b12f/nixpkgs
1
0
Fork 0
Code Issues Pull requests Packages Projects Releases Wiki Activity
471567 commits 2 branches 0 tags 3.3 GiB
Commit graph

297 commits

Author SHA1 Message Date
natsukium 5ac95120d5
pymol: remove broken mark for darwin 
The bug has been resolved by changing the backend to Qt
in this commit, ab3f0771a4.
 2023-04-01 20:41:01 +09:00
Markus Kowalewski 545b5d04f4
openmolcas: 22.10 -> 23.02 2023-03-17 13:33:41 +01:00
Phillip Seeber 09b52c631a cp2k: enable plumed plugin 
cp2k: enable plumed plugin


cp2k: use mpicxx to figure out link lines
 2023-03-16 14:30:27 +01:00
Artturin f9fdf2d402 treewide: move NIX_CFLAGS_COMPILE to the env attrset 
with structuredAttrs lists will be bash arrays which cannot be exported
which will be a issue with some patches and some wrappers like cc-wrapper

this makes it clearer that NIX_CFLAGS_COMPILE must be a string as lists
in env cause a eval failure
 2023-02-22 21:23:04 +02:00
R. Ryantm 9286a75505 jmol: 14.32.83 -> 16.1.3 2023-02-14 11:27:30 +00:00
Vladimír Čunát 3356399453
Merge branch 'master' into staging-next 2023-02-07 17:36:16 +01:00
Phillip Seeber 0079d43275 nwchem: init at 7.0.2 2023-02-07 10:40:14 +01:00
github-actions[bot] b30088fc3f
Merge master into staging-next 2023-02-07 00:02:12 +00:00
markuskowa f6b2d49d65
Merge pull request #214931 from sheepforce/wxmacmolplt 
wxmacmolplt: init at 7.7.2
 2023-02-06 19:23:33 +01:00
Phillip Seeber 2051d47229 mopac: init at 22.0.6 2023-02-06 16:54:14 +01:00
Phillip Seeber f1b553de8e wxmacmolplt: init at 7.7.2 
wxmacmolplt: restrict evaluation to linux


wxmacmolplt: move into chemistry section in all-packages
 2023-02-06 16:50:51 +01:00
github-actions[bot] 6d7be19afb
Merge master into staging-next 2023-02-02 18:01:08 +00:00
OPNA2608 c9b4c7dccd treewide: Rename libyamlcpp* to yaml-cpp* 2023-01-31 16:22:54 +01:00
Artturin 37dede4296 octopus: use lib.getX 2023-01-30 18:05:36 +02:00
R. Ryantm d0852f2fdf cp2k: 2022.2 -> 2023.1 2023-01-14 20:34:50 +00:00
R. Ryantm c6588f1cb5 jmol: 14.32.76 -> 14.32.83 2023-01-10 12:22:33 +00:00
Rick van Schijndel 9833d56c24 treewide: mark packages broken that never built on PLATFORM 
Done with the help of https://github.com/Mindavi/nixpkgs-mark-broken
Tool is still WIP but this is one of the first results.

I manually audited the results and removed some results that were not valid.

Note that some of these packages maybe should have more constrained platforms set
instead of broken set, but I think not being perfectly correct is better than
just keep trying to build all these things and never succeeding.

Some observations:

- Some darwin builds require XCode tools
- aarch64-linux builds sometimes suffer from using gcc9
  - gcc9 is getting older and misses some new libraries/features
- Sometimes tools try to do system detection or expect some explicit settings for
  platforms that are not x86_64-linux
 2022-12-13 21:40:12 +01:00
Sergei Trofimovich e4d99ffc58
Merge pull request #201383 from yurket/d-seams_zhf_fix 
d-seams: fix failing build
 2022-11-15 22:57:02 +00:00
yurket 4e4a021fd7 d-seams: fix failing builds 
cxxopts failing to build with clang11:

  /build/source/src/include/external/cxxopts.hpp:488:42: error: no member named 'numeric_limits' in namespace 'std'
            if (u > static_cast<U>(-std::numeric_limits<T>::min()))

Use the patch from upstream, which updates cxxopts 2.2.0 -> 3.0.0
 2022-11-15 14:05:05 -08:00
Aaron Jheng 678ccdf716
element: mark as broken on darwin 2022-11-14 02:16:43 +00:00
Markus Kowalewski b931e2bb82
octopus: add arpack ILP64 check 2022-11-03 12:50:08 +01:00
R. Ryantm f75ed7fcef element: 1.0.0 -> 1.0.1 2022-11-01 18:43:56 +00:00
markuskowa f67325ac2c
Merge pull request #197390 from markuskowa/upd-openmolcas 
openmolcas: 22.06 -> 22.10
 2022-10-24 10:55:56 +02:00
Markus Kowalewski bd5597dce4
openmolcas: 22.06 -> 22.10 2022-10-23 18:06:56 +02:00
Markus Kowalewski f6771d4d15
octopus: 12.0 -> 12.1 2022-10-23 17:51:24 +02:00
R. Ryantm 68a8e9aa62 jmol: 14.32.75 -> 14.32.76 2022-10-05 04:43:26 +00:00
markuskowa c17f8f9e76
Merge pull request #194421 from sheepforce/avogadro2 
avogadro2: 1.95.1 -> 1.97.0
 2022-10-04 17:09:20 +02:00
Phillip Seeber b070c222d1 avogadro2: 1.95.1 -> 1.97.0 2022-10-04 16:34:10 +02:00
Phillip Seeber c75b4ee2f0 cp2k: 9.1.0 -> 2022.2 2022-10-04 15:42:45 +02:00
Dmitry Kalinkin 846f382e4b
Merge pull request #192660 from samlich/master 
pymol: use Qt instead of Tk; fixes #192555
 2022-10-03 12:45:25 -04:00
Markus Kowalewski 4d6abfa6b4
octopus: 11.4 -> 12.0 2022-10-03 11:12:28 +02:00
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