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48 lines
1.0 KiB
Plaintext
48 lines
1.0 KiB
Plaintext
# IT4Innovation
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# BS 2024
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easyblock = 'CMakeMake'
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name = 'PCMSolver'
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version = '1.1.4'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://pcmsolver.readthedocs.org'
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description = """An API for the Polarizable Continuum Model."""
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toolchain = {'name': 'intel', 'version': '2021b'}
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toolchainopts = {'cstd': 'c99'}
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source_urls = ['https://github.com/PCMSolver/pcmsolver/archive/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['e20d6e984cdb2795351714c2659c71d69fede9ebf159435fc7a0fdf897981ee9']
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dependencies = [
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('Python', '3.9.6'),
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('zlib', '1.2.11'),
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('Boost', '1.72.0', versionsuffix),
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]
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builddependencies = [
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('CMake', '3.22.1'),
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('Eigen', '3.3.9'),
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]
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configopts = '-DEIGEN3_ROOT=$EBROOTEIGEN'
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configopts += ' -DCMAKE_CXX_FLAGS="$CXXFLAGS $LIBLAPACK_MT -DEIGEN_USE_MKL_ALL"'
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separate_build_dir = True
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runtest = 'test'
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postinstallcmds = ["chmod +x %(installdir)s/bin/pcmsolver.py"]
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sanity_check_paths = {
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'files': ['bin/pcmsolver.py', 'lib/libpcm.a', 'lib/libpcm.%s' % SHLIB_EXT],
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'dirs': ['include']
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}
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moduleclass = 'chem'
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