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45 lines
1.1 KiB
Plaintext
45 lines
1.1 KiB
Plaintext
# IT4Innovations 2018
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easyblock = 'CMakeMake'
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name = 'ChronusQ'
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version = '20180802'
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homepage = 'https://github.com/liresearchgroup/chronusq_public'
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description = """ChronusQ is a high-performance computational chemistry software package
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with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods."""
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toolchain = {'name': 'foss', 'version': '2017a'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
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sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip']
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dependencies = [
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('HDF5', '1.10.1'),
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('Boost', '1.66.0', '-Py-2.7'),
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('Eigen', '3.3.3', '', True),
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('mkl', '2017.4.239', '', True),
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]
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builddependencies = [
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('CMake', '3.9.0', '', True),
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]
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maxparallel = 1
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prebuildopts = 'bin/buildlibint 28 && '
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configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
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configopts += "-DBOOST_ROOT=$EBROOTBOOST "
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configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
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configopts += "-DOPENBLAS_TARGET=HASWELL "
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#configopts += "-DCQ_ENABLE_MPI=ON "
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sanity_check_paths = {
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'files': [],
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'dirs': ['bin']
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}
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moduleclass = 'chem'
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