markuskowa
248a4a2e8b
Merge pull request #299989 from markuskowa/upd-octopus
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octopus: 13.0 -> 14.0, fix scalapack
2024-03-30 11:18:07 +01:00
Markus Kowalewski
927d6ca7e4
octopus: 13.0 -> 14.0, switch to cmake
2024-03-29 16:51:47 +01:00
Weijia Wang
87c7aabf97
Merge pull request #296812 from aaronjheng/gwyddion
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gwyddion: remove broken python support
2024-03-28 10:48:34 +01:00
stuebinm
ff1a94e523
treewide: add meta.mainProgram to packages with a single binary
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The nixpkgs-unstable channel's programs.sqlite was used to identify
packages producing exactly one binary, and these automatically added
to their package definitions wherever possible.
2024-03-19 03:14:51 +01:00
Aaron Jheng
8759d4853f
gwyddion: remove broken python support
2024-03-18 11:45:18 +08:00
Yueh-Shun Li
91b3db1309
treewide: fix sourceRoot for fetchgit-based src
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According to Nixpkgs manual[1] and NixOS 23.11 Release Note[2], the
`sourceRoot` attribute passed to `stdenv.mkDerivation` should be
specified as `"${src.name}"` or `"${src.name}/subdir"` when `src` is
produced using `fetchgit`-based fetchers.
`sourceRoot = "source"` or `sourceRoot = "source/subdir"` is based on
the assumption that the `name` attribute of these pre-unpacked fetchers
are always `"source"`, which is not the case. Expecting constant `name`
also makes the source FODs prone to irrelevent hashes during version
bumps.
[1]: https://nixos.org/manual/nixpkgs/unstable/#var-stdenv-sourceRoot
[2]: https://nixos.org/manual/nixos/stable/release-notes#sec-release-23.11
2024-03-09 07:53:25 +08:00
R. Ryantm
8d3ed85daa
jmol: 16.1.53 -> 16.1.63
2024-03-08 09:48:22 +00:00
markuskowa
a39a9ee214
Merge pull request #288514 from sheepforce/avogadro2
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avogadro2: 1.98.1 -> 1.99.0
2024-02-20 14:25:01 +01:00
Phillip Seeber
2a876140a8
openmolcas: 23.10 -> 24.02
2024-02-20 10:41:51 +01:00
Weijia Wang
11a28beb53
openmolcas: bump boost version
2024-02-15 07:57:44 +01:00
Phillip Seeber
06a5108a6c
avogadro2: 1.98.1 -> 1.99.0
2024-02-14 10:46:01 +01:00
R. Ryantm
469c60a3f5
jmol: 16.1.51 -> 16.1.53
2024-02-07 06:40:55 +00:00
markuskowa
07cc24b23a
Merge pull request #284940 from r-ryantm/auto-update/mopac
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mopac: 22.1.0 -> 22.1.1
2024-01-30 13:08:13 +01:00
Phillip Seeber
dc237cc486
octopus: add mpi and libvdwxc support
2024-01-30 10:55:41 +01:00
R. Ryantm
5a21941adf
mopac: 22.1.0 -> 22.1.1
2024-01-30 06:46:10 +00:00
R. Ryantm
bf755a20c6
jmol: 16.1.49 -> 16.1.51
2024-01-28 21:17:02 +00:00
github-actions[bot]
8c2ba7797a
Merge master into staging-next
2024-01-25 12:01:19 +00:00
Vladimír Čunát
24db4fbcb8
octopus: fixup build by adding which
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https://hydra.nixos.org/build/247364187/nixlog/1/tail
2024-01-25 09:12:08 +01:00
Weijia Wang
5c4784cd2f
marvin: pin openjdk17
2024-01-25 08:59:41 +01:00
R. Ryantm
8deb9a0679
marvin: 23.12.0 -> 23.17.0
2024-01-25 05:45:33 +00:00
R. Ryantm
e30623ef16
jmol: 16.1.47 -> 16.1.49
2024-01-23 18:41:36 +00:00
markuskowa
e6e941f341
Merge pull request #282890 from sheepforce/molcas-fix
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openmolcas: fix pyparsing >= 3.11 compatibility
2024-01-22 15:54:31 +01:00
Phillip Seeber
9ad625fdfa
openmolcas: fix pyparsing >= 3.11 compatibility
2024-01-22 15:09:57 +01:00
Weijia Wang
c79898ec62
Merge pull request #278851 from r-ryantm/auto-update/gwyddion
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gwyddion: 2.64 -> 2.65
2024-01-20 10:35:52 +01:00
Phillip Seeber
d17de8a1f1
molden: disable parallel building
2024-01-19 17:17:06 +01:00
Felix Buehler
f5888649c0
python311Packages.pyqt5-sip: rename from pyqt5_sip
2024-01-10 22:49:05 +01:00
Phillip Seeber
24d7e572bf
cp2k: 2023.2 -> 2024.1
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cp2k: fix hdf5 includes
2024-01-09 16:44:06 +01:00
Markus Kowalewski
930e7fe5d1
cp2k: fix CUDA support
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Note, that it currently does not build with cufft support.
