diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index d2b29c52e03f..0654ff7eb91f 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,110 +1,109 @@ PORTNAME= dftbplus -DISTVERSION= 22.2 +DISTVERSION= 23.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= DFTB+: Package for performing fast atomistic simulations WWW= https://dftbplus.org/ LICENSE= GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility) BROKEN_aarch64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 BROKEN_FreeBSD_12_powerpc= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 BROKEN_FreeBSD_12_powerpc64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 LIB_DEPENDS= libblas.so:math/blas \ liblapack.so:math/lapack \ libopenblas.so:math/openblas RUN_DEPENDS= ${PYNUMPY} TEST_DEPENDS= bash:shells/bash USES= cmake compiler:gcc-c++11-lib fortran pkgconfig python:build shebangfix USE_LDCONFIG= yes SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ external/fypp/bin/fypp utils/test/testlist_to_fypp SHEBANG_GLOB= *.py *.sh USE_GITHUB= yes GH_TUPLE= \ aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \ dftbplus:testparams:cd7536f:testparams/external/slakos/origin \ - dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \ - grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin + dftd4:dftd4:056491b:dftd4_dftd4/external/dftd4/origin TEST_TARGET= test BINARY_ALIAS= git=false CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack BINARY_ALIAS= git=false python=${PYTHON_CMD} python3=${PYTHON_CMD} OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MBD MPIX PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list OPTIONS_DEFAULT= CHIMES DFTD3 MBD MPIX PLUMED POISSON TRANSPORT SOCKETS # PYTHON TBLITE OPTIONS_SUB= yes ARPACK_DESC= Build with ARPACK for large eigenvalue problems ARPACK_CMAKE_BOOL= WITH_ARPACK ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng ARPACK_PREVENTS= MPIX # ARPACK is only used in a single-core application CHIMES_DESC= Build with ChIMES CHIMES_CMAKE_BOOL= WITH_CHIMES CHIMES_LIB_DEPENDS= libchimescalc.so:science/chimes-calculator DFTD3_DESC= Build with s-dft3 DFTD3_CMAKE_BOOL= WITH_SDFTD3 DFTD3_LIB_DEPENDS= libs-dftd3.so:science/simple-dftd3 \ libmctc-lib.so:science/mctc-lib \ libmstore.so:science/mstore \ libtoml-f.so:textproc/toml-f # binaries not linked with libtoml-f.so, see https://github.com/dftbplus/dftbplus/issues/1040 MBD_DESC= Build with many-body-dispersion support MBD_CMAKE_BOOL= WITH_MBD MBD_LIB_DEPENDS= libmbd.so:science/libmbd MPIX_DESC= MPI (Message Passing Interface) support # the MPI option name causes failure in MPI_USES=mpi:openmpi MPIX_CMAKE_BOOL= WITH_MPI -MPIX_USES= mpi:openmpi +MPIX_USES= mpi:mpich MPIX_LIB_DEPENDS= libmpich.so:net/mpich \ libmpifx.so:net/mpifx \ libscalapack.so:math/scalapack \ libscalapackfx.so:math/scalapackfx MPIX_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so PLUMED_DESC= Do metadynamics via the PLUMED2 library PLUMED_CMAKE_BOOL= WITH_PLUMED PLUMED_LIB_DEPENDS= libplumed.so:science/plumed POISSON_DESC= Include Poisson-solver POISSON_CMAKE_BOOL= WITH_POISSON PYTHON_USES= python PYTHON_CMAKE_BOOL= WITH_PYTHON PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931 SOCKETS_DESC= Build with sockets library SOCKETS_CMAKE_BOOL= WITH_SOCKETS SOCKETS_BINARY_ALIAS= gcc=${CC} TBLITE_DESC= Include xTB support via tblite TBLITE_CMAKE_BOOL= WITH_TBLITE