mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
15473f1373
new file: o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb new file: v/VASP/VASP-6.3.1-intel-2021b.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-new.eb
61 lines
2.4 KiB
Plaintext
61 lines
2.4 KiB
Plaintext
# IT4Innovations
|
|
# LK 2021
|
|
|
|
easyblock = 'CMakeMake'
|
|
name = 'OpenMolcas'
|
|
version = '22.06'
|
|
versionsuffix = '-Python-3.8.6'
|
|
|
|
homepage = "https://gitlab.com/Molcas/OpenMolcas"
|
|
description = "OpenMolcas is a quantum chemistry software package"
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020b'}
|
|
import os
|
|
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
|
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
|
|
else:
|
|
toolchainopts = {'usempi': True}
|
|
|
|
source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
|
|
sources = ["OpenMolcas-v%(version)s.tar.gz"]
|
|
patches = ['OpenMolcas-21.06_mcpdft_deps.patch']
|
|
checksums = [
|
|
'45daca1e6465d59a43479d5509315bca9c19dedbb0a2d4bb4f26f0b443b7670d', # OpenMolcas-v22.06.tar.gz
|
|
'708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a', # OpenMolcas-21.06_mcpdft_deps.patch
|
|
]
|
|
|
|
dependencies = [
|
|
('GlobalArrays', '5.8'),
|
|
('HDF5', '1.10.6', '-parallel'),
|
|
('Python', '3.8.6', ''),
|
|
('CheMPS2', '1.8.9'),
|
|
]
|
|
|
|
builddependencies = [('CMake', '3.18.4', '', True)]
|
|
|
|
separate_build_dir = True
|
|
|
|
preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
|
|
configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
|
|
configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
|
|
|
|
modextravars = {
|
|
'MOLCAS': '%(installdir)s',
|
|
'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas',
|
|
'MOLCAS_SOURCE': '%(installdir)s',
|
|
}
|
|
|
|
sanity_check_paths = {
|
|
'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe',
|
|
'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe',
|
|
'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe',
|
|
'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe',
|
|
'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe',
|
|
'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe',
|
|
'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe',
|
|
'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'],
|
|
'dirs': ['data/', 'basis_library/'],
|
|
}
|
|
|
|
moduleclass = 'chem'
|