diff --git a/easybuild/easyconfigs/l/Libint2/Libint2-5-4-3-6-5-4_1-GCC-11.2.0-lmax-5-psi4.eb b/easybuild/easyconfigs/l/Libint2/Libint2-5-4-3-6-5-4_1-GCC-11.2.0-lmax-5-psi4.eb new file mode 100644 index 000000000000..53f26395e5a4 --- /dev/null +++ b/easybuild/easyconfigs/l/Libint2/Libint2-5-4-3-6-5-4_1-GCC-11.2.0-lmax-5-psi4.eb @@ -0,0 +1,54 @@ +# This easyconfig is based on the easy config written originally +# by Robert Mijakovic +# Author: Ben Czaja (SURF) +# Adapted for the use in PSI4 and URL changed to reflect the one used in PSI4 +# This is for PSI-1.5! +# Author: J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'CMakeNinja' + +name = 'Libint2' +version = '5-4-3-6-5-4_1' +local_lmax = 5 +# custom configuration, to be used as dependency for PSI4 +versionsuffix = '-lmax-%s-psi4' % local_lmax + +homepage = 'https://github.com/loriab/libint' +description = """Libint - a library for the evaluation of molecular integrals of +many-body operators over Gaussian functions. +This is the version used in PSI4!""" + +toolchain = {'name': 'GCC', 'version': '11.2.0'} +toolchainopts = {'pic': True, 'cstd': 'c++11'} + +source_urls = ['https://github.com/loriab/libint/releases/download/v0.1'] +sources = ['%(name)s-export-%(version)s.tgz'] +checksums = ['9c2550fa006f5802bc9cfc9aa6b137da4529b53d6cddee0ea97d06c0efc51a03'] + +builddependencies = [ + ('Autotools', '20210726'), + ('GMP', '6.2.1'), + ('Boost', '1.79.0'), + ('Eigen', '3.4.0'), + ('Python', '3.9.6'), + ('CMake', '3.22.1'), + ('Ninja', '1.10.2'), +] + +dependencies = [ + ('MPFR', '4.1.0'), +] + +# configure options as required by PSI4, taken from an initial config-run of PSI4 +# to get the CMake flags. +# see https://github.com/psi4/psi4/blob/master/external/upstream/libint2/CMakeLists.txt + +configopts = '-DLIBINT2_SHGAUSS_ORDERING=gaussian -DENABLE_CXX11API=ON -DENABLE_XHOST=OFF ' +configopts += '-DENABLE_FORTRAN=OFF -DBUILD_FPIC=ON ' + +sanity_check_paths = { + 'files': ['lib/libint2.a'], + 'dirs': ['include', 'share'], +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/l/Libint2/Libint2-5-4-3-6-5-4_mm4f12ob2-GCC-11.2.0-lmax-5-psi4.eb b/easybuild/easyconfigs/l/Libint2/Libint2-5-4-3-6-5-4_mm4f12ob2-GCC-11.2.0-lmax-5-psi4.eb new file mode 100644 index 000000000000..b56dd38937e9 --- /dev/null +++ b/easybuild/easyconfigs/l/Libint2/Libint2-5-4-3-6-5-4_mm4f12ob2-GCC-11.2.0-lmax-5-psi4.eb @@ -0,0 +1,55 @@ +# This easyconfig is based on the easy config written originally +# by Robert Mijakovic +# Author: Ben Czaja (SURF) +# Adapted for the use in PSI4 and URL changed to reflect the one used in PSI4 +# This is for PSI-1.6.1! +# Author: J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'CMakeNinja' + +name = 'Libint2' +version = '5-4-3-6-5-4_mm4f12ob2' +local_lmax = 5 +# custom configuration, to be used as dependency for PSI4 +versionsuffix = '-lmax-%s-psi4' % local_lmax + +homepage = 'https://github.com/loriab/libint' +description = """Libint - a library for the evaluation of molecular integrals of +many-body operators over Gaussian functions. +This is the version used in PSI4!""" + +toolchain = {'name': 'GCC', 'version': '11.2.0'} +toolchainopts = {'pic': True, 'cstd': 'c++11'} + +source_urls = ['https://github.com/loriab/libint/releases/download/v0.1'] +sources = ['%(name)s-export-%(version)s.tgz'] +checksums = ['2e1e4560992185ac0fbc74c53bc80476115ef9d0af60c9ad64c510ebe6235584'] + +builddependencies = [ + ('Autotools', '20210726'), + ('GMP', '6.2.1'), + ('Boost', '1.79.0'), + ('Eigen', '3.4.0'), + ('Python', '3.9.6'), + ('CMake', '3.22.1'), + ('Ninja', '1.10.2'), +] + +dependencies = [ + ('MPFR', '4.1.0'), +] + +# configure options as required by PSI4, taken from an initial config-run of PSI4 +# to get the CMake flags. +# see https://github.com/psi4/psi4/blob/master/external/upstream/libint2/CMakeLists.txt + +configopts = '-DLIBINT2_SHGAUSS_ORDERING=gaussian -DREQUIRE_CXX_API=ON -DENABLE_XHOST=OFF ' +configopts += '-DENABLE_FORTRAN=OFF -DBUILD_FPIC=ON -DBUILD_SHARED_LIBS=ON ' +configopts += '-DREQUIRE_CXX_API_COMPILED=OFF ' + +sanity_check_paths = { + 'files': ['lib/libint2.%s' % SHLIB_EXT], + 'dirs': ['include', 'share'], +} + +moduleclass = 'chem'