TBLITE_BROKEN= fails to build, see https://github.com/dftbplus/dftbplus/issues/1041 TRANSPORT_DESC= Transport via libNEGF TRANSPORT_CMAKE_BOOL= WITH_TRANSPORT TRANSPORT_LIB_DEPENDS= libnegf.so:science/libnegf \ libmpi.so:net/mpich \ libmpifx.so:net/mpifx .include .if ${GCC_DEFAULT} >= 10 # workaround for Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/CHARACTER(*)). # in theory, this should set FCFLAGS, but the port does not conform FFLAGS+= -fallow-argument-mismatch .endif .include diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo index 967a8ad38d9f..29a6cb8b1732 100644 --- a/science/dftbplus/distinfo +++ b/science/dftbplus/distinfo @@ -1,11 +1,9 @@ -TIMESTAMP = 1685904291 -SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df -SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024 +TIMESTAMP = 1689128954 +SHA256 (dftbplus-dftbplus-23.1_GH0.tar.gz) = e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345 +SIZE (dftbplus-dftbplus-23.1_GH0.tar.gz) = 5882282 SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141 SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503 SHA256 (dftbplus-testparams-cd7536f_GH0.tar.gz) = 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3 SIZE (dftbplus-testparams-cd7536f_GH0.tar.gz) = 24900261 -SHA256 (dftd4-dftd4-1189af7_GH0.tar.gz) = 091e42c2eac683f0d05ae27afc4ec3e178e281abb035201ac46501e4968bd974 -SIZE (dftd4-dftd4-1189af7_GH0.tar.gz) = 221077 -SHA256 (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 5b898662131b6a5b976fd45138a6cc2eb87a83c90188bb77823d4014f30f8f57 -SIZE (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 57824 +SHA256 (dftd4-dftd4-056491b_GH0.tar.gz) = 49f2c03a6bf2ad524cf452ba5d210aef86307dd3750a5aa5ee9d2dab8c5f05d8 +SIZE (dftd4-dftd4-056491b_GH0.tar.gz) = 355267 diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist index 7a79fa133d70..c3644bc5c9b6 100644 --- a/science/dftbplus/pkg-plist +++ b/science/dftbplus/pkg-plist @@ -1,329 +1,334 @@ %%TRANSPORT%%bin/buildwire bin/calc_timeprop_maxpoldir bin/calc_timeprop_spectrum bin/dftb+ %%TRANSPORT%%bin/flux bin/integvalue %%TRANSPORT%%bin/makecube bin/modes %%TRANSPORT%%bin/phonons bin/polyvalue bin/printunits %%TRANSPORT%%bin/setupgeom bin/skderivs bin/splvalue bin/waveplot include/dftbplus.h include/dftbplus/modfiles/ddcosmo_core.mod include/dftbplus/modfiles/ddcosmo_solver.mod include/dftbplus/modfiles/dftbp_capi.mod include/dftbplus/modfiles/dftbp_common_accuracy.mod include/dftbplus/modfiles/dftbp_common_assert.mod include/dftbplus/modfiles/dftbp_common_atomicmass.mod include/dftbplus/modfiles/dftbp_common_atomicrad.mod %%MPIX%%include/dftbplus/modfiles/dftbp_common_blacsenv.mod include/dftbplus/modfiles/dftbp_common_coherence.mod include/dftbplus/modfiles/dftbp_common_constants.mod +include/dftbplus/modfiles/dftbp_common_envcheck.mod include/dftbplus/modfiles/dftbp_common_environment.mod include/dftbplus/modfiles/dftbp_common_file.mod include/dftbplus/modfiles/dftbp_common_filesystem.mod include/dftbplus/modfiles/dftbp_common_globalenv.mod include/dftbplus/modfiles/dftbp_common_hamiltoniantypes.mod include/dftbplus/modfiles/dftbp_common_memman.mod %%MPIX%%include/dftbplus/modfiles/dftbp_common_mpienv.mod include/dftbplus/modfiles/dftbp_common_optarg.mod include/dftbplus/modfiles/dftbp_common_schedule.mod include/dftbplus/modfiles/dftbp_common_status.mod