# IT4Innovations 2023
# JK

easyblock = 'MakeCp'

name = 'VASP'
version = '6.3.2'

homepage = 'http://www.vasp.at'
docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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 an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.

Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""

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-6.3.2-intel-2021b-adjust-makefile.patch']
checksums = [
    {'vasp.6.3.2.tgz': 'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a'},
    {'VASP-6.3.2-intel-2021b-adjust-makefile.patch':
     '007efcd2c0ba05145615c6df21726d6f95460fae2ed7f7478349f09e14023676'},
]

# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. 
dependencies = [
    ('HDF5', '1.12.1', '-parallel'),
    ('Wannier90', '3.1.0', '-serial'),
]

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

# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '

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

buildopts = 'std gam ncl '

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 = 'chem'
