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21b441f484
new file: f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb new file: g/GSL/GSL-2.6-iccifort-2020.4.304.eb new file: g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb new file: h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb new file: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb modified: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb new file: o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb new file: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb
62 lines
2.4 KiB
Plaintext
62 lines
2.4 KiB
Plaintext
# IT4Innovations
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# LK 2021
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easyblock = 'CMakeMake'
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name = 'OpenMolcas'
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version = '21.06'
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versionsuffix = '-Python-3.8.6'
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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': '2020b'}
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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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'54cf989c1e0fcb7e8927f0c64fe356b300bf3537e4868356eea47105a8a06e3a', # OpenMolcas-v21.06.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', '1.10.6', '-parallel'),
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('Python', '3.8.6', ''),
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('CheMPS2', '1.8.9'),
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]
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builddependencies = [('CMake', '3.18.4', '', True)]
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separate_build_dir = True
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preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
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configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
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configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
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modextravars = {
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'MOLCAS': '%(installdir)s',
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'MOLCAS_DRIVER': '%(installdir)s/sbin/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': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe',
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'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe',
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'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe',
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'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe',
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'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe',
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'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe',
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'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe',
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'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'],
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'dirs': ['data/', 'basis_library/'],
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}
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moduleclass = 'chem'
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