mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
9f5cb43242
modified: v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb modified: v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb modified: v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb new file: v/VASP/VASP-5.4.4-intel-2017a.eb deleted: a/Armadillo/Armadillo deleted: v/VASP/VASP-5.4.1-24Jun15-intel-2015b-TEST.eb deleted: v/VASP/VASP-5.4.1-24Jun15-intel-2015b-UV2000.eb deleted: v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb
43 lines
1.2 KiB
Plaintext
43 lines
1.2 KiB
Plaintext
easyblock = 'MakeCp'
|
|
|
|
name = 'VASP'
|
|
version = '5.4.1'
|
|
versionsuffix = '-24Jun15'
|
|
|
|
homepage = 'http://www.vasp.at'
|
|
description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
|
|
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
|
|
from first principles."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2015b'}
|
|
toolchainopts = {'pic': True, 'usempi': True}
|
|
|
|
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
|
|
sources = ['vasp.5.4.1.tar.gz']
|
|
|
|
dependencies = [
|
|
('FFTW', '3.3.4'),
|
|
('zlib', '1.2.8'),
|
|
]
|
|
|
|
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
|
|
|
|
# path to libfftw3xf_intel.a is hardcoded in makefile.include
|
|
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
|
|
|
|
# VASP uses LIBS as a list of folders
|
|
prebuildopts += 'unset LIBS && '
|
|
|
|
buildopts = 'all BLACS="$LIBBLACS" '
|
|
|
|
parallel = 1
|
|
|
|
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
|
'dirs': []
|
|
}
|
|
|
|
moduleclass = 'phys'
|