mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-15 19:28:06 +01:00
39 lines
1.2 KiB
Plaintext
39 lines
1.2 KiB
Plaintext
name = 'PSI'
|
|
version = '4.0b5'
|
|
# 'maxam7': maximum angular momentum increased to 7 via LIBINT_OPT_AM
|
|
versionsuffix = '-mt-maxam7'
|
|
|
|
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
|
|
computations with more than 2500 basis functions running serially or in parallel."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2015a'}
|
|
# not using MPI results in a build relying on multithreaded BLAS solely
|
|
toolchainopts = {'usempi': False}
|
|
|
|
source_urls = ['http://download.sourceforge.net/psicode/']
|
|
sources = ['%(namelower)s%(version)s.tar.gz']
|
|
|
|
patches = [
|
|
'PSI-4.0b5-failed-test.patch', # the test works but it segfaults on exit
|
|
'PSI-4.0b5-thread-pool.patch',
|
|
'PSI-4.0b5-new-plugin.patch',
|
|
'PSI-%(version)s_python-config.patch', # workaround for broken python-config due to full path to bin/python being used
|
|
]
|
|
|
|
python = 'Python'
|
|
pyver = '2.7.10'
|
|
pysuff = '-%s-%s' % (python, pyver)
|
|
versionsuffix += pysuff
|
|
|
|
dependencies = [
|
|
(python, pyver),
|
|
('Boost', '1.59.0', pysuff),
|
|
]
|
|
|
|
# increase maximum angular momentum to 7
|
|
configopts = '--with-max-am-eri=7'
|
|
|
|
moduleclass = 'chem'
|