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babf9e08bf
Commit Graph

382 Commits

Author SHA1 Message Date
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 
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 
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 
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
R. Ryantm
ddb42e2e09 jmol: 16.1.41 -> 16.1.43 2023-10-27 19:51:26 +00:00
Phillip Seeber
bde9b25ce2 cp2k: allow fortran argument mismatches 2023-10-27 17:25:24 +02:00
Alyssa Ross
c4e8f6072b
gwyddion: add libGL build input 
Currently, this is propagated from cairo, but that will soon no longer
be the case.
 2023-10-20 22:02:43 +00:00
github-actions[bot]
0bcaa2f556
Merge master into staging-next 2023-10-19 18:00:54 +00:00
Phillip Seeber
b36fb3932c openmolcas: 23.06 -> 23.10 2023-10-19 15:23:43 +02:00
github-actions[bot]
8a68e0b5f5
Merge master into staging-next 2023-10-13 06:01:14 +00:00
Weijia Wang
7a15f4b3a7
Merge pull request #257390 from r-ryantm/auto-update/gwyddion 
gwyddion: 2.61 -> 2.63
 2023-10-13 02:05:13 +02:00
github-actions[bot]
58485aaddb
Merge master into staging-next 2023-10-13 00:02:24 +00:00
Weijia Wang
db5c152f0e
Merge pull request #260341 from r-ryantm/auto-update/marvin 
marvin: 23.4.0 -> 23.12.0
 2023-10-13 01:39:00 +02:00
Weijia Wang
bc0e786a54
marvin: sha256 -> hash 
Co-authored-by: Christina Sørensen <christina@cafkafk.com>
 2023-10-13 00:00:21 +02:00
github-actions[bot]
0e9411554d
Merge master into staging-next 2023-10-11 12:01:09 +00:00
markuskowa
503a9f572d
Merge pull request #260254 from markuskowa/upd-nwchem 
nwchem: 7.2.0 -> 7.2.1
 2023-10-11 11:09:13 +02:00
R. Ryantm
6a927f93f1 marvin: 23.4.0 -> 23.12.0 2023-10-11 03:10:59 +00:00
Fabián Heredia Montiel
d676e059d7 Merge remote-tracking branch 'origin/master' into staging-next 2023-10-10 15:07:12 -06:00
Markus Kowalewski
ceff926e7b nwchem: 7.2.0 -> 7.2.1 2023-10-10 18:12:57 +02:00
Madoura
e6f88a9a82
rocm-related: fixup for ROCm 5.7.0 
blender: fixup for ROCm 5.7.0

opensycl: fixup for ROCm 5.7.0

magma: fixup for ROCm 5.7.0

torch: fixup for ROCm 5.7.0

cp2k: fixup for ROCm 5.7.0

sirius: fixup for ROCm 5.7.0

spfft: fixup for ROCm 5.7.0

spla: fixup for ROCm 5.7.0
 2023-10-09 17:03:19 -05:00
github-actions[bot]
5903dfbe6d
Merge master into staging-next 2023-10-09 12:01:26 +00:00
Phillip Seeber
dcd7efd1f9 cp2k: enable GPU offloading, sirius planewaves and optimisations 2023-10-09 10:48:16 +02:00
Artturi
67922fecef
Merge pull request #259253 from Artturin/pyfixes1 2023-10-06 04:54:03 +03:00
Artturin
58deb9e37a apbs: fix py311 build 
c2e5af22c9/tools/manip/inputgen.py (L314)
 2023-10-06 03:45:57 +03:00
Phillip Seeber
fe9344689d wxmacmolplt: fix linking 2023-10-05 18:09:35 +02:00
Markus Kowalewski
425afd6755 openmolcas: use getDev to pickup libxc includes 
fix for split output of libxc ef2d57ee1c
 2023-10-03 13:56:57 +02:00
markuskowa
dcf2055eaf
Merge pull request #258211 from markuskowa/fix-nwchem 
nwchem: remove test jobs from output
 2023-10-02 17:29:27 +02:00
markuskowa
ccdb27584c
Merge pull request #258190 from markuskowa/fix-cp2k 
c2pk: remove unit tests from output
 2023-10-02 17:28:08 +02:00
Markus Kowalewski
1d953af53e cp2k: fix libxc includes (use getDev) 2023-10-02 11:09:20 +02:00
Mauricio Collares
d4aaa0447a
Merge pull request #258501 from r-ryantm/auto-update/jmol 
jmol: 16.1.39 -> 16.1.41
 2023-10-02 09:20:43 +02:00
R. Ryantm
51ef74c648 jmol: 16.1.39 -> 16.1.41 2023-10-02 00:01:49 +00:00
Markus Kowalewski
dad3ce4398 cp2k: fix libxsmm includes (use getDev) 2023-09-30 23:28:31 +02:00
Markus Kowalewski
f1b44ffc1c nwchem: remove test jobs from output 
The tests are not needed to run the program.
Removing the tests saves about 220 MB.
 2023-09-30 16:15:37 +02:00