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new file: a/ANN/ANN-1.1.2-GCC-12.2.0.eb new file: c/Cgicc/Cgicc-3.2.19-GCC-12.2.0.eb new file: c/CoordgenLibs/CoordgenLibs-3.0.1-gompi-2022b.eb new file: c/c-blosc/c-blosc-1.21.0-GCC-10.2.0.eb new file: f/FastCGI/FastCGI-2.4.2-GCC-12.2.0.eb new file: g/GDB/GDB-12.1-GCCcore-11.3.0.eb new file: g/GDB/GDB-13.2-GCCcore-12.2.0.eb new file: g/GMP/GMP-6.2.1.eb new file: g/gompi/gompi-2020d.eb new file: g/gperftools/gperftools-2.10-GCCcore-12.2.0.eb new file: h/HDF5/HDF5-1.12.0-gompi-2020d.eb modified: h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb new file: i/ISL/ISL-0.24-GCCcore-12.2.0.eb new file: i/ISL/ISL-0.24.eb new file: j/JsonCpp/JsonCpp-1.9.5-GCCcore-12.2.0.eb new file: k/kim-api/kim-api-2.3.0-GCCcore-11.2.0.eb modified: l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb new file: l/LEMON/LEMON-1.3.1-GCC-12.2.0.eb new file: m/MPC/MPC-1.2.1-GCCcore-12.2.0.eb new file: m/MPC/MPC-1.2.1.eb new file: m/MPFR/MPFR-4.1.0-GCCcore-12.2.0.eb new file: m/maeparser/maeparser-1.3.0-gompi-2022b.eb new file: m/makeinfo/makeinfo-6.8-GCCcore-12.2.0.eb new file: o/OpenBabel/OpenBabel-3.1.1-gompi-2022b.eb new file: o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0-CUDA-12.2.0.eb modified: o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb new file: o/openPMD-api/openPMD-api-0.14.4-gompi-2020d.eb new file: p/PNGwriter/PNGwriter-0.7.0-GCC-10.2.0.eb new file: s/SWIG/SWIG-4.0.2-GCCcore-12.2.0.eb
53 lines
1.6 KiB
Plaintext
53 lines
1.6 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = "CMakeMake"
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name = 'OpenBabel'
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version = '3.1.1'
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homepage = 'https://openbabel.org'
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description = """Open Babel is a chemical toolbox designed to speak the many
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languages of chemical data. It's an open, collaborative project allowing anyone
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to search, convert, analyze, or store data from molecular modeling, chemistry,
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solid-state materials, biochemistry, or related areas."""
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toolchain = {'name': 'gompi', 'version': '2022b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'optarch': False}
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source_urls = [GITHUB_LOWER_SOURCE]
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sources = ['%%(namelower)s-%s.tar.gz' % version.replace('.', '-')]
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checksums = ['c97023ac6300d26176c97d4ef39957f06e68848d64f1a04b0b284ccff2744f02']
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builddependencies = [
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('CMake', '3.24.3'),
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]
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dependencies = [
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('zlib', '1.2.12'),
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('libxml2', '2.10.3'),
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('Eigen', '3.4.0'),
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('RapidJSON', '1.1.0'),
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('cairo', '1.17.4'), # optional: for .png output
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('Boost', '1.81.0'),
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('maeparser', '1.3.0'),
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('CoordgenLibs', '3.0.1'),
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]
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configopts = '-DBoost_INCLUDE_DIR=$EBROOTBOOST/include -DBoost_LIBRARY_DIR_RELEASE=$EBROOTBOOST/lib '
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configopts += '-DENABLE_OPENMP=ON '
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# OpenBabel-3.1.1 creates directories named 3.1.0, which leads to BABEL_LIBDIR and BABEL_DATDIR
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# (set in the easyblock) having invalid values. Work around this with some symlinks.
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postinstallcmds = [
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'ln -s %(installdir)s/lib/openbabel/3.1.0 %(installdir)s/lib/openbabel/%(version)s',
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'ln -s %(installdir)s/share/openbabel/3.1.0 %(installdir)s/share/openbabel/%(version)s',
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]
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runtest = 'test'
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moduleclass = 'chem'
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