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Delete QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken

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Jakub Kropáček 2022-04-19 08:55:00 +02:00
parent 0e9ec7baf3
commit aac891c4c9
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# This compilation is much slower than the intel one
# IT4Innovations 2022
# JK
easyblock = 'CMakeMake'
name = 'QMCPACK'
version = '3.13.0'
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': 'foss', 'version': '2021a'}
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),]
# odstran z module file GCC 9.3.0 - rovnak na intel
dependencies = [
('libxml2', '2.9.10'),
('Boost', '1.76.0'),
('HDF5', '1.10.7', '', ('gompi', '2021a')),
('Python', '3.9.5'),
('h5py', '3.2.1'),
('SciPy-bundle', '2021.05'),
('FFTW', '3.3.9', '', ('gompi','2021a')),
('PySCF', '2.0.1'),
# ('GCC', '9.3.0', '', True),
]
separate_build_dir = True
configopts = ' -DENABLE_SOA=1 '
configopts += ' -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx '
configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
configopts += ' -DCMAKE_BUILD_TYPE=Release '
configopts += ' -DQMC_OMP=ON '
configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
configopts += ' -DINSTALL_NEXUS=ON '
configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
# ale evidentne to bez nich nejede
preinstallopts = [
' mkdir -p %(installdir)s/nexus && ',
' mkdir -p %(installdir)s/QMCTools && ',
' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
]
modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
sanity_check_paths = {
'files': ['bin/qmcpack'],
'dirs': ['bin'],
}
moduleclass = 'phys'