mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
f5901de193
modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb new file: v/VASP/VASP-6.3.2-intel-2021b-adjust-makefile.patch new file: v/VASP/VASP-6.3.2-intel-2021b.eb
73 lines
2.1 KiB
Plaintext
73 lines
2.1 KiB
Plaintext
# IT4Innovations 2022
|
|
# JK
|
|
|
|
easyblock = 'MakeCp'
|
|
|
|
name = 'VASP'
|
|
version = '6.3.2'
|
|
local_cudaversion = '11.6.0'
|
|
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': '22.2'}
|
|
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-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch']
|
|
checksums = [
|
|
{'vasp.6.3.2.tgz': 'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a'},
|
|
{'VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch':
|
|
'397bb216387c7817c052d7224be0c1712e44830e4b66c3843e064e547ccdc0ab'},
|
|
]
|
|
|
|
dependencies = [
|
|
('OpenMPI', '4.1.2', versionsuffix),
|
|
('FFTW.MPI', '3.3.8'),
|
|
('imkl', '2022.1.0', '', True),
|
|
('ScaLAPACK', '3.0'),
|
|
('HDF5', '1.12.1'),
|
|
('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'
|