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new file: b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb new file: c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb new file: g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb new file: m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb new file: m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb new file: p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb new file: p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb new file: q/qcengine/qcengine-0.24.1-foss-2021b.eb new file: q/qcengine/qcengine-0.24.1-psi4.patch new file: q/qcengine/qcengine-0.26.0-foss-2021b.eb new file: q/qcengine/qcengine-0.26.0-psi4.patch new file: s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb deleted: c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb
50 lines
1.4 KiB
Plaintext
50 lines
1.4 KiB
Plaintext
# IT4Innovations 2023
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# JK
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# J. Sassmannshausen (Imperial College London/UK)
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easyblock = 'CMakeMake'
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name = 'gau2grid'
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version = '2.0.7'
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local_lmax = 5
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# custom configuration, to be used as dependency for PSI4
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versionsuffix = '-lmax-%s-psi4' % local_lmax
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homepage = 'https://github.com/dgasmith/gau2grid'
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description = """A collocation code for computing gaussians on a grid of the form:
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out_Lp = x^l y^m z^n \\sum_i coeff_i e^(exponent_i * (|center - p|)^2)
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Where the returned matrix dimension are the angular momentum (L) by number of
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requested points (p)."""
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toolchain = {'name': 'foss', 'version': '2022a'}
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source_urls = ['https://github.com/dgasmith/gau2grid/archive']
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sources = ['v%(version)s.tar.gz']
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checksums = ['66e7205646e1e3685e5dd4eea8281fc92b0b8b45ce97ae24b72a09e15a3fd62f']
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builddependencies = [
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('CMake', '3.23.1'),
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]
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dependencies = [
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('Python', '3.10.4'),
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('SciPy-bundle', '2022.05'),
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]
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# preventing system Python to be picked up:
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local_common_configopts = '-DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python -DMAX_AM=%s' % local_lmax
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# perform iterative build to get both static and shared libraries
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configopts = [
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local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
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]
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sanity_check_paths = {
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'files': ['lib/libgg.a', 'lib/libgg.%s' % SHLIB_EXT],
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'dirs': ['include', 'share'],
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}
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moduleclass = 'chem'
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