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science/{,py-}dftbplus: update 24.1 → 25.1
This commit is contained in:
Yuri Victorovich
@@ -1,6 +1,5 @@
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PORTNAME= dftbplus
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DISTVERSION= 24.1
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PORTREVISION= 11
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DISTVERSION= 25.1
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CATEGORIES= science
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MAINTAINER= yuri@FreeBSD.org
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@@ -9,7 +8,7 @@ WWW= https://dftbplus.org/
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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)
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BROKEN_aarch64= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890
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BROKEN_aarch64= lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890
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LIB_DEPENDS= libblas.so:math/blas \
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liblapack.so:math/lapack \
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@@ -20,7 +19,7 @@ TEST_DEPENDS= bash:shells/bash
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USES= cmake compiler:gcc-c++11-lib fortran pkgconfig python:build shebangfix
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USE_LDCONFIG= yes
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SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \
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SHEBANG_FILES= tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \
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external/fypp/bin/fypp utils/test/testlist_to_fypp
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SHEBANG_GLOB= *.py *.sh
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@@ -81,7 +80,7 @@ POISSON_CMAKE_BOOL= WITH_POISSON
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PYTHON_USES= python
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PYTHON_CMAKE_BOOL= WITH_PYTHON
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PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931
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PYTHON_BROKEN= fails to stage: https://github.com/dftbplus/dftbplus/issues/931
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SOCKETS_DESC= Build with sockets library
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SOCKETS_CMAKE_BOOL= WITH_SOCKETS
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@@ -1,6 +1,6 @@
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TIMESTAMP = 1716867477
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SHA256 (dftbplus-dftbplus-24.1_GH0.tar.gz) = 776d83779666e06bf2930c3b1665cdb8e7409b8003e33e0178fbae8b47f5e0b1
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SIZE (dftbplus-dftbplus-24.1_GH0.tar.gz) = 5902651
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TIMESTAMP = 1778683175
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SHA256 (dftbplus-dftbplus-25.1_GH0.tar.gz) = 136088ffc8a3b27adca0cee46272966de62f2c42de91b632597fb12bf13c8d38
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SIZE (dftbplus-dftbplus-25.1_GH0.tar.gz) = 6342865
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SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141
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SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503
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SHA256 (dftbplus-testparams-cd7536f_GH0.tar.gz) = 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3
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@@ -48,7 +48,6 @@ include/dftbplus/modfiles/dftbp_derivs_rotatedegen.mod
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include/dftbplus/modfiles/dftbp_dftb_blockpothelper.mod
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include/dftbplus/modfiles/dftbp_dftb_bondpopulations.mod
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include/dftbplus/modfiles/dftbp_dftb_boundarycond.mod
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include/dftbplus/modfiles/dftbp_dftb_chargeconstr.mod
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include/dftbplus/modfiles/dftbp_dftb_charges.mod
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include/dftbplus/modfiles/dftbp_dftb_coordnumber.mod
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include/dftbplus/modfiles/dftbp_dftb_coulomb.mod
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@@ -85,7 +84,6 @@ include/dftbplus/modfiles/dftbp_dftb_periodic.mod
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include/dftbplus/modfiles/dftbp_dftb_pmlocalisation.mod
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include/dftbplus/modfiles/dftbp_dftb_populations.mod
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include/dftbplus/modfiles/dftbp_dftb_potentials.mod
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include/dftbplus/modfiles/dftbp_dftb_rangeseparated.mod
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include/dftbplus/modfiles/dftbp_dftb_repulsive_chimesrep.mod
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include/dftbplus/modfiles/dftbp_dftb_repulsive_pairrepulsive.mod
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include/dftbplus/modfiles/dftbp_dftb_repulsive_polyrep.mod
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@@ -185,17 +183,14 @@ include/dftbplus/modfiles/dftbp_math_angmomentum.mod
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include/dftbplus/modfiles/dftbp_math_bisect.mod
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include/dftbplus/modfiles/dftbp_math_blasroutines.mod
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include/dftbplus/modfiles/dftbp_math_degeneracy.mod
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include/dftbplus/modfiles/dftbp_math_determinant.mod
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include/dftbplus/modfiles/dftbp_math_duplicate.mod
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include/dftbplus/modfiles/dftbp_math_eigensolver.mod
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include/dftbplus/modfiles/dftbp_math_erfcalc.mod
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include/dftbplus/modfiles/dftbp_math_errorfunction.mod
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include/dftbplus/modfiles/dftbp_math_f08math.mod
