diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index a729b5abdd43..fd333dfcce4c 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,88 +1,90 @@ PORTNAME= dftbplus DISTVERSION= 21.2 +PORTREVISION= 1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= DFTB+: Package for performing fast atomistic simulations 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) .for arch in aarch64 powerpc powerpc64 powerpc64le BROKEN_${arch}= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890 .endfor LIB_DEPENDS= libblas.so:math/blas \ liblapack.so:math/lapack \ libopenblas.so:math/openblas RUN_DEPENDS= ${PYNUMPY} +TEST_DEPENDS= bash:shells/bash USES= cmake compiler:gcc-c++11-lib fortran python:build shebangfix USE_LDCONFIG= yes SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ external/fypp/bin/fypp utils/test/testlist_to_fypp \ test/app/phonons/bin/tagdiff test/app/dftb+/bin/tagdiff test/app/dftb+/bin/tagdiff -SHEBANG_GLOB= *.py +SHEBANG_GLOB= *.py *.sh USE_GITHUB= yes GH_TUPLE= \ aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \ awvwgk:simple-dftd3:c2f03fe:awvwgk_simple_dftd3/external/s-dftd3/origin \ awvwgk:tblite:dfc761d:awvwgk_tblite/external/tblite/origin \ dftbplus:mpifx:8200a5e:mpifx/external/mpifx/origin \ dftbplus:scalapackfx:0d5750d:scalapackfx/external/scalapackfx/origin \ - dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin \ - dftbplus:testparams:1601609:testparams/external/slakos/origin \ + dftbplus:testparams:cd7536f:testparams/external/slakos/origin \ dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \ + grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin \ grimme-lab:mctc-lib:a2f70b0:grimme_lab_mctc_lib/external/mctc-lib/origin \ grimme-lab:mstore:974fb59:grimme_lab_mstore/external/mstore/origin \ grimme-lab:multicharge:dde0d67:grimme_lab_multicharge/external/multicharge/origin \ libmbd:libmbd:95c95b5:libmbd_libmbd/external/mbd/origin \ libnegf:libnegf:c8ed2ca:libnegf_libnegf/external/libnegf/origin \ rk-lindsey:chimes_calculator:98e3653:rk_lindsey_chimes_calculator/external/chimes/origin \ toml-f:toml-f:f066ec6:toml_f_toml_f/external/toml-f/origin -TEST_TARGET= test # some tests are known to fail: https://github.com/dftbplus/dftbplus/issues/932 +TEST_TARGET= test CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MPI PYTHON SOCKETS OPTIONS_DEFAULT= CHIMES DFTD3 MPI SOCKETS # PYTHON 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 CHIMES_DESC= Build with ChIMES CHIMES_CMAKE_BOOL= WITH_CHIMES DFTD3_DESC= Build with libdft3 DFTD3_CMAKE_BOOL= WITH_SDFTD3 MPI_CMAKE_BOOL= WITH_MPI MPI_LIB_DEPENDS= libmpich.so:net/mpich \ libscalapack.so:math/scalapack MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so PYTHON_USES= python PYTHON_CMAKE_BOOL= WITH_PYTHON PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931 SOCKETS_DESC= Build with sockets library SOCKETS_CMAKE_BOOL= WITH_SOCKETS SOCKETS_BINARY_ALIAS= gcc=${CC} .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 e316c095f0bc..62c596894657 100644 --- a/science/dftbplus/distinfo +++ b/science/dftbplus/distinfo @@ -1,33 +1,33 @@ -TIMESTAMP = 1641708899 +TIMESTAMP = 1642372627 SHA256 (dftbplus-dftbplus-21.2_GH0.tar.gz) = e73aa698ff951b59f7fe2ea027b292bae16abf545c9fdbb11b5b5127f04a3c10 SIZE (dftbplus-dftbplus-21.2_GH0.tar.gz) = 6363419 SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141 SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503 SHA256 (awvwgk-simple-dftd3-c2f03fe_GH0.tar.gz) = b67afe33e60e18d7e1be52314e7830603652c41bf0aef0056cbc3655e5a6d978 SIZE (awvwgk-simple-dftd3-c2f03fe_GH0.tar.gz) = 330385 SHA256 (awvwgk-tblite-dfc761d_GH0.tar.gz) = 6f33f91c2f6c919ef4d80cbcb671e4e629526b3a49603d408706bcaf22e694fb SIZE (awvwgk-tblite-dfc761d_GH0.tar.gz) = 363213 SHA256 (dftbplus-mpifx-8200a5e_GH0.tar.gz) = 652964602846c46a3905cd7c6ed30336b9ea844446ff9c5147bfac7b900101e9 SIZE (dftbplus-mpifx-8200a5e_GH0.tar.gz) = 58286 SHA256 (dftbplus-scalapackfx-0d5750d_GH0.tar.gz) = f1f0ca82cd524d50d061d344b6dd4bb1c49b0161687445122adfffdbec6781e6 SIZE (dftbplus-scalapackfx-0d5750d_GH0.tar.gz) = 79407 -SHA256 (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = b6d891320139d7b41029ddaa389eb92878a2f55be065fdc438d199e7e0414cbb -SIZE (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = 575172 -SHA256 (dftbplus-testparams-1601609_GH0.tar.gz) = 3bbf8941d9339a5ed93e98c967ce965dfc6f2108c6c4ca536c71b7002ba2a1f2 -SIZE (dftbplus-testparams-1601609_GH0.tar.gz) = 5255839 +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 (grimme-lab-mctc-lib-a2f70b0_GH0.tar.gz) = a405d151a75dc18466de01472624b7b8fdd3feab0048a57afddf8d8c647a3ba5 SIZE (grimme-lab-mctc-lib-a2f70b0_GH0.tar.gz) = 83355 SHA256 (grimme-lab-mstore-974fb59_GH0.tar.gz) = 953fa576561fbb13316b27e605e1f5c5b293ba2b8bd58d92515b37866d09fba7 SIZE (grimme-lab-mstore-974fb59_GH0.tar.gz) = 240219 SHA256 (grimme-lab-multicharge-dde0d67_GH0.tar.gz) = 6c13ff96566aedf7c35f53a2a1020b67af03623b66f7a3e9597daa1891ca66f3 SIZE (grimme-lab-multicharge-dde0d67_GH0.tar.gz) = 38380 SHA256 (libmbd-libmbd-95c95b5_GH0.tar.gz) = 6a66f9b2c119e8da0dafcc7a816934d99d443d2eab0ae2de86d3cb9d03f8baad SIZE (libmbd-libmbd-95c95b5_GH0.tar.gz) = 93563 SHA256 (libnegf-libnegf-c8ed2ca_GH0.tar.gz) = 25e52040c45b8b20697c602f9478d023760c1c92fb6e1efb8ae30a8b6d14b5eb SIZE (libnegf-libnegf-c8ed2ca_GH0.tar.gz) = 1575134 SHA256 (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = ac510ddb54031ddc6cc02db2250957d2cca7d3c9d5abf42bdd4c141865e8584a SIZE (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = 1184959 SHA256 (toml-f-toml-f-f066ec6_GH0.tar.gz) = ae738cc41637e95ecac0532dff7303173181bbbce5508e158ec24104ef914460 SIZE (toml-f-toml-f-f066ec6_GH0.tar.gz) = 72757