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1c17ee3f13
new file: c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb new file: d/deepdiff/deepdiff-4.0.6-Py-3.6.eb new file: g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb new file: h/HDF5/HDF5-1.10.6-intel-2017c.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb new file: o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb new file: o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb new file: p/PSI4/PSI4-1.3.2_fix_cmake_release.patch new file: p/pint/Pint-0.11-Py-3.6.eb new file: p/pluggy/pluggy-0.13.1-Py-3.6.eb new file: p/pydantic/pydantic-1.4-Py-3.6.eb new file: p/pyparsing/pyparsing-2.2.0-Py-3.7.eb new file: p/pytest/pytest-5.3.5-Py-3.6.eb new file: v/Valgrind/Valgrind-3.15.0-intel-2017c.eb
67 lines
2.6 KiB
Plaintext
67 lines
2.6 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'CMakeMake'
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name = 'OpenMolcas'
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version = '18.09'
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versionsuffix = '-Py-3.7'
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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': '2020a'}
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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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# This patch avoids a forced extra copy of 'pymolcas' script
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# in a local folder of the user doing the build
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# The 'make install' process will already install it in
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# %(installdir)s/sbin/
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patches = ["OpenMolcas-pymolcas_only_in_ebprefix.patch"]
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checksums = [
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# OpenMolcas-18.09.tar.gz
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('b4f310fb65205c865ccc6373ce9c3833a586f8ff63a71a624cf793559c9b39cf',
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'540ce05a6a08b42d0669a112abb22aa64ef62949c15cbc8b1a0bbef06e2d87c0'),
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# OpenMolcas-pymolcas_only_in_ebprefix.patch
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'56165ab4a752ef7cdbe3340c8c922fca04510e8ee2e4024ea654e6bcd83198f8'
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]
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dependencies = [
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('GlobalArrays', '5.7'),
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('HDF5', '1.10.6', '-parallel'),
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('Py', '3.7', '', True),
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('pyparsing', '2.2.0', '-Py-3.7', True),
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('six', '1.14.0', '-Py-3.7', True),
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('CheMPS2', '1.8.9'),
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]
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builddependencies = [('CMake', '3.16.2', '', 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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