mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
2f1e8aefc7
new file: a/AOCC/AOCC-4.2.0-GCCcore-12.2.0.eb new file: a/AOCL/AOCL-4.2.0-CCcore-12.2.0.eb new file: a/ASE/ASE-3.22.1-gfbf-2023b.eb new file: a/apptainer/apptainer-1.3.1.eb modified: b/BEEF/BEEF-0.1.1-intel-2020a.eb modified: d/DFT-D4/DFT-D4-3.6.0-intel-2022b-Python-3.10.8.eb new file: d/DFT-D4/DFT-D4-3.6.0-intel-2023b-Python-3.11.5.eb new file: e/ELPA/ELPA-2023.11.001-intel-2023b.eb new file: f/FFTW.MPI/FFTW.MPI-3.3.10-NVHPC-24.1-CUDA-12.4.0.eb new file: f/FFTW.MPI/FFTW.MPI-3.3.10-NVHPC-24.3-CUDA-12.3.0.eb new file: f/FFTW/FFTW-3.3.10-NVHPC-24.1-CUDA-12.4.0.eb new file: f/FFTW/FFTW-3.3.10-NVHPC-24.3-CUDA-12.3.0.eb modified: f/FFTW/FFTW-3.3.8.eb new file: f/Forge/Forge-23.1.2.eb new file: f/ffnvcodec/ffnvcodec-11.1.5.2.eb new file: f/ffnvcodec/ffnvcodec-12.0.16.0.eb new file: g/GDRCopy/GDRCopy-2.4.1-GCCcore-12.2.0.eb modified: g/GROMACS/GROMACS-2024-foss-2022a-CUDA-12.0.0-v2.eb modified: g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb modified: g/gettext/gettext-0.19.4.eb new file: h/HDF5/HDF5-1.14.0-iimpi-2022b.eb new file: h/HDF5/HDF5-1.14.3-NVHPC-24.1-CUDA-12.4.0.eb new file: h/HDF5/HDF5-1.14.3-NVHPC-24.3-CUDA-12.3.0.eb new file: h/HDF5/HDF5-1.14.3-iimpi-2023b.eb new file: i/impi/impi-2021.8.0-intel-compilers-2023.0.0.eb new file: l/libxc/libxc-5.2.3-GCC-11.3.0.eb new file: m/METIS/METIS-5.1.0-GCCcore-13.2.0.eb new file: n/NCCL/NCCL-2.21.5-GCCcore-12.2.0-CUDA-12.3.0.eb new file: n/NCCL/NCCL-2.21.5-GCCcore-12.2.0-CUDA-12.4.0.eb new file: n/NVHPC/NVHPC-24.1-CUDA-12.3.0.eb new file: n/NVHPC/NVHPC-24.1-CUDA-12.4.0.eb new file: n/NVHPC/NVHPC-24.3-CUDA-12.3.0.eb modified: n/ncurses/ncurses-6.1.eb new file: n/nvompi/nvompi-2024.1.eb new file: n/nvompi/nvompi-2024.3.eb modified: o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.11-CUDA-12.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.6-NVHPC-24.1-CUDA-12.4.0.eb new file: o/OpenMPI/OpenMPI-4.1.6-NVHPC-24.3-CUDA-12.3.0.eb deleted: o/OpenSSL/OpenSSL-1.0.2n.eb deleted: o/OpenSSL/OpenSSL-1.1-test.eb deleted: o/OpenSSL/OpenSSL-1.1.eb new file: p/Python/Python-3.11.5-GCCcore-13.2.0-TB2J.eb new file: p/Python/Python-3.11.5-GCCcore-13.2.0.eb new file: q/QD/QD-2.3.17-NVHPC-24.1-CUDA-12.4.0.eb new file: q/QD/QD-2.3.17-NVHPC-24.3-CUDA-12.3.0.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-24.1-CUDA-12.4.0.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-24.3-CUDA-12.3.0.eb new file: s/Siesta/Siesta-5.0.0-beta1-foss-2023b.eb new file: s/scikit-build-core/scikit-build-core-0.5.0-GCCcore-13.2.0.eb new file: s/spglib-python/spglib-python-2.1.0-gfbf-2023b.eb modified: s/squashfs-tools/squashfs-tools-4.3.eb deleted: t/TB2J/TB2J-7.1.1-Python-3.8.6-GCCcore-10.2.0.eb new file: u/UCC-CUDA/UCC-CUDA-1.3.0-GCCcore-12.2.0-CUDA-12.3.0.eb new file: u/UCC-CUDA/UCC-CUDA-1.3.0-GCCcore-12.2.0-CUDA-12.4.0.eb new file: u/UCC-CUDA/UCC-CUDA-1.3.0_cuda_12_mem_ops.patch new file: u/UCC-CUDA/UCC-CUDA-1.3.0_link_against_existing_UCC_libs.patch new file: u/UCC/UCC-1.3.0-GCCcore-12.2.0.eb modified: u/UCX-CUDA/UCX-CUDA-1.14.1-GCCcore-11.3.0-CUDA-12.2.0.eb