include/dftbplus/modfiles/dftbp_common_timer.mod include/dftbplus/modfiles/dftbp_common_timerarray.mod include/dftbplus/modfiles/dftbp_common_unitconversion.mod include/dftbplus/modfiles/dftbp_common_version.mod include/dftbplus/modfiles/dftbp_derivs_fermihelper.mod include/dftbplus/modfiles/dftbp_derivs_linearresponse.mod include/dftbplus/modfiles/dftbp_derivs_numderivs2.mod include/dftbplus/modfiles/dftbp_derivs_perturb.mod include/dftbplus/modfiles/dftbp_derivs_rotatedegen.mod include/dftbplus/modfiles/dftbp_dftb_blockpothelper.mod include/dftbplus/modfiles/dftbp_dftb_bondpopulations.mod include/dftbplus/modfiles/dftbp_dftb_boundarycond.mod include/dftbplus/modfiles/dftbp_dftb_chargeconstr.mod include/dftbplus/modfiles/dftbp_dftb_charges.mod include/dftbplus/modfiles/dftbp_dftb_coordnumber.mod include/dftbplus/modfiles/dftbp_dftb_coulomb.mod include/dftbplus/modfiles/dftbp_dftb_dense.mod include/dftbplus/modfiles/dftbp_dftb_densitymatrix.mod include/dftbplus/modfiles/dftbp_dftb_determinants.mod include/dftbplus/modfiles/dftbp_dftb_dftbplusu.mod include/dftbplus/modfiles/dftbp_dftb_dftd3param.mod include/dftbplus/modfiles/dftbp_dftb_dftd4param.mod include/dftbplus/modfiles/dftbp_dftb_dispcommon.mod include/dftbplus/modfiles/dftbp_dftb_dispdftd4.mod include/dftbplus/modfiles/dftbp_dftb_dispersions.mod include/dftbplus/modfiles/dftbp_dftb_dispiface.mod %%MBD%%include/dftbplus/modfiles/dftbp_dftb_dispmbd.mod include/dftbplus/modfiles/dftbp_dftb_dispslaterkirkw.mod include/dftbplus/modfiles/dftbp_dftb_dispuff.mod include/dftbplus/modfiles/dftbp_dftb_dispuffdata.mod include/dftbplus/modfiles/dftbp_dftb_elecconstraints.mod include/dftbplus/modfiles/dftbp_dftb_elstatpot.mod include/dftbplus/modfiles/dftbp_dftb_encharges.mod include/dftbplus/modfiles/dftbp_dftb_energytypes.mod include/dftbplus/modfiles/dftbp_dftb_etemp.mod include/dftbplus/modfiles/dftbp_dftb_extcharges.mod include/dftbplus/modfiles/dftbp_dftb_extfields.mod include/dftbplus/modfiles/dftbp_dftb_forces.mod include/dftbplus/modfiles/dftbp_dftb_getenergies.mod include/dftbplus/modfiles/dftbp_dftb_h5correction.mod include/dftbplus/modfiles/dftbp_dftb_halogenx.mod include/dftbplus/modfiles/dftbp_dftb_hamiltonian.mod include/dftbplus/modfiles/dftbp_dftb_nonscc.mod include/dftbplus/modfiles/dftbp_dftb_onsitecorrection.mod include/dftbplus/modfiles/dftbp_dftb_orbitalequiv.mod include/dftbplus/modfiles/dftbp_dftb_periodic.mod include/dftbplus/modfiles/dftbp_dftb_pmlocalisation.mod include/dftbplus/modfiles/dftbp_dftb_populations.mod include/dftbplus/modfiles/dftbp_dftb_potentials.mod include/dftbplus/modfiles/dftbp_dftb_rangeseparated.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_chimesrep.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_pairrepulsive.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_polyrep.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsive.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsivecont.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_repulsivelist.