easyconfigs-it4i/v/VASP/VASP-6.4.2-NVHPC-23.5-CUDA-12.2.0.eb

# IT4Innovations
# LK 2023

easyblock = 'MakeCp'

name = 'VASP'
version = '6.4.2'
local_cudaversion = '12.2.0'
versionsuffix = '-CUDA-%s' % local_cudaversion

homepage = 'https://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.

This is a GPU-enabled build.

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 the ID of your VASP license, list of authorized users for whom you require access,
and their email which is associated with your license (use only https://support.it4i.cz/rt).
We are responsible for verifying your licenses.
"""

toolchain = {'name': 'NVHPC', 'version': '23.5'}
toolchainopts = {'pic': 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-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
checksums = [
    {'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
    {'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
     'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
]

dependencies = [
    ('OpenMPI', '4.1.5', '-CUDA-12.2.0'),
    ('FFTW.MPI', '3.3.10', '-CUDA-12.2.0'),
    ('FFTW', '3.3.10', '-CUDA-12.2.0'),
    ('imkl', '2022.2.1', '', True),
    ('ScaLAPACK', '3.0', '-CUDA-12.2.0'),
    ('HDF5', '1.14.0'),
    ('QD', '2.3.17'),
]

prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./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')
add_property('arch', 'gpu')
"""


moduleclass = 'chem'