mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
28d1706c8a
new file: g/GlobalArrays/GlobalArrays-5.8-intel-2021a.eb new file: h/HDF5/HDF5-1.13.1-gompi-2022a.eb new file: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb new file: o/OpenMolcas/OpenMolcas-22.06-intel-2021a.eb new file: v/VASP/VASP-6.3.1-foss-2022a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb new file: w/Wannier90/Wannier90-3.1.0-foss-2022a-serial.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-cluster-independent.patch deleted: v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential.eb
38 lines
907 B
Plaintext
38 lines
907 B
Plaintext
# IT4Innovations 2022
|
|
# LK JK
|
|
|
|
easyblock = 'CMakeMake'
|
|
|
|
name = 'CheMPS2'
|
|
version = '1.8.9'
|
|
|
|
homepage = 'https://github.com/SebWouters/CheMPS2'
|
|
description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
|
|
density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2021a'}
|
|
|
|
source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
|
|
sources = ['v%(version)s.tar.gz']
|
|
checksums = ['ccd4c0d9432759d97690bf37a0333440f93513960c62d1f75842f090406a224d']
|
|
|
|
builddependencies = [
|
|
('CMake', '3.20.1'),
|
|
]
|
|
|
|
dependencies = [
|
|
('HDF5', '1.10.7'),
|
|
]
|
|
|
|
pretestopts = 'export OMP_NUM_THREADS=1 && '
|
|
runtest = 'test'
|
|
|
|
separate_build_dir = True
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
|
|
'dirs': ['include/chemps2']
|
|
}
|
|
|
|
moduleclass = 'chem'
|