# IT4Innovations
# LK 2022

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 local_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 https://www.vasp.at/index.php/faqs.

Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""

toolchain = {'name': 'intel', 'version': '2020b'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
else:
   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', '3.3.8'),
    ('zlib', '1.2.11'),
]

prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '

# AMD/intel cpu
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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
# LIBBLACS/SCALAPACK
prebuildopts += 'sed -i "s|-mkl||" makefile.include && '

# VASP uses LIBS as a list of folders
prebuildopts += 'unset LIBS && '

buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'

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'