Commit bc4478e8 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: v/VASP/VASP-5.4.1-24Jun15-intel-2017c.eb

parent 86117bbb
Pipeline #5608 passed with stage
in 17 seconds
# IT4Innovations 2018
easyblock = 'MakeCp'
name = 'VASP'
version = '5.4.1'
versionsuffix = '-24Jun15'
homepage = ''
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.
To use VASP, You need academic licenses from University of Wiena. Follow the instructions
Then send us please a list of authorized users and their ID for which you need this access. Please use only We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'pic': True, 'usempi': True}
# Vasp is proprietary software, see on
# how to get access to the code
sources = ['vasp.5.4.1.tar.gz']
dependencies = [
('FFTW', '3.3.7', '', ('GCC', '6.3.0-2.27')),
('zlib', '1.2.11', '', True),
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 && '
# remove mkl flag to prevent mixing dynamic libs with the static libs in
prebuildopts += 'sed -i "s|-mkl||" makefile.include && '
# VASP uses LIBS as a list of folders
prebuildopts += 'unset LIBS && '
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'
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