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
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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
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d-seams: fix failing build
2022-11-15 22:57:02 +00:00
yurket
4e4a021fd7
d-seams: fix failing builds
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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
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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
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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
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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
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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
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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
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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
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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
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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
