easyconfigs-it4i/v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-vtst-karolina.eb

# IT4Innovations 2021
# LK JK

easyblock = 'MakeCp'

name = 'VASP'
version = '6.3.0'
versionsuffix = '-mkl=sequential-VTST-184'

homepage = 'http://www.vasp.at'
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 module has been modified to include the Vast Transition State Theory Tools (VTST). For more information, see https://theory.cm.utexas.edu/vtsttools/index.html.

To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.

Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible for verifying your licenses. After succesful verification You will be granted to use VASP in our enviroment."""

toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'pic': True, 'usempi': 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.vtst.tgz']
checksums = ['6d09d83ab3b678c923653f0d4d0e6b8ce2a3869708bc4d16f5711cf7f3cb7763']
# already included in the tgz
#patches = ['VASP-6.3.0-VTST-fix.patch']

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

# AMD/intel cpu
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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=sequential ||" makefile.include && '

# OFLAG      = -O2 -xAVX
prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -ip -march=znver2|" makefile.include && '

# objects add MKLROOT
prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '

prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '

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

#prebuildopts += 'exit 1'

buildopts = 'std gam ncl ' # 'BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '

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")'

moduleclass = 'chem'