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28d1706c8a
new file: g/GlobalArrays/GlobalArrays-5.8-intel-2021a.eb new file: h/HDF5/HDF5-1.13.1-gompi-2022a.eb new file: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb new file: o/OpenMolcas/OpenMolcas-22.06-intel-2021a.eb new file: v/VASP/VASP-6.3.1-foss-2022a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb new file: w/Wannier90/Wannier90-3.1.0-foss-2022a-serial.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-cluster-independent.patch deleted: v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential.eb
59 lines
1.6 KiB
Plaintext
59 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': '2021a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
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else:
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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 = ['OpenMolcas-21.06_mcpdft_deps.patch']
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checksums = [
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'45daca1e6465d59a43479d5509315bca9c19dedbb0a2d4bb4f26f0b443b7670d', # OpenMolcas-v22.06.tar.gz
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'708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a', # OpenMolcas-21.06_mcpdft_deps.patch
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]
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dependencies = [
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('GlobalArrays', '5.8'),
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('HDF5', '1.10.7'),
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('Python', '3.9.5'),
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('CheMPS2', '1.8.9'),
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]
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builddependencies = [('CMake', '3.20.1')]
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separate_build_dir = 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 += '-DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
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configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
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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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