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modified: g/grace/grace-5.1.25-gompi-2022a.eb

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modified:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
	new file:   q/QuantumESPRESSO/input_tmp.in
This commit is contained in:
Lukas Krupcik 2022-10-27 10:51:06 +02:00
parent f69e543d34
commit 83c5430f4e
3 changed files with 10 additions and 12 deletions
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2
g/grace/grace-5.1.25-gompi-2022a.eb
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@ -14,11 +14,9 @@ sources = [SOURCE_TAR_GZ]
toolchain = {'name': 'gompi', 'version': '2022a'}
# je treba udelat novy i s dependencemi
dependencies = [
('motif', '2.3.8'),
('netCDF', '4.9.0'),
('FFTW', '3.3.10'),
]
runtest = 'tests'

20
q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
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@ -29,17 +29,17 @@ if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
source_urls = [
'https://www.quantum-espresso.org/rdm-download/488/v7-1/3adf3b73b84938d19f4b7ac856795acb/',
'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
# 'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
'https://github.com/wannier-developers/wannier90/archive/',
]
sources = [
'qe-%(version)s-ReleasePack.tar.gz',
'qe-gipaw-%(version)s.tar.gz',
# 'qe-gipaw-%(version)s.tar.gz',
{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
]
checksums = [
'feacdbc67d084d55df464f989a916f20dfe11a50ccfda782573cdeed4fab3d3a', # qe-7.1-ReleasePack.tar.gz
'486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz
# '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
]
@ -59,11 +59,15 @@ dependencies = [
configopts = 'FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ '
configopts += '-DQE_ENABLE_CUDA=ON -DQE_ENABLE_MPI_GPU_AWARE=ON '
configopts += '-DNVFORTRAN_CUDA_VERSION=11.4 '
configopts += '-DNVFORTRAN_CUDA_CC=80 '
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
configopts += '-DNVFORTRAN_CUDA_CC=80 '
elif os.environ.get("CLUSTERNAME") in ["BARBORA"]:
configopts += '-DNVFORTRAN_CUDA_CC=70 '
# gipaw zatim neni portle na GPU
buildopts = 'all gwl xspectra couple epw w90' # no rule to make target 'gipaw'
preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
buildopts = 'all gwl xspectra couple epw w90 gipaw'
# parallel build tends to fail
parallel = 1
@ -72,8 +76,4 @@ modluafooter = """
add_property('arch', 'gpu')
"""
modluafooter = """
add_property('arch', 'gpu')
"""
moduleclass = 'chem'

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q/QuantumESPRESSO/input_tmp.in Normal file
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