mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
8a30a3c673
new file: a/Autoconf/Autoconf-2.71-foss-2022b.eb new file: a/Automake/Automake-1.15.eb new file: a/Automake/Automake-1.16.eb new file: a/Autotools/Autotools-20180311-foss-2022b.eb new file: b/Boost/Boost-1.77.0-foss-2022b.eb new file: c/CMake/CMake-3.20.1-foss-2022b.eb new file: c/cURL/cURL-7.76.0-foss-2022b.eb new file: f/Firefox/Firefox-127.0.1.eb modified: f/Firefox/Firefox-44.0.2.eb new file: g/GCC/GCC-13.2.0-foss-2022b.eb new file: g/GCCcore/GCCcore-13.2.0-foss-2022b.eb modified: g/GMP/GMP-6.1.2.eb new file: h/HDF5/HDF5-1.14.0-iimpi-2023a.eb new file: j/JupyterLab/JupyterLab-4.2.0-GCCcore-13.2.0.eb new file: j/jupyter-server/jupyter-server-2.14.0-GCCcore-13.2.0.eb modified: l/libffi/libffi-3.2.1.eb modified: l/libreadline/libreadline-8.0.eb new file: l/libxc/libxc-6.2.2-NVHPC-24.3-CUDA-12.3.0.eb new file: n/ncurses/ncurses-6.2-foss-2022b.eb new file: o/OpenVDB/OpenVDB-11.0.0-foss-2022b-Python-3.10.8.eb new file: o/OpenVDB/OpenVDB-11.0.0-foss-2022b-Python-3.9.9.eb new file: o/OpenVDB/OpenVDB-11.0.0-foss-2022b.eb new file: p/Python/Python-3.11.5-foss-2022b.eb new file: p/Python/Python-3.9.9.eb modified: s/SQLite/SQLite-3.27.2.eb modified: t/Tcl/Tcl-8.6.9.eb new file: t/TurboVNC/TurboVNC-3.1.1-GCCcore-13.2.0.eb new file: z/zlib/zlib-1.2.10-foss-2022b.eb new file: z/zlib/zlib-1.2.11-foss-2022b.eb
58 lines
2.0 KiB
Plaintext
58 lines
2.0 KiB
Plaintext
# IT4Innovations
|
|
# lK 2024
|
|
|
|
easyblock = 'CMakeMake'
|
|
|
|
name = 'libxc'
|
|
version = '6.2.2'
|
|
|
|
homepage = 'https://libxc.gitlab.io'
|
|
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
|
|
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
|
|
|
|
toolchain = {'name': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
|
|
import os
|
|
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
|
toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
|
|
else:
|
|
toolchainopts = {'opt': True}
|
|
|
|
source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
|
|
sources = [SOURCE_TAR_GZ]
|
|
checksums = [('d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f',
|
|
'3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc')]
|
|
|
|
builddependencies = [
|
|
('CMake', '3.24.3', '', ('GCCcore', '12.2.0')),
|
|
('Perl', '5.36.0', '', ('GCCcore', '12.2.0')),
|
|
]
|
|
|
|
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
|
|
|
|
# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
|
|
# (like ABINIT, which requires "3rd derivatives of energy")
|
|
# see also https://github.com/pyscf/pyscf/issues/1103
|
|
local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
|
|
|
|
# perform iterative build to get both static and shared libraries
|
|
configopts = [
|
|
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
|
|
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
|
|
]
|
|
|
|
# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
|
|
# this is required when RPATH linking is used
|
|
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
|
|
|
|
runtest = 'test'
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/xc-info'] +
|
|
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
|
|
'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/Libxc'],
|
|
}
|
|
|
|
sanity_check_commands = ['xc-info 1']
|
|
|
|
moduleclass = 'chem'
|