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_splinerep.mod include/dftbplus/modfiles/dftbp_dftb_repulsive_twobodyrep.mod include/dftbplus/modfiles/dftbp_dftb_scc.mod include/dftbplus/modfiles/dftbp_dftb_sccinit.mod include/dftbplus/modfiles/dftbp_dftb_shift.mod include/dftbplus/modfiles/dftbp_dftb_shortgamma.mod include/dftbplus/modfiles/dftbp_dftb_shortgammafuncs.mod include/dftbplus/modfiles/dftbp_dftb_simpledftd3.mod include/dftbplus/modfiles/dftbp_dftb_sk.mod include/dftbplus/modfiles/dftbp_dftb_slakocont.mod include/dftbplus/modfiles/dftbp_dftb_slakoeqgrid.mod include/dftbplus/modfiles/dftbp_dftb_sparse2dense.mod include/dftbplus/modfiles/dftbp_dftb_spin.mod include/dftbplus/modfiles/dftbp_dftb_spinorbit.mod include/dftbplus/modfiles/dftbp_dftb_stress.mod include/dftbplus/modfiles/dftbp_dftb_thirdorder.mod include/dftbplus/modfiles/dftbp_dftb_uniquehubbard.mod include/dftbplus/modfiles/dftbp_dftb_vdwdata.mod include/dftbplus/modfiles/dftbp_dftbplus_eigenvects.mod include/dftbplus/modfiles/dftbp_dftbplus_elstattypes.mod include/dftbplus/modfiles/dftbp_dftbplus_forcetypes.mod include/dftbplus/modfiles/dftbp_dftbplus_hsdhelpers.mod include/dftbplus/modfiles/dftbp_dftbplus_initprogram.mod +include/dftbplus/modfiles/dftbp_dftbplus_input_fileaccess.mod include/dftbplus/modfiles/dftbp_dftbplus_input_geoopt.mod include/dftbplus/modfiles/dftbp_dftbplus_inputconversion.mod include/dftbplus/modfiles/dftbp_dftbplus_inputdata.mod include/dftbplus/modfiles/dftbp_dftbplus_main.mod include/dftbplus/modfiles/dftbp_dftbplus_mainapi.mod include/dftbplus/modfiles/dftbp_dftbplus_mainio.mod include/dftbplus/modfiles/dftbp_dftbplus_oldcompat.mod include/dftbplus/modfiles/dftbp_dftbplus_outputfiles.mod include/dftbplus/modfiles/dftbp_dftbplus_parser.mod include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotgen.mod include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotgenc.mod include/dftbplus/modfiles/dftbp_dftbplus_qdepextpotproxy.mod include/dftbplus/modfiles/dftbp_dftbplus_specieslist.mod include/dftbplus/modfiles/dftbp_dftbplus_transportio.mod include/dftbplus/modfiles/dftbp_elecsolvers_elecsolvers.mod include/dftbplus/modfiles/dftbp_elecsolvers_elecsolvertypes.mod include/dftbplus/modfiles/dftbp_elecsolvers_elsicsc.mod include/dftbplus/modfiles/dftbp_elecsolvers_elsisolver.mod include/dftbplus/modfiles/dftbp_extlibs_arpack.mod include/dftbplus/modfiles/dftbp_extlibs_blas.mod include/dftbplus/modfiles/dftbp_extlibs_chimes.mod include/dftbplus/modfiles/dftbp_extlibs_ddcosmo.mod include/dftbplus/modfiles/dftbp_extlibs_dftd4refs.mod include/dftbplus/modfiles/dftbp_extlibs_elsiiface.mod %%SOCKETS%%include/dftbplus/modfiles/dftbp_extlibs_fsockets.mod include/dftbplus/modfiles/dftbp_extlibs_lapack.mod include/dftbplus/modfiles/dftbp_extlibs_lebedev.mod include/dftbplus/modfiles/dftbp_extlibs_magma.mod include/dftbplus/modfiles/dftbp_extlibs_mpifx.mod %%TRANSPORT%%include/dftbplus/modfiles/dftbp_extlibs_negf.mod include/dftbplus/modfiles/dftbp_extlibs_plumed.mod include/dftbplus/modfiles/dftbp_extlibs_poisson.mod include/dftbplus/modfiles/dftbp_extlibs_scalapackfx.mod include/dftbplus/modfiles/dftbp_extlibs_sdftd3.mod include/dftbplus/modfiles/dftbp_extlibs_tblite.mod include/dftbplus/modfiles/dftbp_extlibs_xmlf90.mod include/dftbplus/modfiles/dftbp_geoopt_conjgrad.mod +include/dftbplus/modfiles/dftbp_geoopt_deprecated_steepdesc.mod include/dftbplus/modfiles/dftbp_geoopt_filter.mod include/dftbplus/modfiles/dftbp_geoopt_fire.mod include/dftbplus/modfiles/dftbp_geoopt_gdiis.mod include/dftbplus/modfiles/dftbp_geoopt_geoopt.mod include/dftbplus/modfiles/dftbp_geoopt_lbfgs.mod include/dftbplus/modfiles/dftbp_geoopt_lbfgs2.mod