mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
a2bb6c8760
new file: d/DFT-D4/DFT-D4-3.6.0-intel-2022b-Python-3.10.8.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb modified: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: f/Forge/Forge-23.0.2.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-12.2.0.eb modified: p/PyTorch/PyTorch-1.11.0-fosscuda-2020b.eb modified: v/VASP/VASP-6.2.0-intel-2020b.eb new file: v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb new file: w/Wannier90/Wannier90-3.1.0-intel-2022b-serial.eb
61 lines
2.2 KiB
Plaintext
61 lines
2.2 KiB
Plaintext
# IT4Innovations 2021
|
|
# LK
|
|
|
|
easyblock = 'MakeCp'
|
|
|
|
name = 'VASP'
|
|
version = '6.2.0'
|
|
versionsuffix = '-mkl=sequential'
|
|
|
|
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.
|
|
|
|
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 to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020b'}
|
|
toolchainopts = {'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.tgz']
|
|
|
|
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
|
|
|
|
# DFTD4
|
|
prebuildopts += 'echo "#DFTD4"'
|
|
prebuildopts += 'echo "CPP_OPTIONS += -DDFTD4 " >> makefile.include && '
|
|
prebuildopts += 'echo "DFTD4_ROOT ?= /path/to/your/dft4/installation" >> makefile.include && '
|
|
prebuildopts += 'echo "LLIBS += -L$(DFTD4_ROOT)/build -ldftd4" >> makefile.include && '
|
|
prebuildopts += 'echo "INCS += -I$(DFTD4_ROOT)/libdftd4.a.p" >> makefile.include && '
|
|
|
|
|
|
# Makefile uses LIBS as a list of folders
|
|
prebuildopts += 'unset LIBS && '
|
|
|
|
_targets = ['std', 'gam', 'ncl']
|
|
|
|
buildopts = '%s ' % ' '.join(_targets)
|
|
buildopts += 'FCL="$MPIF90" DEBUG="$FFLAGS" OFLAG="$FFLAGS" OFLAG_1="${FFLAGS/O2/O1}" OFLAG_2="$FFLAGS" '
|
|
buildopts += 'OFLAG_3="${FFLAGS/O2/O3}" CFLAGS_LIB="$CFLAGS" FFLAGS_LIB="$FFLAGS" BLAS="$LIBBLAS" '
|
|
buildopts += 'LAPACK="$LIBLAPACK" BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
|
|
|
|
# https://www.vasp.at/wiki/index.php/Validation_tests
|
|
runtest = 'test'
|
|
|
|
parallel = 1
|
|
|
|
files_to_copy = [(['bin/vasp_' + x for x in _targets], 'bin')]
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/vasp_' + x for x in _targets],
|
|
'dirs': []
|
|
}
|
|
|
|
modluafooter = 'add_property("state","license")'
|
|
|
|
moduleclass = 'chem'
|