Madoura
9709e96e1e
treewide: make 'gpuBackend' use 'config.(cuda|rocm)Support'
2023-11-14 08:44:42 -06:00
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
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
R. Ryantm
f0ae83ce52
gwyddion: 2.63 -> 2.64
2023-11-04 09:13:11 -07:00
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
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
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
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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
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marvin: 23.4.0 -> 23.12.0
2023-10-13 01:39:00 +02:00
Weijia Wang
bc0e786a54
marvin: sha256 -> hash
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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
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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
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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
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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
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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
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nwchem: remove test jobs from output
2023-10-02 17:29:27 +02:00
markuskowa
ccdb27584c
Merge pull request #258190 from markuskowa/fix-cp2k
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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
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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
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The tests are not needed to run the program.
Removing the tests saves about 220 MB.
2023-09-30 16:15:37 +02:00
Markus Kowalewski
c883a53089
c2pk: remove unit tests from output
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reduces output size from 1.3GB to 960 MB
2023-09-30 15:03:12 +02:00
markuskowa
7e0e86fe35
Merge pull request #257718 from markuskowa/upd-mopac
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mopac: 22.0.6 -> 22.1.0
2023-09-28 10:23:28 +02:00
Markus Kowalewski
6367eb7ffd
mopac: 22.0.6 -> 22.1.0
2023-09-27 22:54:32 +02:00
R. Ryantm
272b458b29
gwyddion: 2.61 -> 2.63
2023-09-26 04:43:55 +00:00
R. Ryantm
dd4bd3dabb
jmol: 16.1.35 -> 16.1.39
2023-09-19 08:55:58 +00:00
Fabián Heredia Montiel
ff323ed355
treewide: vendorSha256 → vendorHash
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via: `find pkgs/ -type f -exec sed -i 's/vendorSha256 = "sha256/vendorHash = "sha256/' {};`
2023-09-13 01:03:44 -06:00
ajs124
f1ca7eecbb
avogadro: remove
2023-09-04 13:55:28 +02:00
R. Ryantm
0ced6748c9
jmol: 16.1.33 -> 16.1.35
2023-08-31 02:32:25 +00:00
markuskowa
212d454c2a
Merge pull request #246867 from markuskowa/add-mpi-hook
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add mpiCheckPhaseHook
2023-08-26 11:54:56 +02:00
Markus Kowalewski
dc963f7f2e
ergoscf: 3.8 -> 3.8.2
2023-08-23 15:05:58 +02:00
Markus Kowalewski
1534b6768e
nwchem: use mpiCheckPhaseHook
2023-08-22 23:27:47 +02:00
Markus Kowalewski
b44960c4d9
cp2k: use mpiCheckPhaseHook
2023-08-22 23:27:47 +02:00
R. Ryantm
b3e6bcb605
jmol: 16.1.13 -> 16.1.33
2023-08-14 00:00:24 +00:00
markuskowa
394beeefa6
Merge pull request #246983 from sheepforce/molcas-qcmaquis
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openmolcas: enable dmrg and nevpt2 support
2023-08-04 10:55:44 +02:00
Jan Malakhovski
5852f26bdc
treewide: noop: refer to src.name or similar in sourceRoot where appropriate, part 1: trivial cases
2023-08-03 16:32:03 +00:00
Phillip Seeber
eacf49d19e
openmolcas: enable dmrg and nevpt2 support
2023-08-03 17:34:32 +02:00
