science/tblite: New port: Light-weight tight-binding framework

5 files changed, 159 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index 329842078768..7544e8b3641e 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -374,6 +374,7 @@
     SUBDIR += step
     SUBDIR += svmlight
     SUBDIR += szip
+    SUBDIR += tblite
     SUBDIR += teem
     SUBDIR += tfel
     SUBDIR += tfel-edf
diff --git a/science/tblite/Makefile b/science/tblite/Makefile
new file mode 100644
index 000000000000..5d697fb76c4a
--- /dev/null
+++ b/science/tblite/Makefile
@@ -0,0 +1,26 @@
+PORTNAME=	tblite
+DISTVERSIONPREFIX=	v
+DISTVERSION=	0.1.0
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Light-weight tight-binding framework
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+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
+
+.include <bsd.port.mk>
diff --git a/science/tblite/distinfo b/science/tblite/distinfo
new file mode 100644
index 000000000000..52a69a3741bb
--- /dev/null
+++ b/science/tblite/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1642471255
+SHA256 (tblite-tblite-v0.1.0_GH0.tar.gz) = 6e0107ddf9ebb57768a455909722bea9dae3b3027290303500b233d47e0fa68b
+SIZE (tblite-tblite-v0.1.0_GH0.tar.gz) = 363177
diff --git a/science/tblite/pkg-descr b/science/tblite/pkg-descr
new file mode 100644
index 000000000000..3b9bad676375
--- /dev/null
+++ b/science/tblite/pkg-descr
@@ -0,0 +1,6 @@
+This project is an effort to create a library implementation of the
+extended tight binding (xTB) Hamiltonian which can be shared between
+xtb and dftb+. The current state of this project should be considered
+as highly experimental.
+
+WWW: https://github.com/tblite/tblite
diff --git a/science/tblite/pkg-plist b/science/tblite/pkg-plist
new file mode 100644
index 000000000000..6aa69a0473c8
--- /dev/null
+++ b/science/tblite/pkg-plist
@@ -0,0 +1,123 @@
+bin/tblite
+include/tblite.h
+include/tblite/GNU-10.3.0/tblite_adjlist.mod
+include/tblite/GNU-10.3.0/tblite_api_calculator.mod
+include/tblite/GNU-10.3.0/tblite_api_context.mod
+include/tblite/GNU-10.3.0/tblite_api_error.mod
+include/tblite/GNU-10.3.0/tblite_api_param.mod
+include/tblite/GNU-10.3.0/tblite_api_result.mod
+include/tblite/GNU-10.3.0/tblite_api_structure.mod
+include/tblite/GNU-10.3.0/tblite_api_table.mod
+include/tblite/GNU-10.3.0/tblite_api_utils.mod
+include/tblite/GNU-10.3.0/tblite_api_version.mod
+include/tblite/GNU-10.3.0/tblite_basis_ortho.mod
+include/tblite/GNU-10.3.0/tblite_basis_slater.mod
+include/tblite/GNU-10.3.0/tblite_basis_type.mod
+include/tblite/GNU-10.3.0/tblite_blas.mod
+include/tblite/GNU-10.3.0/tblite_blas_level1.mod
+include/tblite/GNU-10.3.0/tblite_blas_level2.mod
+include/tblite/GNU-10.3.0/tblite_blas_level3.mod
+include/tblite/GNU-10.3.0/tblite_classical_halogen.mod
+include/tblite/GNU-10.3.0/tblite_container.mod
+include/tblite/GNU-10.3.0/tblite_container_cache.mod
+include/tblite/GNU-10.3.0/tblite_container_list.mod
+include/tblite/GNU-10.3.0/tblite_container_type.mod
+include/tblite/GNU-10.3.0/tblite_context.mod
+include/tblite/GNU-10.3.0/tblite_context_logger.mod
+include/tblite/GNU-10.3.0/tblite_context_type.mod
+include/tblite/GNU-10.3.0/tblite_coulomb_cache.mod
+include/tblite/GNU-10.3.0/tblite_coulomb_charge.mod
+include/tblite/GNU-10.3.0/tblite_coulomb_ewald.mod
+include/tblite/GNU-10.3.0/tblite_coulomb_multipole.mod
+include/tblite/GNU-10.3.0/tblite_coulomb_thirdorder.mod
+include/tblite/GNU-10.3.0/tblite_coulomb_type.mod
