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https://code.it4i.cz/sccs/easyconfigs-it4i.git
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863f26e6c1
new file: o/OpenMolcas/OpenMolcas-22.06-increase_MxShll.patch new file: o/OpenMolcas/OpenMolcas-22.06-intel-2022a.eb deleted: g/GROMACS/GROMACS-2020.3-foss-2020b-PLUMED-2.7.3.eb
56 lines
1.6 KiB
Plaintext
56 lines
1.6 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'CMakeMake'
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name = 'OpenMolcas'
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version = '22.06'
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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-v22.06.tar.gz': '45daca1e6465d59a43479d5509315bca9c19dedbb0a2d4bb4f26f0b443b7670d'},
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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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('GlobalArrays', '5.8.1'),
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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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preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
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configopts = '-DLINALG=MKL -DMKLROOT=$MKLROOT '
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configopts += '-DMPI=ON -DOPENMP=ON -DGA=ON '
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configopts += '-DTOOLS=ON -DFDE=ON'
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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_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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