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ESMTPS id 4TYg8t6c2vzr86; Mon, 12 Feb 2024 23:07:42 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.17.1/8.17.1) with ESMTP id 41CN7gI1053329; Mon, 12 Feb 2024 23:07:42 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.17.1/8.17.1/Submit) id 41CN7g8U053326; Mon, 12 Feb 2024 23:07:42 GMT (envelope-from git) Date: Mon, 12 Feb 2024 23:07:42 GMT Message-Id: <202402122307.41CN7g8U053326@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: e2d8c2cf8a93 - main - science/{,py-}avogadrolibs: update 1.97.0 =?utf-8?Q?=E2=86=92?= 1.99.0 List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: e2d8c2cf8a931140a60759f2b4cf274df94dd9f4 Auto-Submitted: auto-generated The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=e2d8c2cf8a931140a60759f2b4cf274df94dd9f4 commit e2d8c2cf8a931140a60759f2b4cf274df94dd9f4 Author: Yuri Victorovich AuthorDate: 2024-02-12 14:27:04 +0000 Commit: Yuri Victorovich CommitDate: 2024-02-12 23:07:35 +0000 science/{,py-}avogadrolibs: update 1.97.0 → 1.99.0 Reported by: portscout --- science/avogadrolibs/Makefile | 16 +- science/avogadrolibs/distinfo | 8 +- science/avogadrolibs/files/patch-CMakeLists.txt | 4 +- ...-avogadro_qtplugins_templatetool_CMakeLists.txt | 13 + ...ro_rendering_ambientocclusionspheregeometry.cpp | 29 - .../patch-avogadro_rendering_spheregeometry.cpp | 11 - science/avogadrolibs/pkg-plist | 853 ++++++++++++++++++++- .../files/patch-compoundviewer_CMakeLists.txt | 13 + science/py-avogadrolibs/Makefile | 7 +- science/py-avogadrolibs/distinfo | 6 +- science/py-avogadrolibs/files/patch-CMakeLists.txt | 15 +- 11 files changed, 893 insertions(+), 82 deletions(-) diff --git a/science/avogadrolibs/Makefile b/science/avogadrolibs/Makefile index c4a14c195afb..bae7ea299080 100644 --- a/science/avogadrolibs/Makefile +++ b/science/avogadrolibs/Makefile @@ -1,6 +1,5 @@ PORTNAME= avogadrolibs -DISTVERSION= 1.97.0 -PORTREVISION= 3 +DISTVERSION= 1.99.0 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -13,19 +12,20 @@ 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 # eigen needs to be 'run' because it is written into cmake files +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:b1e16c5:molecules/../molecules \ - OpenChemistry:crystals:73a5bbc:crystals/../crystals + OpenChemistry:crystals:73a5bbc:crystals/../crystals \ + OpenChemistry:fragments:8dc711a:fragments/../fragments CMAKE_ON= BUILD_SHARED_LIBS CMAKE_TESTING_ON= ENABLE_TESTING OPTIONS_DEFINE= HDF5 LIBARCHIVE LIBMSYM MMTF OPENGL QT5 SPGLIB VTK -OPTIONS_DEFAULT= LIBARCHIVE LIBMSYM OPENGL QT5 SPGLIB # MMTF +OPTIONS_DEFAULT= HDF5 LIBARCHIVE LIBMSYM MMTF OPENGL QT5 SPGLIB OPTIONS_SUB= yes HDF5_CMAKE_BOOL= USE_HDF5 @@ -44,8 +44,8 @@ LIBMSYM_IMPLIES= QT5 # 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 -MMTF_BROKEN= see https://github.com/OpenChemistry/avogadrolibs/issues/1185 +MMTF_BUILD_DEPENDS= mmtf-cpp>0:science/mmtf-cpp \ + ${LOCALBASE}/include/boost/predef/other/endian.h:devel/boost-libs # needed by /usr/local/include/msgpack/sysdep.hpp:102 while boost is an optional dependency there OPENGL_CMAKE_BOOL= USE_OPENGL OPENGL_USES= gl @@ -58,7 +58,7 @@ QT5_IMPLIES= OPENGL SPGLIB_DESC= Enable optional features using spglib SPGLIB_CMAKE_BOOL= USE_SPGLIB -SPGLIB_CMAKE_ON= -DSPGLIB_INCLUDE_DIR=${LOCALBASE}/include/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 