mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-13 10:21:22 +01:00
56 lines
2.1 KiB
Plaintext
56 lines
2.1 KiB
Plaintext
# IT4Innovations 2019
|
|
|
|
easyblock = 'EB_PSI'
|
|
|
|
name = 'PSI4'
|
|
version = '1.2.1'
|
|
versionsuffix = '-Py-2.7'
|
|
|
|
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': '2017c'}
|
|
toolchainopts = {'usempi': True}
|
|
|
|
source_urls = ['https://github.com/psi4/psi4/archive']
|
|
sources = ['v%(version)s.tar.gz']
|
|
patches = ['PSI4-1.2.1_fix_cmake_release.patch']
|
|
|
|
dependencies = [
|
|
('Py', '2.7', '', True),
|
|
# 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'),
|
|
# Tests are failing with pytest 3.9.2
|
|
('pytest', '4.4.0', '-Py-2.7', True),
|
|
('networkx', '2.2', '-Py-2.7', True),
|
|
('deepdiff', '3.3.0', '-Py-2.7', True),
|
|
]
|
|
|
|
builddependencies = [
|
|
('CMake', '3.14.1', '' ,True),
|
|
# 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=/python2.7/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 '
|
|
|
|
# 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/python%(pyshortver)s/site-packages'}
|
|
|
|
moduleclass = 'chem'
|