VASP-5.4.4-intel-2022a.eb

# Built with EasyBuild version 4.2.2 on 2020-08-19_14-24-14
easyblock = 'MakeCp'

name = 'VASP'
version = '5.4.4'

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': 'intel', 'version': '2022a'}
toolchainopts = {'usempi': True}

# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
# VTST tools are downloaded from: http://theory.cm.utexas.edu/vtsttools/
sources = ['%(namelower)s.%(version)s.tar.gz',
           {'filename': 'vtstcode.tar.gz', 'extract_cmd': 'tar -xzf %s -C %(namelower)s.%(version)s/src --strip 1'},
           {'filename': 'potpaw_LDA.54.tar.gz', 'extract_cmd': 'mkdir -p %(namelower)s.%(version)s/lib/potpaw_LDA && tar -xzf %s -C %(namelower)s.%(version)s/lib/potpaw_LDA'},
           {'filename': 'potpaw_PBE.54.tar.gz', 'extract_cmd': 'mkdir -p %(namelower)s.%(version)s/lib/potpaw_PBE && tar -xzf %s -C %(namelower)s.%(version)s/lib/potpaw_PBE'}]

patches = ['%(namelower)s.%(version)s-vtst.patch']

checksums = [
    '5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3',  # vasp.5.4.4.tar.gz
    '83241ae5857f04a465d4547c6cd22a97f59962d0186533a735dfcf7fb8b9c45a',  # vtstcode.tar.gz
    '22d91296ccad40cebffacf1bc648b01c5efa3139410b9709b1e8aaa530fd4edc',  # potpaw_LDA.54.tar.gz
    'bf6d2a7ea571b6d6adf4fb2454dcf93c40f808fe4711207630d4c323954a5391',  # potpaw_PBE.54.tar.gz
    '642a6af7ad2fecebe37294f4af44aab54593693c94c70ea0f18e5b8d639bde60',  # vasp.5.4.4-vtst.patch
]

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

# path to libfftw3xf_intel.a is hardcoded in makefile.include
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '

# remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK
#prebuildopts += 'sed -i "s|-mkl||" makefile.include && '
# Massage the mkl flag to be multithreaded:
prebuildopts += 'sed -i "s/-mkl=sequential/-mkl=cluster/" makefile.include && '

# Setting more aggressive code opt - see https://github.com/easybuilders/easybuild-easyconfigs/pull/5680
#prebuildopts += 'sed  -i "s/^\(OFLAG *= *\).*$/\\1\$(OPTFLAGS)/" makefile.include && '
prebuildopts += 'sed  -i "/^OFLAG      =/s/O2/O3 -ffreestanding -march=core-avx2 -ip -lp64 -liomp5 -static-intel/" makefile.include && '

## Add VTST tools - moved to patch file for simplicity ##
# #Code change in the VASP main.F file
# prebuildopts += 'sed -i "/CALL CHAIN_FORCE/{N; s/LATT_CUR%A/TSIF,LATT_CUR%A/}" src/main.F && '
# #Add VTST code to SOURCE list - moved to patch file for simplicity
# prebuildopts += 'sed -i "s/^\(.*\)\(chain.o.*\)$/\\1bfgs.o  dynmat.o  instanton.o  lbfgs.o  sd.o  cg.o  dimer.o  bbm.o  fire.o  lanczos.o  neb.o  qm.o  opt.o \\2/" src/.objects && '
# #prebuildopts += 'sed -i "/^.*chain.o.*$/i\\\\\tbfgs.o \\\\\ \\n\\tdynmat.o \\\\\ \\n\\tinstanton.o \\\\\ \\n\\tlbfgs.o \\\\\ \\n\\tsd.o \\\\\ \\n\\tcg.o \\\\\ \\n\\tdimer.o \\\\\ \\n\\tbbm.o \\\\\ \\n\\tfire.o \\\\\ \\n\\tlanczos.o \\\\\ \\n\\tneb.o \\\\\ \\n\\tqm.o \\\\\ \\n\\topt.o \\\\\ " src/.objects && '

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

buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'

parallel = 1

#files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin'), 'lib', 'makefile.include']
files_to_copy = ['bin', 'lib', 'makefile.include']

sanity_check_paths = {
    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
    'dirs': []
}

moduleclass = 'phys'