diff --git a/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb new file mode 100644 index 00000000000..4b3536cc7a8 --- /dev/null +++ b/easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-24.10-intel-2023a.eb @@ -0,0 +1,67 @@ +easyblock = 'CMakeMake' + +name = 'OpenMolcas' +version = '24.10' + +homepage = "https://gitlab.com/Molcas/OpenMolcas" +description = "OpenMolcas is a quantum chemistry software package." + +toolchain = {'name': 'intel', 'version': '2023a'} +toolchainopts = {'usempi': True, 'optarch': False} # optarch required to pass all tests + +source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/'] +sources = ["%(name)s-v%(version)s.tar.gz"] +patches = ['%(name)s-23.06_mcpdft_deps.patch'] +checksums = [ + {'OpenMolcas-v24.10.tar.gz': 'c77e31b3604157743e718b12dc130dcb2b0ddcac65e0b99dbb1745fde18832d2'}, + {'OpenMolcas-23.06_mcpdft_deps.patch': 'a798ec6f93a19539aa2211a978da461d4ecd31c5521b9dab6f2a9b1c2fa65f0e'}, +] + +builddependencies = [('CMake', '3.26.3')] + +dependencies = [ + ('Python', '3.11.3'), + ('Python-bundle-PyPI', '2023.06'), + ('lxml', '4.9.2'), + ('HDF5', '1.14.0'), + ('GlobalArrays', '5.8.2'), + ('libxc', '6.2.2'), +] + +build_shared_libs = True + +preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS' +_copts = [ + '-DLINALG=MKL', + '-DMKLROOT=$MKLROOT', + '-DOPENMP=ON', + '-DTOOLS=ON', + '-DFDE=ON', + '-DMPI=ON', + '-DGA=ON', + '-DEXTERNAL_LIBXC=$EBROOTLIBXC', +] +configopts = ' '.join(_copts) + +pretestopts = 'MOLCAS=%(builddir)s/easybuild_obj ' +pretestopts += 'MOLCAS_DRIVER=%(builddir)s/easybuild_obj/pymolcas ' +pretestopts += 'MOLCAS_SOURCE=%(builddir)s/easybuild_obj ' +pretestopts += 'PATH=%(builddir)s/easybuild_obj:$PATH ' +test_cmd = 'pymolcas verify' + +modextrapaths = {'PATH': ''} +modextravars = { + 'MOLCAS': '%(installdir)s', + 'MOLCAS_DRIVER': '%(installdir)s/pymolcas', + 'MOLCAS_SOURCE': '%(installdir)s', +} + +sanity_check_commands = ['pymolcas --help'] + +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'