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64 lines
1.6 KiB
Plaintext
64 lines
1.6 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'CMakeMake'
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name = 'OpenMolcas'
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version = '23.06'
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versionsuffix = '-noGA'
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homepage = "https://gitlab.com/Molcas/OpenMolcas"
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description = "OpenMolcas is a quantum chemistry software package"
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toolchain = {'name': 'intel', 'version': '2022a'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
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sources = ["OpenMolcas-v%(version)s.tar.gz"]
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patches = [
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'OpenMolcas-21.06_mcpdft_deps.patch',
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#'OpenMolcas-22.06-increase_MxShll.patch',
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]
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checksums = [
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{'OpenMolcas-v23.06.tar.gz': 'fe0299ed39af6e84f249f91452c411f9845c9ae4a0ce78641c867dea8056f280'},
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{'OpenMolcas-21.06_mcpdft_deps.patch': '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a'},
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#{'OpenMolcas-22.06-increase_MxShll.patch': 'e2588bca3d60f0681f6569aedb287166cead3934f02bc41f8daa9ede8dad98e8'},
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]
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builddependencies = [('CMake', '3.23.1')]
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dependencies = [
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('HDF5', '1.12.2'),
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('Python', '3.10.4'),
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]
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build_shared_libs = True
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_copts = [
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'-DLINALG=MKL',
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'-DMKLROOT=$MKLROOT',
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'-DOPENMP=ON',
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'-DTOOLS=ON',
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'-DFDE=ON',
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'-DMPI=OFF',
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'-DGA=OFF',
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]
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configopts = ' '.join(_copts)
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modextrapaths = {'PATH': ''}
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modextravars = {
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'MOLCAS': '%(installdir)s',
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'MOLCAS_DRIVER': '%(installdir)s/pymolcas',
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'MOLCAS_SOURCE': '%(installdir)s',
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}
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#sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify']
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sanity_check_paths = {
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'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,
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'sbin/help_basis', 'pymolcas'],
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'dirs': ['data/', 'basis_library/'],
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}
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moduleclass = 'chem'
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