Date: Sun, 4 Jun 2023 20:30:57 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 4e2408035bed - main - =?utf-8?Q?science/dftbplus:=20Update=2022.1=20=E2=86=92=2022.2?= Message-ID: <202306042030.354KUvG0032471@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=4e2408035bed08665c027a411f052a0a0b13e036 commit 4e2408035bed08665c027a411f052a0a0b13e036 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2023-06-04 20:22:55 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2023-06-04 20:30:53 +0000 science/dftbplus: Update 22.1 → 22.2 Reported by: portscout --- science/dftbplus/Makefile | 21 +++++++++++---------- science/dftbplus/distinfo | 8 +++----- science/dftbplus/pkg-plist | 25 +++++++++++++------------ 3 files changed, 27 insertions(+), 27 deletions(-) diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index bdd6c90e99ab..d2b29c52e03f 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,6 +1,5 @@ PORTNAME= dftbplus -DISTVERSION= 22.1 -PORTREVISION= 2 +DISTVERSION= 22.2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -40,16 +39,16 @@ 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= python=${PYTHON_CMD} python3=${PYTHON_CMD} +BINARY_ALIAS= git=false python=${PYTHON_CMD} python3=${PYTHON_CMD} -OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MBD MPI PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list -OPTIONS_DEFAULT= CHIMES DFTD3 MBD MPI PLUMED POISSON TRANSPORT SOCKETS # PYTHON TBLITE +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= MPI # ARPACK is only used in a single-core application +ARPACK_PREVENTS= MPIX # ARPACK is only used in a single-core application CHIMES_DESC= Build with ChIMES CHIMES_CMAKE_BOOL= WITH_CHIMES @@ -66,12 +65,14 @@ MBD_DESC= Build with many-body-dispersion support MBD_CMAKE_BOOL= WITH_MBD MBD_LIB_DEPENDS= libmbd.so:science/libmbd -MPI_CMAKE_BOOL= WITH_MPI -MPI_LIB_DEPENDS= libmpich.so:net/mpich \ +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_LIB_DEPENDS= libmpich.so:net/mpich \ libmpifx.so:net/mpifx \ libscalapack.so:math/scalapack \ libscalapackfx.so:math/scalapackfx -MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so +MPIX_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so PLUMED_DESC= Do metadynamics via the PLUMED2 library PLUMED_CMAKE_BOOL= WITH_PLUMED @@ -90,7 +91,7 @@ SOCKETS_BINARY_ALIAS= gcc=${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 +TBLITE_BROKEN= fails to build, see https://github.com/dftbplus/dftbplus/issues/1041 TRANSPORT_DESC= Transport via libNEGF TRANSPORT_CMAKE_BOOL= WITH_TRANSPORT diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo index 176d57ee71d4..967a8ad38d9f 100644 --- a/science/dftbplus/distinfo +++ b/science/dftbplus/distinfo @@ -1,6 +1,6 @@ -TIMESTAMP = 1653543614 -SHA256 (dftbplus-dftbplus-22.1_GH0.tar.gz) = f0fc9a076aa2d7be03c31a3a845d8151fc0cc0b1d421e11c37044f78a42abb33 -SIZE (dftbplus-dftbplus-22.1_GH0.tar.gz) = 5255561 +TIMESTAMP = 1685904291 +SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df +SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024 SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141 SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503 SHA256 (dftbplus-testparams-cd7536f_GH0.tar.gz) = 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3 @@ -9,5 +9,3 @@ SHA256 (dftd4-dftd4-1189af7_GH0.tar.gz) = 091e42c2eac683f0d05ae27afc4ec3e178e281 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 (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = ac510ddb54031ddc6cc02db2250957d2cca7d3c9d5abf42bdd4c141865e8584a -SIZE (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = 1184959 diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist index ced26efedcdf..7a79fa133d70 100644 --- a/science/dftbplus/pkg-plist +++ b/science/dftbplus/pkg-plist @@ -21,7 +21,7 @@ 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 -%%MPI%%include/dftbplus/modfiles/dftbp_common_blacsenv.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_environment.mod @@ -30,7 +30,7 @@ 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 -%%MPI%%include/dftbplus/modfiles/dftbp_common_mpienv.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 @@ -171,6 +171,7 @@ 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 @@ -215,15 +216,15 @@ 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 -include/dftbplus/modfiles/dftbp_poisson_bulkpot.mod -include/dftbplus/modfiles/dftbp_poisson_fancybc.mod -include/dftbplus/modfiles/dftbp_poisson_gallocation.mod -include/dftbplus/modfiles/dftbp_poisson_gewald.mod -include/dftbplus/modfiles/dftbp_poisson_mpi_poisson.mod -include/dftbplus/modfiles/dftbp_poisson_parameters.mod -include/dftbplus/modfiles/dftbp_poisson_parcheck.mod -include/dftbplus/modfiles/dftbp_poisson_poisson.mod -include/dftbplus/modfiles/dftbp_poisson_structure.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 @@ -324,5 +325,5 @@ lib/cmake/dftbplus/dftbplus-config.cmake lib/cmake/dftbplus/dftbplus-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/dftbplus/dftbplus-targets.cmake lib/libdftbplus.so -lib/libmudpack.so +%%POISSON%%lib/libmudpack.so libdata/pkgconfig/dftbplus.pc
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