diff --git a/o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb b/o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb new file mode 100644 index 00000000..cf09446d --- /dev/null +++ b/o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb @@ -0,0 +1,55 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'CMakeMake' + +name = 'OpenMolcas' +version = '23.06' + +homepage = "https://gitlab.com/Molcas/OpenMolcas" +description = "OpenMolcas is a quantum chemistry software package" + +toolchain = {'name': 'intel', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/'] +sources = ["OpenMolcas-v%(version)s.tar.gz"] +patches = [ + 'OpenMolcas-21.06_mcpdft_deps.patch', + #'OpenMolcas-22.06-increase_MxShll.patch', +] +checksums = [ + {'OpenMolcas-v23.06.tar.gz': 'fe0299ed39af6e84f249f91452c411f9845c9ae4a0ce78641c867dea8056f280'}, + {'OpenMolcas-21.06_mcpdft_deps.patch': '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a'}, + #{'OpenMolcas-22.06-increase_MxShll.patch': 'e2588bca3d60f0681f6569aedb287166cead3934f02bc41f8daa9ede8dad98e8'}, +] + +builddependencies = [('CMake', '3.23.1')] + +dependencies = [ + ('GlobalArrays', '5.8.1'), + ('HDF5', '1.12.2'), + ('Python', '3.10.4'), +] + +build_shared_libs = True + +preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS' +configopts = '-DLINALG=MKL -DMKLROOT=$MKLROOT ' +configopts += '-DMPI=ON -DOPENMP=ON -DGA=ON ' +configopts += '-DTOOLS=ON -DFDE=ON' + +modextrapaths = {'PATH': ''} +modextravars = { + 'MOLCAS': '%(installdir)s', + 'MOLCAS_DRIVER': '%(installdir)s/pymolcas', + 'MOLCAS_SOURCE': '%(installdir)s', +} + +sanity_check_paths = { + 'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT, + 'sbin/help_basis', 'pymolcas'], + 'dirs': ['data/', 'basis_library/'], +} + +moduleclass = 'chem'