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new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6-test.eb

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new file:   q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb
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Jakub Kropacek 2021-10-10 20:32:25 +02:00 committed by easybuild
parent 64bdf01391
commit 1d74161b9c
2 changed files with 110 additions and 0 deletions
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q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6-test.eb Normal file
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# IT4Innovations 2021
# JK 2021
easyblock = 'CMakeMake'
name = 'QMCPACK'
version = '3.11.0'
versionsuffix = "-Python-%(pyver)s-test"
homepage = "https://qmcpack.org/"
description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
"""
toolchain = {'name': 'intel', 'version': '2020b'}
toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
sources = ['v%(version)s.tar.gz']
builddependencies = [('CMake', '3.20.1', '', True)]
dependencies = [
('libxml2', '2.9.10'),
('Boost', '1.74.0'),
('HDF5', '1.10.6', '-parallel'),
('Python', '3.8.6'),
('h5py', '3.1.0'),
('SciPy-bundle', '2020.11'),
('GCC', '9.3.0', '', True),
]
separate_build_dir = True
configopts = ' -DENABLE_SOA=1 '
# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
# ale evidentne to bez nich nejede
preinstallopts = [
' mkdir -p %(installdir)s/nexus && ',
' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
]
# prida nexus knihovny do PYTHONPATH
modextrapaths = {'PYTHONPATH': 'nexus/lib'}
sanity_check_paths = {
'files': ['bin/qmcpack'],
'dirs': ['bin'],
}
moduleclass = 'phys'

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# IT4Innovations 2021
# JK 2021
easyblock = 'CMakeMake'
name = 'QMCPACK'
version = '3.11.0'
versionsuffix = "-Python-%(pyver)s"
homepage = "https://qmcpack.org/"
description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
"""
toolchain = {'name': 'intel', 'version': '2020b'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) &&"
else:
toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
sources = ['v%(version)s.tar.gz']
builddependencies = [('CMake', '3.20.1', '', True)]
dependencies = [
('libxml2', '2.9.10'),
('Boost', '1.74.0'),
('HDF5', '1.10.6', '-parallel'),
('Python', '3.8.6'),
('h5py', '3.1.0'), # versionsuffix
('SciPy-bundle', '2020.11'),
('GCC', '9.3.0', '', True),
]
separate_build_dir = True
configopts = ' -DENABLE_SOA=1 '
# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
# ale evidentne to bez nich nejede
preinstallopts = [
' mkdir -p %(installdir)s/nexus && ',
' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
]
# prida nexus knihovny do PYTHONPATH
modextrapaths = {'PYTHONPATH': 'nexus/lib'}
sanity_check_paths = {
'files': ['bin/qmcpack'],
'dirs': ['bin'],
}
moduleclass = 'phys'