include/dftbplus/modfiles/dftbp_geoopt_linemin.mod include/dftbplus/modfiles/dftbp_geoopt_optimizer.mod include/dftbplus/modfiles/dftbp_geoopt_package.mod include/dftbplus/modfiles/dftbp_geoopt_rationalfunc.mod include/dftbplus/modfiles/dftbp_geoopt_steepdesc.mod include/dftbplus/modfiles/dftbp_hsdapi.mod include/dftbplus/modfiles/dftbp_io_charmanip.mod include/dftbplus/modfiles/dftbp_io_commonformats.mod include/dftbplus/modfiles/dftbp_io_formatout.mod include/dftbplus/modfiles/dftbp_io_hsdparser.mod include/dftbplus/modfiles/dftbp_io_hsdutils.mod include/dftbplus/modfiles/dftbp_io_hsdutils2.mod include/dftbplus/modfiles/dftbp_io_indexselection.mod include/dftbplus/modfiles/dftbp_io_intrinsicpr.mod %%SOCKETS%%include/dftbplus/modfiles/dftbp_io_ipisocket.mod include/dftbplus/modfiles/dftbp_io_linereader.mod include/dftbplus/modfiles/dftbp_io_logger.mod include/dftbplus/modfiles/dftbp_io_message.mod include/dftbplus/modfiles/dftbp_io_taggedoutput.mod include/dftbplus/modfiles/dftbp_io_tokenreader.mod include/dftbplus/modfiles/dftbp_io_xmlutils.mod include/dftbplus/modfiles/dftbp_math_angmomentum.mod include/dftbplus/modfiles/dftbp_math_bisect.mod include/dftbplus/modfiles/dftbp_math_blasroutines.mod include/dftbplus/modfiles/dftbp_math_degeneracy.mod include/dftbplus/modfiles/dftbp_math_determinant.mod include/dftbplus/modfiles/dftbp_math_duplicate.mod include/dftbplus/modfiles/dftbp_math_eigensolver.mod include/dftbplus/modfiles/dftbp_math_erfcalc.mod include/dftbplus/modfiles/dftbp_math_errorfunction.mod include/dftbplus/modfiles/dftbp_math_f08math.mod include/dftbplus/modfiles/dftbp_math_factorial.mod include/dftbplus/modfiles/dftbp_math_hermite.mod include/dftbplus/modfiles/dftbp_math_interpolation.mod include/dftbplus/modfiles/dftbp_math_lapackroutines.mod include/dftbplus/modfiles/dftbp_math_qm.mod include/dftbplus/modfiles/dftbp_math_quaternions.mod include/dftbplus/modfiles/dftbp_math_randomgenpool.mod include/dftbplus/modfiles/dftbp_math_ranlux.mod include/dftbplus/modfiles/dftbp_math_scalafxext.mod include/dftbplus/modfiles/dftbp_math_simplealgebra.mod include/dftbplus/modfiles/dftbp_math_sorting.mod include/dftbplus/modfiles/dftbp_math_sparseblas.mod include/dftbplus/modfiles/dftbp_md_andersentherm.mod include/dftbplus/modfiles/dftbp_md_berendsentherm.mod include/dftbplus/modfiles/dftbp_md_dummytherm.mod include/dftbplus/modfiles/dftbp_md_extlagrangian.mod include/dftbplus/modfiles/dftbp_md_mdcommon.mod include/dftbplus/modfiles/dftbp_md_mdintegrator.mod include/dftbplus/modfiles/dftbp_md_nhctherm.mod include/dftbplus/modfiles/dftbp_md_tempprofile.mod include/dftbplus/modfiles/dftbp_md_thermostat.mod include/dftbplus/modfiles/dftbp_md_velocityverlet.mod include/dftbplus/modfiles/dftbp_md_xlbomd.mod include/dftbplus/modfiles/dftbp_mixer_andersonmixer.mod include/dftbplus/modfiles/dftbp_mixer_broydenmixer.mod include/dftbplus/modfiles/dftbp_mixer_diismixer.mod include/dftbplus/modfiles/dftbp_mixer_mixer.mod include/dftbplus/modfiles/dftbp_mixer_simplemixer.mod include/dftbplus/modfiles/dftbp_mmapi.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_bulkpot.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_fancybc.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_gallocation.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_gewald.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_mpi_poisson.