Any attempt to build it cufft suport results in missing symbols from
CP2K itself.
2024-01-09 14:17:19 +01:00
R. Ryantm
ee887b1a8a
gwyddion: 2.64 -> 2.65
2024-01-05 05:30:02 +00:00
R. Ryantm
babf9e08bf
wxmacmolplt: 7.7.2 -> 7.7.3
2024-01-04 05:15:19 +00:00
Doron Behar
a90c911ba6
Revert "gwyddion: mark as broken"
2023-12-25 14:19:34 +00:00
Phillip Seeber
1d2d308e2e
avogadro2: 1.97.0 -> 1.98.1
2023-12-18 14:21:12 +01:00
R. Ryantm
232b3c6fb6
jmol: 16.1.45 -> 16.1.47
2023-12-17 16:11:46 +01:00
Aaron Jheng
b5b4d4e373
gwyddion: mark as broken
2023-12-10 03:32:47 +00:00
Phillip Seeber
50fc2bfb8b
quantum-espresso: 6.6 -> 7.2
2023-12-04 17:08:07 +01:00
R. Ryantm
9191cc9865
jmol: 16.1.43 -> 16.1.45
2023-11-22 08:17:54 -08:00
github-actions[bot]
6cc772a6fa
Merge master into staging-next
2023-11-14 18:01:11 +00:00
Madoura
9709e96e1e
treewide: make 'gpuBackend' use 'config.(cuda|rocm)Support'
2023-11-14 08:44:42 -06:00
github-actions[bot]
38bc2a577e
Merge master into staging-next
2023-11-07 00:02:31 +00:00
Dmitry Kalinkin
93b63a2cab
Merge pull request #265514 from xworld21/treewide-texlive-with-packages
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treewide: switch to texlive.withPackages
2023-11-06 16:47:04 -05:00
github-actions[bot]
b23f12e076
Merge master into staging-next
2023-11-06 00:02:12 +00:00
Markus Kowalewski
3d4c831671
nwchem: 7.2.1 -> 7.2.2
2023-11-05 14:08:05 +01:00
Vincenzo Mantova
d589dcc0e9
openmolcas: replace texlive.combined.scheme-minimal with texliveMinimal
2023-11-05 11:56:03 +00:00
Weijia Wang
9627659c22
Merge branch 'master' into staging-next
2023-11-04 17:27:09 +01:00
R. Ryantm
f0ae83ce52
gwyddion: 2.63 -> 2.64
2023-11-04 09:13:11 -07:00
OTABI Tomoya
6847716409
Merge pull request #264692 from wegank/gdal-fix-pre
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superlu, apbs, hdf4: fix build with clang 16
2023-11-03 10:39:45 +09:00
Weijia Wang
66bcff76eb
apbs: fix build with clang 16
2023-11-01 00:34:30 +01:00
github-actions[bot]
52b6b90243
Merge master into staging-next
2023-10-28 18:00:57 +00:00
markuskowa
10a91eeeb1
Merge pull request #263844 from r-ryantm/auto-update/jmol
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jmol: 16.1.41 -> 16.1.43
2023-10-28 16:31:51 +02:00
github-actions[bot]
4791949f6a
Merge master into staging-next
2023-10-28 00:02:23 +00:00
