VASP/6.4.1-cpeGNU-22.12-build02 (VASP-6.4.1-cpeGNU-22.12-build02.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/v/VASP/VASP-6.4.1-cpeGNU-22.12-build02.eb. The corresponding module would be VASP/6.4.1-cpeGNU-22.12-build02.
# Based on CSCS VASP easyconfig by Luca Marsella
# Adapted for LUMI by Peter Larsson
#DOC VASP 6.4.1 with POTCAR and HDF5 I/O patches. Passes the VASP test suite.
easyblock = 'MakeCp'
name = 'VASP'
version = '6.4.1'
versionsuffix = '-build02'
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': '22.12' }
toolchainopts = {'usempi': True, 'openmp' : True }
sources = ['vasp.6.4.1.tgz']
dependencies = [
('Wannier90','3.1.0'),
('DFTD4','3.4.0'),
('libxc','6.1.0','-nofhc'),
('cray-fftw', EXTERNAL_MODULE),
('cray-hdf5-parallel', EXTERNAL_MODULE),
]
# Just copy in fully patched makefile.include
patches = [('makefile.include.%(name)s-%(version)s-%(toolchain_name)s-%(toolchain_version)s%(versionsuffix)s','%(builddir)s/vasp.6.4.1'),('POTCAR-readonly-641.patch')]
# No checksum for makefile.include to simplify editing and recompiling
checksums = [
'19694687b6e25262c21d61173ff3174e1ba83f3e1dc4070e08fa2e5be29118e5', # vasp.6.4.1.tgz
]
prebuildopts = 'mv makefile.include.%(name)s-%(version)s-%(toolchain_name)s-%(toolchain_version)s%(versionsuffix)s makefile.include && unset LIBS && '
buildopts = "DEPS=1 std gam ncl"
# Parallel building is still not working
parallel = 4
files_to_copy = [(['bin/vasp_std','bin/vasp_gam','bin/vasp_ncl'],'bin')]
sanity_check_paths = { 'files': ['bin/vasp_std'], 'dirs': [] }
moduleclass = 'phys'