Markus Kowalewski
|
45083c5d1d
|
openmolcas: 21.10 -> 22.02
* make MPI optional instead of default
* allow optional MKL build/switch wrapped BLAS interface
|
2 years ago |
Markus Kowalewski
|
1e2065983e
|
octopus: 11.3 -> 11.4
|
2 years ago |
Markus Kowalewski
|
5fd7f4ef82
|
molden: unbreak build, make compatible with gcc-10
|
2 years ago |
Markus Kowalewski
|
de869f039d
|
siesta: fix hardcoded path to rm
|
2 years ago |
Artturin
|
5007ea281d
|
gwyddion: remove useless nulls
|
2 years ago |
Markus Kowalewski
|
a5e2f0f410
|
siesta: fix build for gcc/gfortran-10/11
|
2 years ago |
R. Ryantm
|
1f032adb49
|
jmol: 14.32.39 -> 14.32.45
|
2 years ago |
R. Ryantm
|
a7f7b6977f
|
marvin: 22.7.0 -> 22.8.0
|
2 years ago |
R. Ryantm
|
a4bf7fed59
|
jmol: 14.32.33 -> 14.32.39
|
2 years ago |
R. Ryantm
|
6d61669d69
|
jmol: 14.32.30 -> 14.32.33
|
2 years ago |
R. Ryantm
|
e0c3da7946
|
jmol: 14.32.28 -> 14.32.30
|
2 years ago |
R. Ryantm
|
f3288c60f0
|
marvin: 22.3.0 -> 22.7.0
|
2 years ago |
R. Ryantm
|
f5258a7d12
|
jmol: 14.32.24 -> 14.32.28
|
2 years ago |
Felix Buehler
|
1573dbdcd0
|
treewide: fix versions starting with 'v'
|
2 years ago |
K900
|
cb2cfba6f7
|
treewide: switch all desktop file generators to new API
Notably:
- remove explicit arguments that match the defaults
- convert everything to the right Nix types
|
2 years ago |
R. Ryantm
|
1b8518cadd
|
jmol: 14.32.21 -> 14.32.24
|
2 years ago |
Zhong Jianxin
|
507b23f0d1
|
chemtool: Set platforms to linux
|
2 years ago |
R. Ryantm
|
099fefbceb
|
jmol: 14.32.6 -> 14.32.21
|
2 years ago |
R. Ryantm
|
983beb2b8b
|
marvin: 21.20.0 -> 22.3.0
|
2 years ago |
Markus Kowalewski
|
bb6bc8b315
|
molden: fix download URL
|
2 years ago |
Phillip Seeber
|
afdfec504f
|
cp2k: 8.2.0 -> 9.1.0
|
2 years ago |
R. Ryantm
|
edceb1ed24
|
jmol: 14.32.2 -> 14.32.6
|
2 years ago |
R. Ryantm
|
c89a5a2e6a
|
marvin: 21.18.0 -> 21.20.0
|
3 years ago |
R. Ryantm
|
7bbf6a048b
|
gwyddion: 2.59 -> 2.60
|
3 years ago |
Markus Kowalewski
|
6d1f54dc5d
|
cp2k: make elpa optional
|
3 years ago |
R. Ryantm
|
a1fa86e691
|
jmol: 14.31.49 -> 14.32.2
|
3 years ago |
R. Ryantm
|
806d3e25cd
|
marvin: 21.9.0 -> 21.18.0
|
3 years ago |
Markus Kowalewski
|
53f32adc65
|
cp2k: build with elpa
|
3 years ago |
Markus Kowalewski
|
8fb36866b8
|
octopus: 11.2 -> 11.3
|
3 years ago |
Phillip Seeber
|
c810f7befc
|
openmolcas: 20.06 -> 20.10
|
3 years ago |
Phillip Seeber
|
ca7dd700e5
|
octopus: 10.5 -> 11.2
|
3 years ago |
Felix Buehler
|
b52ab3b712
|
pkgs/applications: rename name to pname&version part 2
|
3 years ago |
Phillip Seeber
|
aa02e7f828
|
avogadro2: initialise a translation repo
|
3 years ago |
Phillip Seeber
|
181689dfea
|
avogadro2: 1.94.0 -> 1.95.1
|
3 years ago |
Bruno Bzeznik
|
fe36d93cea
|
siesta: 4.1-b3 -> 4.1.5
|
3 years ago |
Markus Kowalewski
|
bd69f3d627
|
octopus: add CPU optimization flags
|
3 years ago |
Felix Buehler
|
64bac8e874
|
quantum-espresso: switch to fetchFromGitLab
|
3 years ago |
Markus Kowalewski
|
d5c38a0d5c
|
siesta: move gfortran to nativeBuildInputs
|
3 years ago |
Markus Kowalewski
|
9eb814fd96
|
quantum-espresso: move gfortran to nativeBuildInputs
|
3 years ago |
Markus Kowalewski
|
eecadd3f3b
|
openmolcas: move gfortran to nativeBuildInputs
|
3 years ago |
Vladimir Serov
|
8992ae0cff
|
pymol: 2.3.0 -> 2.5.0
|
3 years ago |
R. RyanTM
|
72a522e795
|
jmol: 14.31.46 -> 14.31.49
|
3 years ago |
Markus Kowalewski
|
d26039d43b
|
openmolcas: 21.02 -> 21.06
|
3 years ago |
Markus Kowalewski
|
7d3b20253f
|
ergoscf: init at 3.8
|
3 years ago |
Phillip Seeber
|
9504a98c32
|
avogadro2: init at 1.94.0
avogadro2: code-review suggestions
avogadro2: review comments
|
3 years ago |
R. RyanTM
|
4e5b3b49e4
|
jmol: 14.31.44 -> 14.31.46
|
3 years ago |
Markus Kowalewski
|
77be900d67
|
octopus: cleanup derivation
|
3 years ago |
Markus Kowalewski
|
0a1167fd0b
|
octopus: 10.3 -> 10.5
|
3 years ago |
Phillip Seeber
|
e503e43a03
|
cp2k: init at 8.2.0
cp2k: cleanup/formatting
cp2k: change license
cp2k: remove comment
|
3 years ago |
Sandro
|
43b68c4bca
|
dkh: init at 1.2
Apply suggestions from code review
|
3 years ago |