# IT4Innovations 2022
# JK

easyblock = 'MakeCp'

name = 'VASP'
version = '6.3.1'
versionsuffix = '-test'

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.

This is a customized compilation which includes HDF5 library and an interface to Wannier90.

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': '2021b'}
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 = ['%(namelower)s.%(version)s.tgz']
patches = ['VASP-6.3.1-HDF5-WANNIER.patch']
checksums = [
    '113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66',  # vasp.6.3.1.tgz
    '5da3eda9adbf29554070f839fe770a7b64494a3e60d2fd1040d577a620fa046d',  # VASP-6.3.1-HDF5-WANNIER.patch
]

dependencies = [
    ('HDF5', '1.12.1', '-parallel'),
    ('Wannier90', '3.1.0', '-serial'),
]

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

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

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

buildopts = 'std gam ncl ' # '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': []
}

modluafooter = 'add_property("state","license")'

moduleclass = 'phys'