diff --git a/science/tblite/Makefile b/science/tblite/Makefile index d53bda751950..4ea6acc2b2fa 100644 --- a/science/tblite/Makefile +++ b/science/tblite/Makefile @@ -1,35 +1,36 @@ PORTNAME= tblite DISTVERSIONPREFIX= v -DISTVERSION= 0.3.0 -PORTREVISION= 3 +DISTVERSION= 0.4.0 CATEGORIES= science # chemistry MAINTAINER= yuri@FreeBSD.org COMMENT= Light-weight tight-binding framework WWW= https://github.com/tblite/tblite LICENSE= GPLv3 LICENSE_FILE= ${WRKSRC}/COPYING .if !exists(/usr/include/omp.h) BROKEN= requires OpenMP support that is missing on this architecture .endif BUILD_DEPENDS= mstore>0:science/mstore # unclear if this is really needed LIB_DEPENDS= libdftd4.so:science/dftd4 \ libmctc-lib.so:science/mctc-lib \ libmulticharge.so:science/multicharge \ libopenblas.so:math/openblas \ libs-dftd3.so:science/simple-dftd3 \ libtoml-f.so:textproc/toml-f USES= cmake:testing fortran USE_GITHUB= yes USE_LDCONFIG= yes CMAKE_ON= BUILD_SHARED_LIBS +CMAKE_OFF= WITH_TESTS +CMAKE_TESTING_ON= WITH_TESTS post-patch: # see https://github.com/toml-f/toml-f/issues/51 @${REINPLACE_CMD} -e 's|$${CMAKE_Fortran_COMPILER_ID}-$${CMAKE_Fortran_COMPILER_VERSION}||' ${WRKSRC}/config/CMakeLists.txt .include diff --git a/science/tblite/distinfo b/science/tblite/distinfo index 45ef1a2c0abb..5be96927f362 100644 --- a/science/tblite/distinfo +++ b/science/tblite/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1686109155 -SHA256 (tblite-tblite-v0.3.0_GH0.tar.gz) = 44b6ecff94b29c109f7d1afa3f49eebd3979a2b115fc7bab0c9fc1d7e61bdc27 -SIZE (tblite-tblite-v0.3.0_GH0.tar.gz) = 496111 +TIMESTAMP = 1731994102 +SHA256 (tblite-tblite-v0.4.0_GH0.tar.gz) = c4a67dfbe04827095fd7598183e076fa3017a5a475c4f90fd28e78992dc19ea7 +SIZE (tblite-tblite-v0.4.0_GH0.tar.gz) = 624375 diff --git a/science/tblite/pkg-plist b/science/tblite/pkg-plist index 41b65992fc61..87b99403b73c 100644 --- a/science/tblite/pkg-plist +++ b/science/tblite/pkg-plist @@ -1,157 +1,172 @@ bin/tblite include/tblite.h include/tblite/calculator.h include/tblite/container.h include/tblite/context.h +include/tblite/double_dictionary.h include/tblite/error.h include/tblite/macros.h include/tblite/param.h include/tblite/result.h include/tblite/structure.h include/tblite/table.h include/tblite/tblite_adjlist.mod include/tblite/tblite_api_calculator.mod include/tblite/tblite_api_container.mod include/tblite/tblite_api_context.mod +include/tblite/tblite_api_double_dictionary.mod include/tblite/tblite_api_error.mod include/tblite/tblite_api_param.mod include/tblite/tblite_api_result.mod include/tblite/tblite_api_structure.mod include/tblite/tblite_api_table.mod include/tblite/tblite_api_utils.mod include/tblite/tblite_api_version.mod include/tblite/tblite_basis.mod include/tblite/tblite_basis_ortho.mod include/tblite/tblite_basis_slater.mod include/tblite/tblite_basis_type.mod include/tblite/tblite_blas.mod include/tblite/tblite_blas_level1.mod include/tblite/tblite_blas_level2.mod include/tblite/tblite_blas_level3.mod +include/tblite/tblite_ceh_ceh.mod +include/tblite/tblite_ceh_h0.mod +include/tblite/tblite_ceh_singlepoint.mod include/tblite/tblite_classical_halogen.mod include/tblite/tblite_container.mod include/tblite/tblite_container_cache.mod include/tblite/tblite_container_list.mod include/tblite/tblite_container_type.mod include/tblite/tblite_context.mod include/tblite/tblite_context_logger.mod include/tblite/tblite_context_solver.mod include/tblite/tblite_context_terminal.mod include/tblite/tblite_context_type.mod include/tblite/tblite_coulomb.mod include/tblite/tblite_coulomb_cache.mod include/tblite/tblite_coulomb_charge.mod include/tblite/tblite_coulomb_charge_effective.mod include/tblite/tblite_coulomb_charge_gamma.mod include/tblite/tblite_coulomb_charge_type.mod include/tblite/tblite_coulomb_ewald.mod include/tblite/tblite_coulomb_multipole.mod include/tblite/tblite_coulomb_thirdorder.mod include/tblite/tblite_coulomb_type.mod include/tblite/tblite_cutoff.mod include/tblite/tblite_data.mod include/tblite/tblite_data_atomicrad.mod include/tblite/tblite_data_covrad.mod include/tblite/tblite_data_paulingen.mod include/tblite/tblite_data_spin.mod include/tblite/tblite_disp.mod include/tblite/tblite_disp_cache.mod include/tblite/tblite_disp_d3.mod