+include/tblite/GNU-10.3.0/tblite_cutoff.mod
+include/tblite/GNU-10.3.0/tblite_data_atomicrad.mod
+include/tblite/GNU-10.3.0/tblite_data_covrad.mod
+include/tblite/GNU-10.3.0/tblite_data_paulingen.mod
+include/tblite/GNU-10.3.0/tblite_disp.mod
+include/tblite/GNU-10.3.0/tblite_disp_cache.mod
+include/tblite/GNU-10.3.0/tblite_disp_d3.mod
+include/tblite/GNU-10.3.0/tblite_disp_d4.mod
+include/tblite/GNU-10.3.0/tblite_disp_type.mod
+include/tblite/GNU-10.3.0/tblite_external_field.mod
+include/tblite/GNU-10.3.0/tblite_fit_newuoa.mod
+include/tblite/GNU-10.3.0/tblite_fit_settings.mod
+include/tblite/GNU-10.3.0/tblite_integral_dipole.mod
+include/tblite/GNU-10.3.0/tblite_integral_multipole.mod
+include/tblite/GNU-10.3.0/tblite_integral_overlap.mod
+include/tblite/GNU-10.3.0/tblite_integral_trafo.mod
+include/tblite/GNU-10.3.0/tblite_integral_type.mod
+include/tblite/GNU-10.3.0/tblite_io_tag.mod
+include/tblite/GNU-10.3.0/tblite_lapack.mod
+include/tblite/GNU-10.3.0/tblite_lapack_getrf.mod
+include/tblite/GNU-10.3.0/tblite_lapack_getri.mod
+include/tblite/GNU-10.3.0/tblite_lapack_getrs.mod
+include/tblite/GNU-10.3.0/tblite_lapack_sygvd.mod
+include/tblite/GNU-10.3.0/tblite_ncoord.mod
+include/tblite/GNU-10.3.0/tblite_ncoord_exp.mod
+include/tblite/GNU-10.3.0/tblite_ncoord_gfn.mod
+include/tblite/GNU-10.3.0/tblite_ncoord_type.mod
+include/tblite/GNU-10.3.0/tblite_os.mod
+include/tblite/GNU-10.3.0/tblite_output_ascii.mod
+include/tblite/GNU-10.3.0/tblite_output_format.mod
+include/tblite/GNU-10.3.0/tblite_output_property.mod
+include/tblite/GNU-10.3.0/tblite_param.mod
+include/tblite/GNU-10.3.0/tblite_param_charge.mod
+include/tblite/GNU-10.3.0/tblite_param_dispersion.mod
+include/tblite/GNU-10.3.0/tblite_param_element.mod
+include/tblite/GNU-10.3.0/tblite_param_halogen.mod
+include/tblite/GNU-10.3.0/tblite_param_hamiltonian.mod
+include/tblite/GNU-10.3.0/tblite_param_mask.mod
+include/tblite/GNU-10.3.0/tblite_param_multipole.mod
+include/tblite/GNU-10.3.0/tblite_param_repulsion.mod
+include/tblite/GNU-10.3.0/tblite_param_serde.mod
+include/tblite/GNU-10.3.0/tblite_param_thirdorder.mod
+include/tblite/GNU-10.3.0/tblite_repulsion.mod
+include/tblite/GNU-10.3.0/tblite_repulsion_effective.mod
+include/tblite/GNU-10.3.0/tblite_repulsion_type.mod
+include/tblite/GNU-10.3.0/tblite_scf.mod
+include/tblite/GNU-10.3.0/tblite_scf_broyden.mod
+include/tblite/GNU-10.3.0/tblite_scf_info.mod
+include/tblite/GNU-10.3.0/tblite_scf_iterator.mod
+include/tblite/GNU-10.3.0/tblite_scf_potential.mod
+include/tblite/GNU-10.3.0/tblite_scf_solver.mod
+include/tblite/GNU-10.3.0/tblite_timer.mod
+include/tblite/GNU-10.3.0/tblite_toml.mod
+include/tblite/GNU-10.3.0/tblite_version.mod
+include/tblite/GNU-10.3.0/tblite_wavefunction_fermi.mod
+include/tblite/GNU-10.3.0/tblite_wavefunction_mulliken.mod
+include/tblite/GNU-10.3.0/tblite_wavefunction_type.mod
+include/tblite/GNU-10.3.0/tblite_wignerseitz.mod
+include/tblite/GNU-10.3.0/tblite_xtb_calculator.mod
+include/tblite/GNU-10.3.0/tblite_xtb_coulomb.mod
+include/tblite/GNU-10.3.0/tblite_xtb_gfn1.mod
+include/tblite/GNU-10.3.0/tblite_xtb_gfn2.mod
+include/tblite/GNU-10.3.0/tblite_xtb_h0.mod
+include/tblite/GNU-10.3.0/tblite_xtb_ipea1.mod
+include/tblite/GNU-10.3.0/tblite_xtb_singlepoint.mod
+include/tblite/GNU-10.3.0/tblite_xtb_spec.mod
+include/tblite/calculator.h
+include/tblite/context.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/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.0.1.0
+libdata/pkgconfig/tblite.pc