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modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb

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Lukas Krupcik 2023-04-24 14:10:55 +02:00
parent 83b291928e
commit 148ec5b159
1 changed files with 3 additions and 1 deletions
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q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb
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@ -16,8 +16,10 @@ toolchain = {'name': 'intel', 'version': '2022a'}
import os import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'} toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'}
local_cuda="12.0.0"
else: else:
toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'} toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
local_cuda="11.7.0"
source_urls = [ source_urls = [
'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s', 'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
@ -53,7 +55,7 @@ dependencies = [
('HDF5', '1.12.2'), ('HDF5', '1.12.2'),
('ELPA', '2021.11.001'), ('ELPA', '2021.11.001'),
('libxc', '5.2.3'), ('libxc', '5.2.3'),
('CUDA', '12.0.0', '', True) ('CUDA', local_cuda, '', True)
] ]
# The third party packages should be installed separately and added as # The third party packages should be installed separately and added as