diff --git a/science/avogadrolibs/Makefile b/science/avogadrolibs/Makefile index a7853e98cf03..16bf128ad1aa 100644 --- a/science/avogadrolibs/Makefile +++ b/science/avogadrolibs/Makefile @@ -1,81 +1,80 @@ PORTNAME= avogadrolibs -DISTVERSION= 1.100.0 -PORTREVISION= 2 +DISTVERSION= 2.0.0 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Avogadro2 libraries for chemical editor and visualization applications WWW= https://www.openchemistry.org/projects/avogadro2/ \ https://github.com/OpenChemistry/avogadrolibs LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/LICENSE TEST_DEPENDS= googletest>0:devel/googletest \ molequeue>0:misc/molequeue USES= cmake:testing compiler:c++17-lang eigen:3,build,run localbase # eigen needs to be 'run' because it is written into cmake files USE_LDCONFIG= yes USE_GITHUB= yes GH_ACCOUNT= OpenChemistry GH_TUPLE= OpenChemistry:molecules:8a37883:molecules/../molecules \ - OpenChemistry:crystals:28404bd:crystals/../crystals \ - OpenChemistry:fragments:c4943b5:fragments/../fragments + OpenChemistry:crystals:7adea78:crystals/../crystals \ + OpenChemistry:fragments:2e29d17:fragments/../fragments CMAKE_ON= BUILD_SHARED_LIBS CMAKE_TESTING_ON= ENABLE_TESTING -OPTIONS_DEFINE= HDF5 LIBARCHIVE LIBMSYM MMTF OPENGL QT5 SPGLIB VTK -OPTIONS_DEFAULT= HDF5 LIBARCHIVE LIBMSYM MMTF OPENGL QT5 SPGLIB +OPTIONS_DEFINE= HDF5 LIBARCHIVE LIBMSYM MMTF OPENGL QT SPGLIB VTK +OPTIONS_DEFAULT= HDF5 LIBARCHIVE LIBMSYM MMTF OPENGL QT SPGLIB VTK OPTIONS_SUB= yes HDF5_CMAKE_BOOL= USE_HDF5 HDF5_LIB_DEPENDS= libhdf5.so:science/hdf5 LIBARCHIVE_DESC= Enable optional Libarchive features LIBARCHIVE_CMAKE_BOOL= USE_LIBARCHIVE LIBARCHIVE_USES= libarchive -LIBARCHIVE_IMPLIES= QT5 +LIBARCHIVE_IMPLIES= QT LIBMSYM_DESC= Enable optional features using libmsym LIBMSYM_CMAKE_BOOL= USE_LIBMSYM LIBMSYM_LIB_DEPENDS= libmsym.so:science/libmsym -LIBMSYM_IMPLIES= QT5 # enables the 'symmetry' Qt plugin +LIBMSYM_IMPLIES= QT # enables the 'symmetry' Qt plugin MMTF_DESC= Enable optional features using mmtf MMTF_CMAKE_BOOL= USE_MMTF MMTF_BUILD_DEPENDS= mmtf-cpp>0:science/mmtf-cpp \ ${LOCALBASE}/include/boost/predef/other/endian.h:devel/boost-libs # needed by /usr/local/include/msgpack/sysdep.hpp:102 while boost is an optional dependency there OPENGL_CMAKE_BOOL= USE_OPENGL OPENGL_USES= gl OPENGL_USE= GL=gl,glew -QT5_CMAKE_BOOL= USE_QT -QT5_USES= qt:5 -QT5_USE= QT=core,concurrent,gui,network,svg,widgets,buildtools:build,qmake:build -QT5_IMPLIES= OPENGL +QT_CMAKE_BOOL= USE_QT +QT_USES= qt:6 +QT_USE= QT=base,svg,tools:build +QT_LIB_DEPENDS= libJKQTPlotter6.so:graphics/jkqtplotter@qt6 +QT_IMPLIES= OPENGL SPGLIB_DESC= Enable optional features using spglib SPGLIB_CMAKE_BOOL= USE_SPGLIB SPGLIB_CMAKE_ON= -DSPGLIB_INCLUDE_DIR=${LOCALBASE}/include SPGLIB_LIB_DEPENDS= libsymspg.so:science/spglib -SPGLIB_IMPLIES= QT5 # USE_SPGLIB only installs header file without USE_QT, and also installs SpaceGroup.a with USE_QT, see https://github.com/OpenChemistry/avogadrolibs/issues/610 +SPGLIB_IMPLIES= QT # USE_SPGLIB only installs header file without USE_QT, and also installs SpaceGroup.a with USE_QT, see https://github.com/OpenChemistry/avogadrolibs/issues/610 