include/tblite/tblite_disp_d4.mod include/tblite/tblite_disp_type.mod +include/tblite/tblite_double_dictionary.mod include/tblite/tblite_external_field.mod include/tblite/tblite_fit_newuoa.mod include/tblite/tblite_fit_settings.mod +include/tblite/tblite_integral_diat_trafo.mod include/tblite/tblite_integral_dipole.mod include/tblite/tblite_integral_multipole.mod include/tblite/tblite_integral_overlap.mod include/tblite/tblite_integral_trafo.mod include/tblite/tblite_integral_type.mod include/tblite/tblite_io_tag.mod include/tblite/tblite_lapack.mod include/tblite/tblite_lapack_getrf.mod include/tblite/tblite_lapack_getri.mod include/tblite/tblite_lapack_getrs.mod include/tblite/tblite_lapack_potrf.mod include/tblite/tblite_lapack_solver.mod include/tblite/tblite_lapack_sygst.mod include/tblite/tblite_lapack_sygvd.mod include/tblite/tblite_lapack_sygvr.mod include/tblite/tblite_mesh_lebedev.mod include/tblite/tblite_ncoord.mod +include/tblite/tblite_ncoord_erf.mod +include/tblite/tblite_ncoord_erf_en.mod include/tblite/tblite_ncoord_exp.mod include/tblite/tblite_ncoord_gfn.mod include/tblite/tblite_ncoord_type.mod include/tblite/tblite_os.mod include/tblite/tblite_output_ascii.mod include/tblite/tblite_output_format.mod include/tblite/tblite_output_property.mod include/tblite/tblite_param.mod include/tblite/tblite_param_charge.mod include/tblite/tblite_param_dispersion.mod include/tblite/tblite_param_element.mod include/tblite/tblite_param_halogen.mod include/tblite/tblite_param_hamiltonian.mod include/tblite/tblite_param_mask.mod +include/tblite/tblite_param_molecular_moments.mod include/tblite/tblite_param_multipole.mod +include/tblite/tblite_param_post_processing.mod include/tblite/tblite_param_repulsion.mod include/tblite/tblite_param_serde.mod include/tblite/tblite_param_thirdorder.mod +include/tblite/tblite_post_processing_bond_orders.mod +include/tblite/tblite_post_processing_list.mod +include/tblite/tblite_post_processing_molecular_moments.mod +include/tblite/tblite_post_processing_type.mod include/tblite/tblite_repulsion.mod include/tblite/tblite_repulsion_effective.mod include/tblite/tblite_repulsion_type.mod include/tblite/tblite_results.mod include/tblite/tblite_scf.mod include/tblite/tblite_scf_info.mod include/tblite/tblite_scf_iterator.mod include/tblite/tblite_scf_mixer.mod include/tblite/tblite_scf_mixer_broyden.mod include/tblite/tblite_scf_mixer_type.mod include/tblite/tblite_scf_potential.mod include/tblite/tblite_scf_solver.mod include/tblite/tblite_solvation.mod include/tblite/tblite_solvation_alpb.mod include/tblite/tblite_solvation_born.mod include/tblite/tblite_solvation_cds.mod include/tblite/tblite_solvation_cpcm.mod include/tblite/tblite_solvation_cpcm_dd.mod include/tblite/tblite_solvation_data.mod include/tblite/tblite_solvation_input.mod include/tblite/tblite_solvation_surface.mod include/tblite/tblite_solvation_type.mod include/tblite/tblite_spin.mod include/tblite/tblite_timer.mod include/tblite/tblite_toml.mod include/tblite/tblite_version.mod include/tblite/tblite_wavefunction.mod include/tblite/tblite_wavefunction_fermi.mod include/tblite/tblite_wavefunction_guess.mod include/tblite/tblite_wavefunction_mulliken.mod include/tblite/tblite_wavefunction_spin.mod include/tblite/tblite_wavefunction_type.mod include/tblite/tblite_wignerseitz.mod include/tblite/tblite_xtb.mod include/tblite/tblite_xtb_calculator.mod include/tblite/tblite_xtb_coulomb.mod include/tblite/tblite_xtb_gfn1.mod include/tblite/tblite_xtb_gfn2.mod include/tblite/tblite_xtb_h0.mod include/tblite/tblite_xtb_ipea1.mod include/tblite/tblite_xtb_singlepoint.mod include/tblite/tblite_xtb_spec.mod include/tblite/version.h lib/cmake/tblite/Finddftd4.cmake lib/cmake/tblite/Findmctc-lib.cmake lib/cmake/tblite/Findmstore.cmake lib/cmake/tblite/Findmulticharge.cmake lib/cmake/tblite/Finds-dftd3.cmake lib/cmake/tblite/Findtoml-f.cmake lib/cmake/tblite/tblite-config-version.cmake lib/cmake/tblite/tblite-config.cmake lib/cmake/tblite/tblite-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/tblite/tblite-targets.cmake lib/cmake/tblite/tblite-utils.cmake lib/libtblite.so lib/libtblite.so.0 -lib/libtblite.so.0.3.0 +lib/libtblite.so.0.4.0 libdata/pkgconfig/tblite.pc