diff --git a/science/avogadrolibs/distinfo b/science/avogadrolibs/distinfo index 01ea7c4d5ffa..38b5fd554641 100644 --- a/science/avogadrolibs/distinfo +++ b/science/avogadrolibs/distinfo @@ -1,7 +1,9 @@ -TIMESTAMP = 1665902523 -SHA256 (OpenChemistry-avogadrolibs-1.97.0_GH0.tar.gz) = 46641504a1808c5ff6fb7d66be48d866848203899025fd386cc6e3dd5d9ec342 -SIZE (OpenChemistry-avogadrolibs-1.97.0_GH0.tar.gz) = 11456702 +TIMESTAMP = 1707763072 +SHA256 (OpenChemistry-avogadrolibs-1.99.0_GH0.tar.gz) = 34808e3c602b0f60f3c160ff0220832aee777db86e962e3f958c6327fb434063 +SIZE (OpenChemistry-avogadrolibs-1.99.0_GH0.tar.gz) = 4858298 SHA256 (OpenChemistry-molecules-b1e16c5_GH0.tar.gz) = 9aa48dd94022e022d2c9eb9802ba72a4bfd69c04a08a36d562bfffc7d24bf99b SIZE (OpenChemistry-molecules-b1e16c5_GH0.tar.gz) = 207309 SHA256 (OpenChemistry-crystals-73a5bbc_GH0.tar.gz) = f48a06bb9e4bdc1f7dbed22fe31b187b5aa490f5796f6927001228e9ced41a5e SIZE (OpenChemistry-crystals-73a5bbc_GH0.tar.gz) = 157627 +SHA256 (OpenChemistry-fragments-8dc711a_GH0.tar.gz) = 9d8060a66716f9c78d0ed2bb3b9a2a4f57700ce880ce548dc062698505b7eae7 +SIZE (OpenChemistry-fragments-8dc711a_GH0.tar.gz) = 2553176 diff --git a/science/avogadrolibs/files/patch-CMakeLists.txt b/science/avogadrolibs/files/patch-CMakeLists.txt index 20c0a425beb4..e8b431699707 100644 --- a/science/avogadrolibs/files/patch-CMakeLists.txt +++ b/science/avogadrolibs/files/patch-CMakeLists.txt @@ -1,8 +1,8 @@ - git is only needed when 'molecules' and 'crystals' aren't supplied by the caller ---- CMakeLists.txt.orig 2021-06-04 09:02:43 UTC +--- CMakeLists.txt.orig 2024-02-10 14:49:49 UTC +++ CMakeLists.txt -@@ -31,8 +31,8 @@ set(AvogadroLibs_VERSION_MINOR "94") +@@ -26,8 +26,8 @@ set(AvogadroLibs_VERSION set(AvogadroLibs_VERSION_PATCH "0") set(AvogadroLibs_VERSION "${AvogadroLibs_VERSION_MAJOR}.${AvogadroLibs_VERSION_MINOR}.${AvogadroLibs_VERSION_PATCH}") diff --git a/science/avogadrolibs/files/patch-avogadro_qtplugins_templatetool_CMakeLists.txt b/science/avogadrolibs/files/patch-avogadro_qtplugins_templatetool_CMakeLists.txt new file mode 100644 index 000000000000..943fea639111 --- /dev/null +++ b/science/avogadrolibs/files/patch-avogadro_qtplugins_templatetool_CMakeLists.txt @@ -0,0 +1,13 @@ +- backport a fix + +--- avogadro/qtplugins/templatetool/CMakeLists.txt.orig 2024-02-12 18:50:42 UTC ++++ avogadro/qtplugins/templatetool/CMakeLists.txt +@@ -24,7 +24,7 @@ avogadro_plugin(TemplateTool + ) + + # Install the fragments +-set(_molecules "${AvogadroLibs_SOURCE_DIR}/../fragments") ++set(_fragments "${AvogadroLibs_SOURCE_DIR}/../fragments") + + # Look in parallel directory for the molecule fragment repository + if(NOT EXISTS "${_fragments}") diff --git a/science/avogadrolibs/files/patch-avogadro_rendering_ambientocclusionspheregeometry.cpp b/science/avogadrolibs/files/patch-avogadro_rendering_ambientocclusionspheregeometry.cpp deleted file mode 100644 index ccdeabbfa119..000000000000 --- a/science/avogadrolibs/files/patch-avogadro_rendering_ambientocclusionspheregeometry.cpp +++ /dev/null @@ -1,29 +0,0 @@ ---- avogadro/rendering/ambientocclusionspheregeometry.cpp.orig 2018-10-16 22:25:02 UTC -+++ avogadro/rendering/ambientocclusionspheregeometry.cpp -@@ -930,7 +930,7 @@ public: - // draw - glDrawRangeElements(GL_TRIANGLES, 0, static_cast(m_numVertices), - static_cast(m_numIndices), GL_UNSIGNED_INT, -- reinterpret_cast(NULL)); -+ (const GLvoid*)nullptr); - - m_vbo.release(); - m_ibo.release(); -@@ -1004,7 +1004,7 @@ public: - // draw - glDrawRangeElements(GL_TRIANGLES, 0, static_cast(m_numVertices), - static_cast(m_numIndices), GL_UNSIGNED_INT, -- reinterpret_cast(NULL)); -+ (const GLvoid*)nullptr); - - m_vbo.release(); - m_ibo.release(); -@@ -1326,7 +1326,7 @@ void AmbientOcclusionSphereGeometry::ren - // Render the loaded spheres using the shader and bound VBO. - glDrawRangeElements(GL_TRIANGLES, 0, static_cast(d->numberOfVertices), - static_cast(d->numberOfIndices), GL_UNSIGNED_INT, -- reinterpret_cast(NULL)); -+ (const GLvoid*)nullptr); - - d->vbo.release(); - d->ibo.release(); diff --git a/science/avogadrolibs/files/patch-avogadro_rendering_spheregeometry.cpp b/science/avogadrolibs/files/patch-avogadro_rendering_spheregeometry.cpp deleted file mode 100644 index 06d5dc18b114..000000000000 --- a/science/avogadrolibs/files/patch-avogadro_rendering_spheregeometry.cpp +++ /dev/null @@ -1,11 +0,0 @@ ---- avogadro/rendering/spheregeometry.cpp.orig 2018-10-16 22:26:03 UTC -+++ avogadro/rendering/spheregeometry.cpp -@@ -196,7 +196,7 @@ void SphereGeometry::render(const Camera - // Render the loaded spheres using the shader and bound VBO. - glDrawRangeElements(GL_TRIANGLES, 0, static_cast(d->numberOfVertices), - static_cast(d->numberOfIndices), GL_UNSIGNED_INT, -- reinterpret_cast(NULL)); -+ (const GLvoid*)nullptr); - - d->vbo.release(); - d->ibo.release(); diff --git a/science/avogadrolibs/pkg-plist b/science/avogadrolibs/pkg-plist index f10e1f0d253d..fc97092daff8 100644 --- a/science/avogadrolibs/pkg-plist +++ b/science/avogadrolibs/pkg-plist @@ -3,6 +3,9 @@ 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/lennardjones.h include/avogadro/core/angleiterator.h include/avogadro/core/angletools.h include/avogadro/core/array.h @@ -52,6 +55,7 @@ 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 @@ -85,6 +89,7 @@ include/avogadro/io/xyzformat.h %%QT5%%include/avogadro/qtgui/fileformatdialog.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 @@ -103,6 +108,7 @@ include/avogadro/io/xyzformat.h %%QT5%%include/avogadro/qtgui/sceneplugin.h %%QT5%%include/avogadro/qtgui/scenepluginmodel.h %%QT5%%include/avogadro/qtgui/scriptloader.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 @@ -118,10 +124,14 @@ include/avogadro/quantumio/avogadroquantumioexport.h include/avogadro/quantumio/gamessus.h include/avogadro/quantumio/gaussiancube.h include/avogadro/quantumio/gaussianfchk.h +include/avogadro/quantumio/genericoutput.h include/avogadro/quantumio/molden.h include/avogadro/quantumio/mopacaux.h include/avogadro/quantumio/nwchemjson.h -include/avogadro/quantumio/nwchemlog.h +%%OPENGL%%include/avogadro/quantumio/nwchemlog.h +%%OPENGL%%include/avogadro/quantumio/orca.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 @@ -143,11 +153,15 @@ include/avogadro/quantumio/nwchemlog.