VTK_DESC= Enable libraries that use VTK VTK_USES= xorg -VTK_USE= QT=opengl XORG=x11 +VTK_USE= XORG=x11 VTK_CMAKE_BOOL= USE_VTK VTK_LIB_DEPENDS= libvtksys-${VTK_VER}.so:math/vtk${VTK_VER:R} \ libfreetype.so:print/freetype2 -VTK_IMPLIES= QT5 -VTK_BROKEN= Needs https://github.com/psavery/genXrdPattern, see https://github.com/OpenChemistry/avogadrolibs/issues/1186 +VTK_IMPLIES= QT post-install: @${RM} -r ${STAGEDIR}${PREFIX}/share/doc # tests as of 1.100.0: 100% tests passed, 0 tests failed out of 27 .include <../../math/vtk9/Makefile.version> .include diff --git a/science/avogadrolibs/distinfo b/science/avogadrolibs/distinfo index 28b0c077dc65..b2fa7dc576bd 100644 --- a/science/avogadrolibs/distinfo +++ b/science/avogadrolibs/distinfo @@ -1,9 +1,9 @@ -TIMESTAMP = 1737569326 -SHA256 (OpenChemistry-avogadrolibs-1.100.0_GH0.tar.gz) = dd836d7287776a08673e664923960d13d222c5d630d1653bd182606e644de23c -SIZE (OpenChemistry-avogadrolibs-1.100.0_GH0.tar.gz) = 4979722 +TIMESTAMP = 1776353299 +SHA256 (OpenChemistry-avogadrolibs-2.0.0_GH0.tar.gz) = 08adefeb8122cf018587fc12872ed470bbf92b72fb73f0af1861ab58031cadfd +SIZE (OpenChemistry-avogadrolibs-2.0.0_GH0.tar.gz) = 5218137 SHA256 (OpenChemistry-molecules-8a37883_GH0.tar.gz) = 20d6513f446956c2e24be1485dc3390dcc86347dee09da9c1c034fc2cc2057c2 SIZE (OpenChemistry-molecules-8a37883_GH0.tar.gz) = 9981477 -SHA256 (OpenChemistry-crystals-28404bd_GH0.tar.gz) = bc23c4afea9929e6a4489822d81a5d4f1f9adf00ae1985a2a690ee25a6e429fa -SIZE (OpenChemistry-crystals-28404bd_GH0.tar.gz) = 21577783 -SHA256 (OpenChemistry-fragments-c4943b5_GH0.tar.gz) = a30de1b59b44b4820b81ff7db1d7806cb807554f5cd8428955306ab6afc1df53 -SIZE (OpenChemistry-fragments-c4943b5_GH0.tar.gz) = 2532609 +SHA256 (OpenChemistry-crystals-7adea78_GH0.tar.gz) = 31365be8e93590ca69664ffbc8cfc57c5ba1456da77927516c69599466bb414d +SIZE (OpenChemistry-crystals-7adea78_GH0.tar.gz) = 21674528 +SHA256 (OpenChemistry-fragments-2e29d17_GH0.tar.gz) = fe839bf32e654e59683da41559de0333630f9d4b4cfe6246bf5d679f01a7b287 +SIZE (OpenChemistry-fragments-2e29d17_GH0.tar.gz) = 1619155 diff --git a/science/avogadrolibs/pkg-plist b/science/avogadrolibs/pkg-plist index 34f73f516075..874f8615e00e 100644 --- a/science/avogadrolibs/pkg-plist +++ b/science/avogadrolibs/pkg-plist @@ -1,3019 +1,3065 @@ -%%VTK%%bin/genXrdPattern include/avogadro/calc/avogadrocalcexport.h include/avogadro/calc/chargemanager.h include/avogadro/calc/chargemodel.h include/avogadro/calc/defaultmodel.h include/avogadro/calc/energycalculator.h include/avogadro/calc/energymanager.h +include/avogadro/calc/energyoptimizer.h +include/avogadro/calc/gradients.h include/avogadro/calc/lennardjones.h +include/avogadro/calc/uff.h +include/avogadro/calc/uffdata.h include/avogadro/core/angleiterator.h include/avogadro/core/angletools.h include/avogadro/core/array.h include/avogadro/core/atom.h include/avogadro/core/atomtyper-inline.h include/avogadro/core/atomtyper.h include/avogadro/core/atomutilities.h include/avogadro/core/avogadrocore.h include/avogadro/core/avogadrocoreexport.h %%SPGLIB%%include/avogadro/core/avospglib.h include/avogadro/core/basisset.h