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_parameters.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_parcheck.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_poisson.mod %%POISSON%%include/dftbplus/modfiles/dftbp_poisson_structure.mod include/dftbplus/modfiles/dftbp_reks_reks.mod include/dftbplus/modfiles/dftbp_reks_rekscommon.mod include/dftbplus/modfiles/dftbp_reks_rekscpeqn.mod include/dftbplus/modfiles/dftbp_reks_reksen.mod include/dftbplus/modfiles/dftbp_reks_reksfon.mod include/dftbplus/modfiles/dftbp_reks_reksgrad.mod include/dftbplus/modfiles/dftbp_reks_reksinterface.mod include/dftbplus/modfiles/dftbp_reks_reksio.mod include/dftbplus/modfiles/dftbp_reks_reksproperty.mod include/dftbplus/modfiles/dftbp_reks_reksvar.mod include/dftbplus/modfiles/dftbp_solvation_born.mod include/dftbplus/modfiles/dftbp_solvation_cm5.mod include/dftbplus/modfiles/dftbp_solvation_cosmo.mod include/dftbplus/modfiles/dftbp_solvation_fieldscaling.mod include/dftbplus/modfiles/dftbp_solvation_gbsafile.mod include/dftbplus/modfiles/dftbp_solvation_sasa.mod include/dftbplus/modfiles/dftbp_solvation_solvation.mod include/dftbplus/modfiles/dftbp_solvation_solvdata.mod include/dftbplus/modfiles/dftbp_solvation_solventdata.mod include/dftbplus/modfiles/dftbp_solvation_solvinput.mod include/dftbplus/modfiles/dftbp_solvation_solvparser.mod include/dftbplus/modfiles/dftbp_timedep_dynamicsrestart.mod include/dftbplus/modfiles/dftbp_timedep_linresp.mod include/dftbplus/modfiles/dftbp_timedep_linrespcommon.mod include/dftbplus/modfiles/dftbp_timedep_linrespgrad.mod include/dftbplus/modfiles/dftbp_timedep_linresptypes.mod include/dftbplus/modfiles/dftbp_timedep_pprpa.mod include/dftbplus/modfiles/dftbp_timedep_timeprop.mod include/dftbplus/modfiles/dftbp_timedep_transcharges.mod %%TRANSPORT%%include/dftbplus/modfiles/dftbp_transport_matconv.mod %%TRANSPORT%%include/dftbplus/modfiles/dftbp_transport_negfint.mod %%TRANSPORT%%include/dftbplus/modfiles/dftbp_transport_negfvars.mod include/dftbplus/modfiles/dftbp_type_commontypes.mod include/dftbplus/modfiles/dftbp_type_densedescr.mod include/dftbplus/modfiles/dftbp_type_dynneighlist.mod include/dftbplus/modfiles/dftbp_type_integral.mod include/dftbplus/modfiles/dftbp_type_latpointiter.mod include/dftbplus/modfiles/dftbp_type_linkedlist.mod +include/dftbplus/modfiles/dftbp_type_linkedlistc0.mod +include/dftbplus/modfiles/dftbp_type_linkedlistc1.mod include/dftbplus/modfiles/dftbp_type_linkedlisti0.mod include/dftbplus/modfiles/dftbp_type_linkedlisti1.mod include/dftbplus/modfiles/dftbp_type_linkedlistlc0.mod include/dftbplus/modfiles/dftbp_type_linkedlistmc0.mod include/dftbplus/modfiles/dftbp_type_linkedlistr0.mod include/dftbplus/modfiles/dftbp_type_linkedlistr1.mod include/dftbplus/modfiles/dftbp_type_linkedlistr2.mod include/dftbplus/modfiles/dftbp_type_linkedlists0.mod include/dftbplus/modfiles/dftbp_type_multipole.mod include/dftbplus/modfiles/dftbp_type_oldskdata.mod include/dftbplus/modfiles/dftbp_type_orbitals.mod include/dftbplus/modfiles/dftbp_type_parallelks.mod include/dftbplus/modfiles/dftbp_type_typegeometry.mod include/dftbplus/modfiles/dftbp_type_typegeometryhsd.mod include/dftbplus/modfiles/dftbp_type_wrappedintr.mod include/dftbplus/modfiles/dftbplus.mod %%SOCKETS%%include/dftbplus/modfiles/fsockets.mod include/dftbplus/modfiles/xmlf90_buffer.mod