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 @@ -166,14 +180,24 @@ include/avogadro/quantumio/nwchemlog.h %%QT5%%lib/avogadro2/libgwavi.a %%QT5%%lib/avogadro2/scripts/charges/antechamber.py %%QT5%%lib/avogadro2/scripts/charges/xtb.py +%%QT5%%lib/avogadro2/scripts/energy/ani2x.py +%%QT5%%lib/avogadro2/scripts/energy/gaff.py +%%QT5%%lib/avogadro2/scripts/energy/gfn1.py +%%QT5%%lib/avogadro2/scripts/energy/gfn2.py +%%QT5%%lib/avogadro2/scripts/energy/gfnff.py +%%QT5%%lib/avogadro2/scripts/energy/mmff94.py +%%QT5%%lib/avogadro2/scripts/energy/uff.py %%QT5%%lib/avogadro2/scripts/formatScripts/zyx.py +%%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 %%VTK%%lib/avogadro2/staticplugins/ColorOpacityMap.a +%%QT5%%lib/avogadro2/staticplugins/ConfigurePython.a %%QT5%%lib/avogadro2/staticplugins/CoordinateEditor.a %%QT5%%lib/avogadro2/staticplugins/CopyPaste.a %%QT5%%lib/avogadro2/staticplugins/Cp2kInput.a @@ -184,6 +208,7 @@ include/avogadro/quantumio/nwchemlog.h %%QT5%%lib/avogadro2/staticplugins/FetchPDB.a %%QT5%%lib/avogadro2/staticplugins/Focus.a %%QT5%%lib/avogadro2/staticplugins/Force.a +%%QT5%%lib/avogadro2/staticplugins/Forcefield.a %%QT5%%lib/avogadro2/staticplugins/GamessInput.a %%QT5%%lib/avogadro2/staticplugins/Hydrogens.a %%QT5%%lib/avogadro2/staticplugins/ImportPQR.a @@ -197,7 +222,6 @@ include/avogadro/quantumio/nwchemlog.h %%QT5%%lib/avogadro2/staticplugins/MeasureTool.a %%QT5%%lib/avogadro2/staticplugins/Meshes.a %%QT5%%lib/avogadro2/staticplugins/MolecularProperties.a -%%QT5%%lib/avogadro2/staticplugins/MongoChem.a %%QT5%%lib/avogadro2/staticplugins/Navigator.a %%QT5%%lib/avogadro2/staticplugins/NetworkDatabases.a %%QT5%%lib/avogadro2/staticplugins/NonCovalent.a @@ -205,6 +229,7 @@ include/avogadro/quantumio/nwchemlog.h %%QT5%%lib/avogadro2/staticplugins/OpenBabel.a %%QT5%%lib/avogadro2/staticplugins/OpenMMInput.a %%QT5%%lib/avogadro2/staticplugins/OverlayAxes.a +%%QT5%%lib/avogadro2/staticplugins/PLY.a %%QT5%%lib/avogadro2/staticplugins/POVRay.a %%QT5%%lib/avogadro2/staticplugins/PlayerTool.a %%VTK%%lib/avogadro2/staticplugins/PlotPdf.a @@ -220,14 +245,14 @@ include/avogadro/quantumio/nwchemlog.h %%QT5%%lib/avogadro2/staticplugins/Select.a %%QT5%%lib/avogadro2/staticplugins/Selection.a %%SPGLIB%%lib/avogadro2/staticplugins/SpaceGroup.a -%%QT5%%lib/avogadro2/staticplugins/Spectra.a %%QT5%%lib/avogadro2/staticplugins/Surfaces.a %%LIBMSYM%%lib/avogadro2/staticplugins/Symmetry.a %%LIBMSYM%%lib/avogadro2/staticplugins/SymmetryScene.a +%%QT5%%lib/avogadro2/staticplugins/TemplateTool.a %%QT5%%lib/avogadro2/staticplugins/ThreeDMol.a %%QT5%%lib/avogadro2/staticplugins/VRML.a %%QT5%%lib/avogadro2/staticplugins/VanDerWaals.a -%%QT5%%lib/avogadro2/staticplugins/VanDerWaalsAO.a +%%QT5%%lib/avogadro2/staticplugins/Vibrations.a %%QT5%%lib/avogadro2/staticplugins/Wireframe.a %%QT5%%lib/avogadro2/staticplugins/apbs.a %%QT5%%lib/avogadro2/staticplugins/commands.a @@ -236,39 +261,37 @@ lib/cmake/avogadrolibs/AvogadroLibsConfigVersion.cmake lib/cmake/avogadrolibs/AvogadroLibsTargets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/avogadrolibs/AvogadroLibsTargets.cmake lib/cmake/avogadrolibs/FindEigen3.cmake -lib/cmake/avogadrolibs/FindGLEW.cmake -lib/cmake/avogadrolibs/FindLibArchive.cmake lib/cmake/avogadrolibs/Findlibmsym.cmake lib/libAvogadroCalc.so lib/libAvogadroCalc.so.1 -lib/libAvogadroCalc.so.1.97.0 +lib/libAvogadroCalc.so.1.99.0 lib/libAvogadroCore.so lib/libAvogadroCore.so.1 -lib/libAvogadroCore.so.1.97.0 +lib/libAvogadroCore.so.1.99.0 lib/libAvogadroIO.so lib/libAvogadroIO.so.1 -lib/libAvogadroIO.so.1.97.0 +lib/libAvogadroIO.so.1.99.0 %%QT5%%lib/libAvogadroMoleQueue.so %%QT5%%lib/libAvogadroMoleQueue.so.1 -%%QT5%%lib/libAvogadroMoleQueue.so.1.97.0 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