include/avogadro/core/bond.h include/avogadro/core/color3f.h +include/avogadro/core/constraint.h +include/avogadro/core/contrastcolor.h include/avogadro/core/coordinateblockgenerator.h include/avogadro/core/coordinateset.h include/avogadro/core/crystaltools.h include/avogadro/core/cube.h include/avogadro/core/dihedraliterator.h include/avogadro/core/elements.h include/avogadro/core/gaussianset.h include/avogadro/core/gaussiansettools.h include/avogadro/core/graph.h +include/avogadro/core/internalcoordinates.h include/avogadro/core/layer.h include/avogadro/core/layermanager.h include/avogadro/core/matrix.h include/avogadro/core/mesh.h include/avogadro/core/molecule.h include/avogadro/core/mutex.h include/avogadro/core/nameatomtyper.h include/avogadro/core/neighborperceiver.h include/avogadro/core/residue.h include/avogadro/core/ringperceiver.h include/avogadro/core/secondarystructure.h include/avogadro/core/sharedmutex.h include/avogadro/core/slaterset.h include/avogadro/core/slatersettools.h include/avogadro/core/spacegroups.h include/avogadro/core/symbolatomtyper.h include/avogadro/core/types.h include/avogadro/core/unitcell.h include/avogadro/core/utilities.h include/avogadro/core/variant-inline.h include/avogadro/core/variant.h include/avogadro/core/variantmap.h include/avogadro/core/vector.h include/avogadro/core/version.h include/avogadro/io/avogadroioexport.h include/avogadro/io/cjsonformat.h include/avogadro/io/cmlformat.h include/avogadro/io/cmsgpackformat.h include/avogadro/io/dcdformat.h include/avogadro/io/fileformat.h include/avogadro/io/fileformatmanager.h include/avogadro/io/gromacsformat.h %%HDF5%%include/avogadro/io/hdf5dataformat.h include/avogadro/io/lammpsformat.h include/avogadro/io/mdlformat.h %%MMTF%%include/avogadro/io/mmtfformat.h include/avogadro/io/pdbformat.h include/avogadro/io/sdfformat.h include/avogadro/io/trrformat.h include/avogadro/io/turbomoleformat.h include/avogadro/io/vaspformat.h include/avogadro/io/xyzformat.h -%%QT5%%include/avogadro/molequeue/avogadromolequeueexport.h -%%QT5%%include/avogadro/molequeue/batchjob.h -%%QT5%%include/avogadro/molequeue/inputgenerator.h -%%QT5%%include/avogadro/molequeue/inputgeneratordialog.h -%%QT5%%include/avogadro/molequeue/inputgeneratorwidget.h -%%QT5%%include/avogadro/molequeue/molequeuedialog.h -%%QT5%%include/avogadro/molequeue/molequeuemanager.h -%%QT5%%include/avogadro/molequeue/molequeuequeuelistmodel.h -%%QT5%%include/avogadro/molequeue/molequeuewidget.h -%%QT5%%include/avogadro/qtgui/avogadroqtguiexport.h -%%QT5%%include/avogadro/qtgui/backgroundfileformat.h -%%QT5%%include/avogadro/qtgui/colorbutton.h -%%QT5%%include/avogadro/qtgui/containerwidget.h -%%QT5%%include/avogadro/qtgui/customelementdialog.h -%%QT5%%include/avogadro/qtgui/elementtranslator.h -%%QT5%%include/avogadro/qtgui/extensionplugin.h -%%QT5%%include/avogadro/qtgui/filebrowsewidget.h -%%QT5%%include/avogadro/qtgui/fileformatdialog.h -%%QT5%%include/avogadro/qtgui/gaussiansetconcurrent.h -%%QT5%%include/avogadro/qtgui/generichighlighter.h -%%QT5%%include/avogadro/qtgui/hydrogentools.h -%%QT5%%include/avogadro/qtgui/insertfragmentdialog.h -%%QT5%%include/avogadro/qtgui/interfacescript.h -%%QT5%%include/avogadro/qtgui/interfacewidget.h -%%QT5%%include/avogadro/qtgui/jsonwidget.h -%%QT5%%include/avogadro/qtgui/layermodel.h -%%QT5%%include/avogadro/qtgui/meshgenerator.h -%%QT5%%include/avogadro/qtgui/molecule.h -%%QT5%%include/avogadro/qtgui/moleculemodel.h -%%QT5%%include/avogadro/qtgui/multiviewwidget.h -%%QT5%%include/avogadro/qtgui/periodictableview.h -%%QT5%%include/avogadro/qtgui/persistentatom.h -%%QT5%%include/avogadro/qtgui/persistentbond.h -%%QT5%%include/avogadro/qtgui/pluginlayermanager.h -%%QT5%%include/avogadro/qtgui/pythonscript.h -%%QT5%%include/avogadro/qtgui/richtextdelegate.h -%%QT5%%include/avogadro/qtgui/rwlayermanager.h -%%QT5%%include/avogadro/qtgui/rwmolecule.h -%%QT5%%include/avogadro/qtgui/sceneplugin.h -%%QT5%%include/avogadro/qtgui/scenepluginmodel.h -%%QT5%%include/avogadro/qtgui/scriptloader.h -%%QT5%%include/avogadro/qtgui/slatersetconcurrent.h -%%QT5%%include/avogadro/qtgui/sortfiltertreeproxymodel.h -%%QT5%%include/avogadro/qtgui/toolplugin.h -%%QT5%%include/avogadro/qtgui/utilities.h -%%QT5%%include/avogadro/qtgui/viewfactory.h -%%QT5%%include/avogadro/qtopengl/activeobjects.h -%%QT5%%include/avogadro/qtopengl/avogadroqtopenglexport.h -%%QT5%%include/avogadro/qtopengl/glwidget.h -%%QT5%%include/avogadro/qtopengl/qttextrenderstrategy.h -%%QT5%%include/avogadro/qtplugins/avogadroqtpluginsexport.h -%%QT5%%include/avogadro/qtplugins/avogadrostaticqtplugins.h -%%QT5%%include/avogadro/qtplugins/pluginfactory.h -%%QT5%%include/avogadro/qtplugins/pluginmanager.h +%%QT%%include/avogadro/molequeue/avogadromolequeueexport.h +%%QT%%include/avogadro/molequeue/batchjob.h +%%QT%%include/avogadro/molequeue/inputgenerator.h +%%QT%%include/avogadro/molequeue/inputgeneratordialog.h +%%QT%%include/avogadro/molequeue/inputgeneratorwidget.h +%%QT%%include/avogadro/molequeue/molequeuedialog.h +%%QT%%include/avogadro/molequeue/molequeuemanager.h +%%QT%%include/avogadro/molequeue/molequeuequeuelistmodel.h +%%QT%%include/avogadro/molequeue/molequeuewidget.h +%%QT%%include/avogadro/qtgui/avogadroqtguiexport.h +%%QT%%include/avogadro/qtgui/backgroundfileformat.h +%%QT%%include/avogadro/qtgui/calcworker.h +%%QT%%include/avogadro/qtgui/chartdialog.h +%%QT%%include/avogadro/qtgui/chartwidget.h +%%QT%%include/avogadro/qtgui/colorbutton.h +%%QT%%include/avogadro/qtgui/containerwidget.h +%%QT%%include/avogadro/qtgui/customelementdialog.h +%%QT%%include/avogadro/qtgui/elementtranslator.h +%%QT%%include/avogadro/qtgui/extensionplugin.h +%%QT%%include/avogadro/qtgui/filebrowsewidget.h +%%QT%%include/avogadro/qtgui/fileformatdialog.h +%%QT%%include/avogadro/qtgui/gaussiansetconcurrent.h +%%QT%%include/avogadro/qtgui/generichighlighter.h +%%QT%%include/avogadro/qtgui/hydrogentools.h +%%QT%%include/avogadro/qtgui/insertfragmentdialog.h +%%QT%%include/avogadro/qtgui/interfacescript.h +%%QT%%include/avogadro/qtgui/interfacewidget.h +%%QT%%include/avogadro/qtgui/jsonwidget.h +%%QT%%include/avogadro/qtgui/layermodel.h +%%QT%%include/avogadro/qtgui/meshgenerator.h +%%QT%%include/avogadro/qtgui/molecule.h +%%QT%%include/avogadro/qtgui/moleculemodel.h +%%QT%%include/avogadro/qtgui/multiviewwidget.h +%%QT%%include/avogadro/qtgui/packagemanager.h +%%QT%%include/avogadro/qtgui/periodictableview.h +%%QT%%include/avogadro/qtgui/persistentatom.h +%%QT%%include/avogadro/qtgui/persistentbond.h +%%QT%%include/avogadro/qtgui/pluginlayermanager.h +%%QT%%include/avogadro/qtgui/pythonscript.h +%%QT%%include/avogadro/qtgui/richtextdelegate.h +%%QT%%include/avogadro/qtgui/rwlayermanager.h +%%QT%%include/avogadro/qtgui/rwmolecule.h +%%QT%%include/avogadro/qtgui/sceneplugin.h +%%QT%%include/avogadro/qtgui/scenepluginmodel.h +%%QT%%include/avogadro/qtgui/slatersetconcurrent.h +%%QT%%include/avogadro/qtgui/sortfiltertreeproxymodel.h +%%QT%%include/avogadro/qtgui/timedprogressdialog.h +%%QT%%include/avogadro/qtgui/tomlparse.h +%%QT%%include/avogadro/qtgui/toolplugin.h +%%QT%%include/avogadro/qtgui/utilities.h +%%QT%%include/avogadro/qtgui/viewfactory.h +%%QT%%include/avogadro/qtopengl/activeobjects.h +%%QT%%include/avogadro/qtopengl/avogadroqtopenglexport.h +%%QT%%include/avogadro/qtopengl/glwidget.h +%%QT%%include/avogadro/qtopengl/qttextrenderstrategy.h +%%QT%%include/avogadro/qtplugins/avogadroqtpluginsexport.h +%%QT%%include/avogadro/qtplugins/avogadrostaticqtplugins.h +%%QT%%include/avogadro/qtplugins/pluginfactory.h +%%QT%%include/avogadro/qtplugins/pluginmanager.h include/avogadro/quantumio/avogadroquantumioexport.h include/avogadro/quantumio/gamessus.h include/avogadro/quantumio/gaussiancube.h include/avogadro/quantumio/gaussianfchk.h +include/avogadro/quantumio/genericjson.h include/avogadro/quantumio/genericoutput.h include/avogadro/quantumio/molden.h include/avogadro/quantumio/mopacaux.h include/avogadro/quantumio/nwchemjson.h -%%OPENGL%%include/avogadro/quantumio/nwchemlog.h -%%OPENGL%%include/avogadro/quantumio/orca.h +include/avogadro/quantumio/nwchemlog.h +include/avogadro/quantumio/orca.h +include/avogadro/quantumio/qcschema.h %%OPENGL%%include/avogadro/rendering/arcsector.h %%OPENGL%%include/avogadro/rendering/arcstrip.h %%OPENGL%%include/avogadro/rendering/arrowgeometry.h %%OPENGL%%include/avogadro/rendering/avogadrogl.h %%OPENGL%%include/avogadro/rendering/avogadrorendering.h %%OPENGL%%include/avogadro/rendering/avogadrorenderingexport.h %%OPENGL%%include/avogadro/rendering/beziergeometry.h %%OPENGL%%include/avogadro/rendering/bsplinegeometry.h %%OPENGL%%include/avogadro/rendering/bufferobject.h %%OPENGL%%include/avogadro/rendering/camera.h %%OPENGL%%include/avogadro/rendering/cartoongeometry.h %%OPENGL%%include/avogadro/rendering/curvegeometry.h %%OPENGL%%include/avogadro/rendering/cylindergeometry.h %%OPENGL%%include/avogadro/rendering/dashedlinegeometry.h %%OPENGL%%include/avogadro/rendering/drawable.h %%OPENGL%%include/avogadro/rendering/geometrynode.h %%OPENGL%%include/avogadro/rendering/geometryvisitor.h %%OPENGL%%include/avogadro/rendering/glrenderer.h %%OPENGL%%include/avogadro/rendering/glrendervisitor.h %%OPENGL%%include/avogadro/rendering/groupnode.h %%OPENGL%%include/avogadro/rendering/linestripgeometry.h %%OPENGL%%include/avogadro/rendering/meshgeometry.h %%OPENGL%%include/avogadro/rendering/node.h %%OPENGL%%include/avogadro/rendering/plyvisitor.h %%OPENGL%%include/avogadro/rendering/povrayvisitor.h %%OPENGL%%include/avogadro/rendering/primitive.h %%OPENGL%%include/avogadro/rendering/quad.h %%OPENGL%%include/avogadro/rendering/quadoutline.h %%OPENGL%%include/avogadro/rendering/scene.h %%OPENGL%%include/avogadro/rendering/shader.h %%OPENGL%%include/avogadro/rendering/shaderprogram.h %%OPENGL%%include/avogadro/rendering/solidpipeline.h %%OPENGL%%include/avogadro/rendering/spheregeometry.h %%OPENGL%%include/avogadro/rendering/textlabel2d.h %%OPENGL%%include/avogadro/rendering/textlabel3d.h %%OPENGL%%include/avogadro/rendering/textlabelbase.h %%OPENGL%%include/avogadro/rendering/textproperties.h %%OPENGL%%include/avogadro/rendering/textrenderstrategy.h %%OPENGL%%include/avogadro/rendering/texture2d.h %%OPENGL%%include/avogadro/rendering/transformnode.h +%%OPENGL%%include/avogadro/rendering/vertexarrayobject.h %%OPENGL%%include/avogadro/rendering/visitor.h %%OPENGL%%include/avogadro/rendering/volumegeometry.h %%OPENGL%%include/avogadro/rendering/vrmlvisitor.h -%%VTK%%include/avogadro/vtk/avogadrovtkexport.h -%%VTK%%include/avogadro/vtk/vtkAvogadroActor.h -%%VTK%%include/avogadro/vtk/vtkglwidget.h -%%VTK%%include/avogadro/vtk/vtkplot.h -%%QT5%%lib/avogadro2/libgwavi.a -%%QT5%%lib/avogadro2/scripts/formatScripts/zyx.py -%%QT5%%lib/avogadro2/staticplugins/Alchemy.a -%%QT5%%lib/avogadro2/staticplugins/AlignTool.a -%%QT5%%lib/avogadro2/staticplugins/ApplyColors.a -%%QT5%%lib/avogadro2/staticplugins/BallStick.a -%%QT5%%lib/avogadro2/staticplugins/BondCentric.a -%%QT5%%lib/avogadro2/staticplugins/Bonding.a -%%QT5%%lib/avogadro2/staticplugins/Cartoons.a -%%QT5%%lib/avogadro2/staticplugins/Centroid.a -%%QT5%%lib/avogadro2/staticplugins/CloseContacts.a -%%QT5%%lib/avogadro2/staticplugins/ConfigurePython.a 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+%%QT%%share/avogadro2/molecules/pyranose/beta-L-ribopyranose.png +%%QT%%share/avogadro2/molecules/pyranose/beta-L-xylopyranose.cjson +%%QT%%share/avogadro2/molecules/pyranose/beta-L-xylopyranose.png +%%QT%%share/avogadro2/molecules/steroids/cholesterol.cjson +%%QT%%share/avogadro2/molecules/steroids/cholesterol.png +%%QT%%share/avogadro2/molecules/steroids/estradiol.cjson +%%QT%%share/avogadro2/molecules/steroids/estradiol.png +%%QT%%share/avogadro2/molecules/steroids/testosterone.cjson +%%QT%%share/avogadro2/molecules/steroids/testosterone.png +%%QT%%share/avogadro2/molecules/sulfoxides/dimethyl_sulfoxide.cjson +%%QT%%share/avogadro2/molecules/sulfoxides/dimethyl_sulfoxide.png +%%QT%%share/avogadro2/molecules/thiols/2-methylproprane-2-thiol.cjson +%%QT%%share/avogadro2/molecules/thiols/2-methylproprane-2-thiol.png +%%QT%%share/avogadro2/molecules/thiols/R_butane-2-thiol.cjson +%%QT%%share/avogadro2/molecules/thiols/R_butane-2-thiol.png 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+%%QT%%share/avogadro2/molecules/thiols/proprane-1-thiol.cjson +%%QT%%share/avogadro2/molecules/thiols/proprane-1-thiol.png +%%QT%%share/avogadro2/molecules/thiols/proprane-2-thiol.cjson +%%QT%%share/avogadro2/molecules/thiols/proprane-2-thiol.png +%%QT%%share/avogadro2/molecules/water.cjson +%%QT%%share/avogadro2/molecules/water.png diff --git a/science/kalzium/Makefile b/science/kalzium/Makefile index dddcc89f4e2b..24b9e20d5dc2 100644 --- a/science/kalzium/Makefile +++ b/science/kalzium/Makefile @@ -1,35 +1,36 @@ PORTNAME= kalzium DISTVERSION= ${KDE_APPLICATIONS_VERSION} +PORTREVISION= 1 CATEGORIES= science education kde kde-applications MAINTAINER= kde@FreeBSD.org COMMENT= Periodic table of elements for KDE WWW= https://www.kde.org/applications/education/kalzium LICENSE= GPLv2 LGPL20 GFDL LICENSE_COMB= multi LIB_DEPENDS= libopenbabel.so:science/openbabel \ libAvogadroCore.so:science/avogadrolibs BUILD_DEPENDS= ${LOCALBASE}/lib/ocaml/facile/facile.a:math/facile \ ${LOCALBASE}/libdata/pkgconfig/chemical-mime-data.pc:science/chemical-mime-data RUN_DEPENDS= ${LOCALBASE}/libdata/pkgconfig/chemical-mime-data.pc:science/chemical-mime-data USES= cmake compiler:c++11-lang desktop-file-utils gettext gl kde:6 \ ocaml:build pkgconfig qt:6 tar:xz xorg USE_GL= gl glew glu USE_KDE= archive attica auth bookmarks codecs completion config \ configwidgets coreaddons crash doctools guiaddons i18n \ iconthemes itemmodels itemviews jobwidgets kio newstuff \ notifications parts plotting service solid sonnet textwidgets \ unitconversion widgetsaddons windowsystem xmlgui \ ecm:build USE_QT= base scxml USE_XORG= x11 USE_LDCONFIG= yes PIE_UNSAFE= yes OPTIONS_DEFINE= DOCS .include diff --git a/science/py-avogadrolibs/Makefile b/science/py-avogadrolibs/Makefile index 1b745afc3b79..2da79d6e71c8 100644 --- a/science/py-avogadrolibs/Makefile +++ b/science/py-avogadrolibs/Makefile @@ -1,32 +1,33 @@ PORTNAME= avogadrolibs -DISTVERSION= 1.100.0 +DISTVERSION= 2.0.0 CATEGORIES= science PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Python bindings for Avogadro2 chemistry libraries WWW= https://two.avogadro.cc/ LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/../LICENSE BUILD_DEPENDS= ${LOCALBASE}/include/pybind11/pybind11.h:devel/pybind11 LIB_DEPENDS= libAvogadroCore.so:science/avogadrolibs USES= cmake compiler:c++11-lang eigen:3 python USE_PYTHON= flavors USE_GITHUB= yes GH_ACCOUNT= OpenChemistry WRKSRC_SUBDIR= python CMAKE_ARGS= -DINSTALL_LIBRARY_DIR:STRING=${PYTHON_SITELIBDIR} PLIST_FILES= ${PYTHON_SITELIBDIR}/avogadro/__init__.py \ ${PYTHON_SITELIBDIR}/avogadro/cjson.py \ ${PYTHON_SITELIBDIR}/avogadro/connect.py \ ${PYTHON_SITELIBDIR}/avogadro/core${PYTHON_TAG}.so \ + ${PYTHON_SITELIBDIR}/avogadro/energy.py \ ${PYTHON_SITELIBDIR}/avogadro/io${PYTHON_TAG}.so .include diff --git a/science/py-avogadrolibs/distinfo b/science/py-avogadrolibs/distinfo index 0937050ab5aa..7775a3995a07 100644 --- a/science/py-avogadrolibs/distinfo +++ b/science/py-avogadrolibs/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1737595090 -SHA256 (OpenChemistry-avogadrolibs-1.100.0_GH0.tar.gz) = dd836d7287776a08673e664923960d13d222c5d630d1653bd182606e644de23c -SIZE (OpenChemistry-avogadrolibs-1.100.0_GH0.tar.gz) = 4979722 +TIMESTAMP = 1776407947 +SHA256 (OpenChemistry-avogadrolibs-2.0.0_GH0.tar.gz) = 08adefeb8122cf018587fc12872ed470bbf92b72fb73f0af1861ab58031cadfd +SIZE (OpenChemistry-avogadrolibs-2.0.0_GH0.tar.gz) = 5218137