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include/dftbplus/modfiles/dftbp_math_factorial.mod
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include/dftbplus/modfiles/dftbp_math_hermite.mod
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include/dftbplus/modfiles/dftbp_math_interpolation.mod
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include/dftbplus/modfiles/dftbp_math_lapackroutines.mod
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include/dftbplus/modfiles/dftbp_math_qm.mod
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include/dftbplus/modfiles/dftbp_math_quaternions.mod
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include/dftbplus/modfiles/dftbp_math_randomgenpool.mod
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include/dftbplus/modfiles/dftbp_math_ranlux.mod
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@@ -220,6 +215,27 @@ include/dftbplus/modfiles/dftbp_mixer_diismixer.mod
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include/dftbplus/modfiles/dftbp_mixer_mixer.mod
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include/dftbplus/modfiles/dftbp_mixer_simplemixer.mod
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include/dftbplus/modfiles/dftbp_mmapi.mod
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include/dftbplus/modfiles/dftbp_capicallback.mod
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include/dftbplus/modfiles/dftbp_common_matrixappend.mod
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include/dftbplus/modfiles/dftbp_dftb_chargepenalty.mod
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include/dftbplus/modfiles/dftbp_dftb_hybridxc.mod
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include/dftbplus/modfiles/dftbp_dftb_mdftb.mod
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include/dftbplus/modfiles/dftbp_dftb_rshgamma.mod
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include/dftbplus/modfiles/dftbp_dftbplus_apicallback.mod
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include/dftbplus/modfiles/dftbp_elecsolvers_dmsolvertypes.mod
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include/dftbplus/modfiles/dftbp_extlibs_arpack.smod
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include/dftbplus/modfiles/dftbp_extlibs_arpack@dftbp_extlibs_arpack_stubs.smod
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include/dftbplus/modfiles/dftbp_extlibs_mbd.mod
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include/dftbplus/modfiles/dftbp_geometry_projectvectors.mod
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include/dftbplus/modfiles/dftbp_math_contactsymm.mod
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include/dftbplus/modfiles/dftbp_math_matrixops.mod
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include/dftbplus/modfiles/dftbp_math_wignerseitz.mod
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include/dftbplus/modfiles/dftbp_md_thermostats.mod
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include/dftbplus/modfiles/dftbp_mixer_factory.mod
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include/dftbplus/modfiles/dftbp_poisson_boundaryconditions.mod
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include/dftbplus/modfiles/dftbp_timedep_linrespgrad.smod
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include/dftbplus/modfiles/dftbp_type_eleccutoffs.mod
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lib/cmake/dftbplus/Modules/FindCustomParpack.cmake
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%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_bulkpot.mod
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%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_fancybc.mod
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%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_gallocation.mod
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@@ -1,6 +1,5 @@
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PORTNAME= dftbplus
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DISTVERSION= 24.1
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PORTREVISION= 1
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DISTVERSION= 25.1
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CATEGORIES= science
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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@@ -10,6 +9,7 @@ WWW= https://dftbplus.org/
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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)
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BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}hatchling>0:devel/py-hatchling@${PY_FLAVOR}
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RUN_DEPENDS= dftbplus>0:science/dftbplus
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USES= compiler:gcc-c++11-lib fortran python shebangfix
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@@ -17,10 +17,14 @@ USES= compiler:gcc-c++11-lib fortran python shebangfix
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SHEBANG_GLOB= *.py
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USE_GITHUB= yes
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USE_PYTHON= distutils autoplist
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USE_PYTHON= pep517 autoplist
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WRKSRC_SUBDIR= tools/pythonapi
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NO_ARCH= yes
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post-patch: # patch pyproject.toml to use real version instead of 0.1
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@${REINPLACE_CMD} -e 's/^version = "0.1"/version = "${DISTVERSION}"/' ${WRKSRC}/pyproject.toml
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.include <bsd.port.mk>
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@@ -1,3 +1,3 @@
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TIMESTAMP = 1716867991
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SHA256 (dftbplus-dftbplus-24.1_GH0.tar.gz) = 776d83779666e06bf2930c3b1665cdb8e7409b8003e33e0178fbae8b47f5e0b1
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SIZE (dftbplus-dftbplus-24.1_GH0.tar.gz) = 5902651
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TIMESTAMP = 1778687009
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SHA256 (dftbplus-dftbplus-25.1_GH0.tar.gz) = 136088ffc8a3b27adca0cee46272966de62f2c42de91b632597fb12bf13c8d38
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SIZE (dftbplus-dftbplus-25.1_GH0.tar.gz) = 6342865
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