mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
d748f3b854
new file: d/deepdiff/deepdiff-4.0.6-GCCcore-9.3.0-Python-3.8.2.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a-parallel.eb new file: h/h5py/h5py-2.10.0-intel-2020a.eb new file: i/iccifort/iccifort-2020.1.217.eb new file: i/iimpi/iimpi-2020a.eb.old new file: i/intel/intel-2020a.eb.old modified: l/libxc/libxc-4.3.4-intel-2020a.eb modified: m/METIS/METIS-5.1.0-intel-2020a.eb modified: m/Molden/Molden-6.3-intel-2020a.eb modified: n/netCDF/netCDF-4.7.3-intel-2020a.eb new file: n/networkx/networkx-2.4-intel-2020a-Python-3.8.2.eb new file: o/OpenFOAM/OpenFOAM-v2006-intel-2020a.eb modified: p/PETSc/PETSc-3.12.4-intel-2020a.eb new file: p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.8.2.eb new file: p/pytest/pytest-6.0.1-Python-3.7.8.eb new file: p/pytest/pytest-6.0.1-Python-3.8.2.eb modified: q/QMCPACK/QMCPACK-3.9.1-intel-2020a.eb modified: r/RELION/RELION-3.1.0-intel-2020a.eb modified: s/SCOTCH/SCOTCH-6.0.9-foss-2020a.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-intel-2020a-Python-3.7.8.eb modified: s/Score-P/Score-P-6.0-intel-2020a.eb modified: s/SuiteSparse/SuiteSparse-5.6.0-intel-2020a-METIS-5.1.0.eb new file: u/UCX/UCX-1.8.0-GCCcore-9.3.0.eb new file: v/VTK/VTK-8.2.0-intel-2020a-Python-3.7.8.eb deleted: i/iimpi/iimpi-2020a.eb deleted: i/intel/intel-2020a.eb deleted: u/UCX/UCX-1.8.1-GCC-9.3.0.eb deleted: u/UCX/UCX-1.8.1-GCCcore-8.3.0.eb deleted: v/VTK/VTK-8.2.0-intel-2020a-Py-3.7.eb
58 lines
2.2 KiB
Plaintext
58 lines
2.2 KiB
Plaintext
# JH 2020
|
|
|
|
easyblock = 'EB_PSI'
|
|
|
|
name = 'PSI4'
|
|
version = '1.3.2'
|
|
versionsuffix = '-Python-%(pyver)s'
|
|
|
|
homepage = 'http://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
|
|
local_computations with more than 2500 basis functions running serially or in parallel."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020a'}
|
|
toolchainopts = {'usempi': True}
|
|
|
|
source_urls = ['https://github.com/psi4/psi4/archive']
|
|
sources = ['v%(version)s.tar.gz']
|
|
patches = ['PSI4-1.3.2_fix_cmake_release.patch']
|
|
|
|
dependencies = [
|
|
('Python', '3.8.2'),
|
|
('SciPy-bundle', '2020.03', versionsuffix),
|
|
# PCMSolver recent versions fail with recent intel local_compilers.
|
|
# Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
|
|
# See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
|
|
# ('PCMSolver', '1.2.1'),
|
|
('CheMPS2', '1.8.9'),
|
|
('HDF5', '1.10.6', '', ('iimpi', '2020a')),
|
|
# Tests are failing with pytest 3.9.2
|
|
('pytest', '6.0.1', versionsuffix),
|
|
('networkx', '2.4', versionsuffix),
|
|
('deepdiff', '4.0.6', versionsuffix),
|
|
]
|
|
|
|
builddependencies = [
|
|
('CMake', '3.16.4'),
|
|
# Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
|
|
# ('Perl', '5.28.0'),
|
|
]
|
|
|
|
configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
|
|
# Install python mudule to the standard location instead of lib
|
|
configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.7/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 -DENABLE_CheMPS2=ON '
|
|
|
|
# runtest uses ctest, and some of the thests have to be manually local_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
|
|
|
|
modextrapaths = {'PYTHONPATH': 'lib/python3.7/site-packages'}
|
|
|
|
moduleclass = 'chem'
|