:13 +02:00
Robert Scott
3b6bc4b69c
treewide: set sourceProvenance for packages containing downloaded jars
...
these are the easily identifiable cases and will not be comprehensive
2022-06-04 19:47:57 +01:00
Rick van Schijndel
37c633f7ae
treewide: pkgs/applications: mark broken for darwin
2022-05-29 10:56:04 +02:00
Sergei Trofimovich
ff22bc1ff6
chemtool: add -fcommon workaround
...
Workaround build failure on -fno-common toolchains like upstream
gcc-10. Otherwise build fails as:
ld: inout.o:/build/chemtool-1.6.14/ct1.h:279: multiple definition of
`outtype'; draw.o:/build/chemtool-1.6.14/ct1.h:279: first defined here
2022-05-13 21:30:28 +01:00
markuskowa
78075c4443
Merge pull request #172868 from markuskowa/upd-molcas
...
openmolcas: 21.10 -> 22.02
2022-05-13 18:07:39 +02:00
Markus Kowalewski
45083c5d1d
openmolcas: 21.10 -> 22.02
...
* make MPI optional instead of default
* allow optional MKL build/switch wrapped BLAS interface
2022-05-13 17:06:11 +02:00
Markus Kowalewski
1e2065983e
octopus: 11.3 -> 11.4
2022-05-11 14:01:02 +02:00
Markus Kowalewski
5fd7f4ef82
molden: unbreak build, make compatible with gcc-10
2022-05-10 17:01:35 +02:00
Markus Kowalewski
de869f039d
siesta: fix hardcoded path to rm
2022-05-10 12:53:22 +02:00
Artturi
6d007b2ce4
Merge pull request #172250 from Artturin/ridofnulls
...
remove some useless null asserts
2022-05-10 04:24:31 +03:00
Artturin
5007ea281d
gwyddion: remove useless nulls
2022-05-10 00:56:23 +03:00
Markus Kowalewski
a5e2f0f410
siesta: fix build for gcc/gfortran-10/11
2022-05-09 14:31:16 +02:00
R. Ryantm
1f032adb49
jmol: 14.32.39 -> 14.32.45
2022-04-04 22:28:33 +00:00
7c6f434c
1dfd957336
Merge pull request #165570 from r-ryantm/auto-update/jmol
...
jmol: 14.32.33 -> 14.32.39
2022-03-28 07:52:03 +00:00
R. Ryantm
a7f7b6977f
marvin: 22.7.0 -> 22.8.0
2022-03-24 10:35:36 +00:00
R. Ryantm
a4bf7fed59
jmol: 14.32.33 -> 14.32.39
2022-03-24 06:38:50 +00:00
R. Ryantm
6d61669d69
jmol: 14.32.30 -> 14.32.33
2022-03-13 16:20:57 +00:00
R. Ryantm
e0c3da7946
jmol: 14.32.28 -> 14.32.30
2022-03-08 16:34:40 +00:00
R. Ryantm
f3288c60f0
marvin: 22.3.0 -> 22.7.0
2022-03-06 07:45:27 +00:00
R. Ryantm
f5258a7d12
jmol: 14.32.24 -> 14.32.28
2022-03-03 23:44:55 +00:00
Felix Buehler
1573dbdcd0
treewide: fix versions starting with 'v'
2022-02-28 13:05:18 +01:00
K900
cb2cfba6f7
treewide: switch all desktop file generators to new API
...
Notably:
- remove explicit arguments that match the defaults
- convert everything to the right Nix types
2022-02-25 13:40:38 -08:00
R. Ryantm
1b8518cadd
jmol: 14.32.21 -> 14.32.24
2022-02-24 08:42:12 +00:00
Mario Rodas
94723d21f9
Merge pull request #159540 from r-ryantm/auto-update/marvin
...
marvin: 21.20.0 -> 22.3.0
2022-02-19 15:59:08 -05:00
Sandro
5c5a8df724
Merge pull request #156420 from azuwis/transfig
2022-02-16 00:49:28 +01:00
Zhong Jianxin
507b23f0d1
chemtool: Set platforms to linux
2022-02-15 10:49:51 +08:00
R. Ryantm
099fefbceb
jmol: 14.32.6 -> 14.32.21
2022-02-15 02:42:04 +00:00
R. Ryantm
983beb2b8b
marvin: 21.20.0 -> 22.3.0
2022-02-12 12:52:40 +00:00
Markus Kowalewski
bb6bc8b315
molden: fix download URL
2022-01-20 15:47:46 +01:00
Phillip Seeber
afdfec504f
cp2k: 8.2.0 -> 9.1.0
2022-01-10 13:54:46 +01:00
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
