VASP/6.3.0-cpeGNU-21.12 (VASP-6.3.0-cpeGNU-21.12.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/v/VASP/VASP-6.3.0-cpeGNU-21.12.eb. The corresponding module would be VASP/6.3.0-cpeGNU-21.12.
# Based on CSCS VASP easyconfig by Luca Marsella
# Adapted for LUMI by Peter Larsson
easyblock = 'MakeCp'
name = 'VASP'
version = '6.3.0'
homepage = 'http://www.vasp.at'
description = 'The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.'
toolchain = { 'name': 'cpeGNU', 'version': '21.12' }
toolchainopts = {'usempi': True, 'openmp' : True }
sources = ['vasp.6.3.0.tgz']
dependencies = [
('Wannier90','3.1.0'),
('DFTD4','3.3.0'),
('cray-fftw', EXTERNAL_MODULE),
('cray-hdf5', EXTERNAL_MODULE),
]
# Just copy in fully patched makefile.include
patches = [('makefile.include.%(name)s-%(version)s-%(toolchain_name)s-%(toolchain_version)s','%(builddir)s/%(namelower)s.%(version)s')]
# No checksum for makefile.include to simplify editing and recompiling
checksums = [
'adcf83bdfd98061016baae31616b54329563aa2739573f069dd9df19c2071ad3', # vasp.6.3.0.tgz
]
prebuildopts = 'mv makefile.include.%(name)s-%(version)s-%(toolchain_name)s-%(toolchain_version)s makefile.include && unset LIBS && '
buildopts = "std gam ncl"
# Parallel building is still not working
parallel = 1
files_to_copy = [(['bin/vasp_std','bin/vasp_gam','bin/vasp_ncl'],'bin')]
sanity_check_paths = { 'files': ['bin/vasp_std'], 'dirs': [] }
moduleclass = 'phys'