modified: u/UCX-CUDA/UCX-CUDA-1.14.1-GCCcore-12.2.0-CUDA-12.2.0.eb new file: u/UCX-CUDA/UCX-CUDA-1.16.0-GCCcore-12.2.0-CUDA-12.3.0.eb new file: u/UCX-CUDA/UCX-CUDA-1.16.0-GCCcore-12.2.0-CUDA-12.4.0.eb modified: u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb modified: u/UCX/UCX-1.14.1-GCCcore-12.2.0.eb modified: u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb new file: u/UCX/UCX-1.15.0-GCCcore-13.2.0.eb new file: u/UCX/UCX-1.16.0-GCCcore-12.2.0.eb modified: v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-vtst-karolina.eb new file: v/VASP/VASP-5.4.4-intel-2022b.eb modified: v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-vtst-karolina.eb new file: v/VASP/VASP-6.4.2-NVHPC-23.11-CUDA-12.4.0.eb new file: v/VASP/VASP-6.4.2-NVHPC-24.3-CUDA-12.3.0.eb new file: v/VASP/VASP-6.4.2-intel-2022b.eb new file: v/VASP/VASP-6.4.2-intel-2023b-DFT-D4.eb new file: v/VSCode/VSCode-1.85.0.eb new file: w/Wannier90/Wannier90-3.1.0-intel-2023b-serial.eb new file: x/XALT/XALT-3.0.2.eb modified: x/XZ/XZ-5.2.5-GCCcore-9.3.0.eb
71 lines
2.8 KiB
Plaintext
71 lines
2.8 KiB
Plaintext
# IT4Innovations
|
|
# LK 2024
|
|
|
|
easyblock = 'MakeCp'
|
|
|
|
name = 'VASP'
|
|
version = '6.4.2'
|
|
versionsuffix = "-DFT-D4"
|
|
|
|
homepage = 'http://www.vasp.at'
|
|
docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
|
|
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 an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
|
|
|
|
Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2023b'}
|
|
|
|
# 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']
|
|
#patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
|
|
checksums = [
|
|
{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
|
|
{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
|
|
'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
|
|
]
|
|
|
|
# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
|
|
# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
|
|
dependencies = [
|
|
('HDF5', '1.14.3'),
|
|
('Wannier90', '3.1.0', '-serial'),
|
|
('DFT-D4', '3.6.0', '-Python-3.11.5'),
|
|
]
|
|
|
|
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
|
|
|
# DFTD4
|
|
prebuildopts += 'echo "" >> makefile.include &&'
|
|
prebuildopts += 'echo "#DFTD4" >> makefile.include && '
|
|
prebuildopts += 'echo "CPP_OPTIONS += -DDFTD4 " >> makefile.include && '
|
|
prebuildopts += 'echo "DFTD4_ROOT ?= $EBROOTDFTMIND4 " >> makefile.include && '
|
|
prebuildopts += 'echo "LLIBS += $( shell pkg-config --libs dftd4) -ldftd4 " >> makefile.include && '
|
|
prebuildopts += 'echo "INCS += $( shell pkg-config ---flags dftd4)" >> makefile.include && '
|
|
|
|
# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
|
|
import os
|
|
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
|
prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
|
|
prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
|
|
|
|
# VASP uses LIBS as a list of folders
|
|
prebuildopts += 'unset LIBS && '
|
|
|
|
buildopts = 'std gam ncl '
|
|
|
|
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'
|