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Tue, 18 Jan 2022 02:42:08 GMT (envelope-from git) Date: Tue, 18 Jan 2022 02:42:08 GMT Message-Id: <202201180242.20I2g8n3047056@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: a6c7c855dff7 - main - science/tblite: New port: Light-weight tight-binding framework List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: a6c7c855dff7d31f15b6b95449a04905af309fcf Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; 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mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=a6c7c855dff7d31f15b6b95449a04905af309fcf commit a6c7c855dff7d31f15b6b95449a04905af309fcf Author: Yuri Victorovich AuthorDate: 2022-01-18 02:41:27 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-18 02:42:03 +0000 science/tblite: New port: Light-weight tight-binding framework --- science/Makefile | 1 + science/tblite/Makefile | 26 ++++++++++ science/tblite/distinfo | 3 ++ science/tblite/pkg-descr | 6 +++ science/tblite/pkg-plist | 123 +++++++++++++++++++++++++++++++++++++++++++++++ 5 files changed, 159 insertions(+) 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 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