include/dftbplus/modfiles/xmlf90_charset.mod include/dftbplus/modfiles/xmlf90_converters.mod include/dftbplus/modfiles/xmlf90_debug.mod include/dftbplus/modfiles/xmlf90_dictionary.mod include/dftbplus/modfiles/xmlf90_dom_attribute.mod include/dftbplus/modfiles/xmlf90_dom_debug.mod include/dftbplus/modfiles/xmlf90_dom_document.mod include/dftbplus/modfiles/xmlf90_dom_element.mod include/dftbplus/modfiles/xmlf90_dom_error.mod include/dftbplus/modfiles/xmlf90_dom_namednodemap.mod include/dftbplus/modfiles/xmlf90_dom_node.mod include/dftbplus/modfiles/xmlf90_dom_nodelist.mod include/dftbplus/modfiles/xmlf90_dom_parse.mod include/dftbplus/modfiles/xmlf90_dom_types.mod include/dftbplus/modfiles/xmlf90_dom_utils.mod include/dftbplus/modfiles/xmlf90_elstack.mod include/dftbplus/modfiles/xmlf90_entities.mod include/dftbplus/modfiles/xmlf90_flib_dom.mod include/dftbplus/modfiles/xmlf90_flib_sax.mod include/dftbplus/modfiles/xmlf90_flib_wxml.mod include/dftbplus/modfiles/xmlf90_fsm.mod include/dftbplus/modfiles/xmlf90_io.mod include/dftbplus/modfiles/xmlf90_reader.mod include/dftbplus/modfiles/xmlf90_strings.mod include/dftbplus/modfiles/xmlf90_wxml_buffer.mod include/dftbplus/modfiles/xmlf90_wxml_core.mod include/dftbplus/modfiles/xmlf90_wxml_dictionary.mod include/dftbplus/modfiles/xmlf90_wxml_elstack.mod include/dftbplus/modfiles/xmlf90_wxml_text.mod include/dftbplus/modfiles/xmlf90_xml_error.mod include/dftbplus/modfiles/xmlf90_xml_parser.mod lib/cmake/dftbplus/Modules/CustomLibraryFinder.cmake lib/cmake/dftbplus/Modules/FindCustomArpack.cmake lib/cmake/dftbplus/Modules/FindCustomBlas.cmake lib/cmake/dftbplus/Modules/FindCustomLapack.cmake lib/cmake/dftbplus/Modules/FindCustomMagma.cmake lib/cmake/dftbplus/Modules/FindCustomPlumed.cmake lib/cmake/dftbplus/Modules/FindCustomScalapack.cmake lib/cmake/dftbplus/Modules/Findelsi.cmake lib/cmake/dftbplus/dftbplus-config-version.cmake lib/cmake/dftbplus/dftbplus-config.cmake lib/cmake/dftbplus/dftbplus-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/dftbplus/dftbplus-targets.cmake lib/libdftbplus.so %%POISSON%%lib/libmudpack.so libdata/pkgconfig/dftbplus.pc diff --git a/science/py-dftbplus/Makefile b/science/py-dftbplus/Makefile index d6c8ea083b37..e4b1b46b67ce 100644 --- a/science/py-dftbplus/Makefile +++ b/science/py-dftbplus/Makefile @@ -1,25 +1,25 @@ PORTNAME= dftbplus -DISTVERSION= 22.2 +DISTVERSION= 23.1 CATEGORIES= science PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= DFTB+: Package for performing fast atomistic simulations WWW= https://dftbplus.org/ LICENSE= GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility) RUN_DEPENDS= dftbplus>0:science/dftbplus USES= compiler:gcc-c++11-lib fortran python shebangfix SHEBANG_GLOB= *.py USE_GITHUB= yes USE_PYTHON= distutils autoplist WRKSRC_SUBDIR= tools/pythonapi NO_ARCH= yes .include diff --git a/science/py-dftbplus/distinfo b/science/py-dftbplus/distinfo index 1058ec0a8a67..b4c273cd3b50 100644 --- a/science/py-dftbplus/distinfo +++ b/science/py-dftbplus/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1685903491 -SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df -SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024 +TIMESTAMP = 1689131171 +SHA256 (dftbplus-dftbplus-23.1_GH0.tar.gz) = e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345 +SIZE (dftbplus-dftbplus-23.1_GH0.tar.gz) = 5882282