mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
95ef534416
new file: n/networkx/networkx-3.1-foss-2022b.eb modified: o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb new file: p/PSI4/PSI4-1.7-foss-2021b.eb new file: p/PSI4/PSI4-1.8.1-foss-2022b.eb new file: p/PSI4/PSI4-1.8.1_fix_cmake_release.patch new file: p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch new file: p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb new file: s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb
90 lines
3.1 KiB
Plaintext
90 lines
3.1 KiB
Plaintext
easyblock = 'EB_PSI'
|
|
|
|
name = 'PSI4'
|
|
version = '1.7'
|
|
|
|
homepage = 'https://www.psicode.org/'
|
|
description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
|
|
efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
|
|
computations with more than 2500 basis functions running serially or in parallel.
|
|
"""
|
|
|
|
toolchain = {'name': 'foss', 'version': '2021b'}
|
|
toolchainopts = {'usempi': True}
|
|
|
|
source_urls = ['https://github.com/psi4/psi4/archive']
|
|
sources = ['v%(version)s.tar.gz']
|
|
patches = [
|
|
'PSI4-%(version)s_fix_cmake_release.patch',
|
|
'PSI4-%(version)s_fix_snsmp2_version.patch',
|
|
]
|
|
checksums = [
|
|
'85a2772a148d57423a909fd91f3f9b068ae393b161510e78e7a824fbe3997366', # v1.7.tar.gz
|
|
'a8af68947fb4d632d16adb3341b90990d9129d3fe9a28dee733b67bcd2aeff08', # PSI4-1.3.1_fix_cmake_release.patch
|
|
'064dcf60e74e0c449f77bb6e4dcf4b3338edad7d9a046089ecc2979aed1a00f9', # PSI4-1.7_fix_snsmp2_version.patch
|
|
]
|
|
|
|
dependencies = [
|
|
('Python', '3.9.6'),
|
|
('libxc', '5.1.6'),
|
|
('CheMPS2', '1.8.11'),
|
|
('networkx', '2.6.3'),
|
|
('psutil', '5.9.4'),
|
|
('pytest', '7.1.3'),
|
|
('Boost', '1.77.0'),
|
|
]
|
|
|
|
builddependencies = [
|
|
('CMake', '3.22.1'),
|
|
('Eigen', '3.4.0'),
|
|
]
|
|
|
|
configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
|
|
# Install python module to the standard location instead of lib
|
|
configopts += '-DPYMOD_INSTALL_LIBDIR=/python%(pyshortver)s/site-packages '
|
|
# Add bundled (downloaded) packages
|
|
# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
|
|
configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
|
|
# allow PSI4 to download and build a forked version of PCMSolver otherwise tests fail
|
|
configopts += '-DENABLE_PCMSolver=ON '
|
|
|
|
# runtest uses ctest, and some of the tests have to be manually compared
|
|
# to the reference output (those tests are marked failed)
|
|
# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
|
|
# runtest = '-L smoke'
|
|
runtest = False
|
|
|
|
exts_defaultclass = 'PythonPackage'
|
|
exts_filter = ("python -c 'import %(ext_name)s'", '')
|
|
exts_default_options = {
|
|
'source_urls': [PYPI_SOURCE],
|
|
'download_dep_fail': True,
|
|
'use_pip': True,
|
|
}
|
|
|
|
exts_list = [
|
|
('typing_extensions', '4.5.0', {
|
|
'checksums': ['5cb5f4a79139d699607b3ef622a1dedafa84e115ab0024e0d9c044a9479ca7cb'],
|
|
}),
|
|
('pydantic', '1.10.5', {
|
|
'checksums': ['9e337ac83686645a46db0e825acceea8e02fca4062483f40e9ae178e8bd1103a'],
|
|
}),
|
|
('Pint', '0.20.1', {
|
|
'checksums': ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'],
|
|
}),
|
|
('msgpack-python', '0.5.6', {
|
|
'modulename': 'msgpack',
|
|
'checksums': ['378cc8a6d3545b532dfd149da715abae4fda2a3adb6d74e525d0d5e51f46909b'],
|
|
}),
|
|
('py-cpuinfo', '9.0.0', {
|
|
'modulename': 'cpuinfo',
|
|
'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'],
|
|
})
|
|
]
|
|
|
|
modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
|
|
|
|
sanity_check_commands = ["python -c 'import psi4'"]
|
|
|
|
moduleclass = 'chem'
|