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science/{,py-}avogadrolibs: Update 1.95.1 -> 1.97.0

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This commit is contained in:
Yuri Victorovich 2022-10-16 00:07:24 -07:00
parent e08eccc866
commit 0e793c131a
5 changed files with 66 additions and 26 deletions
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18
science/avogadrolibs/Makefile
View file

@ -1,6 +1,5 @@
PORTNAME= avogadrolibs
DISTVERSION= 1.95.1
PORTREVISION= 3
DISTVERSION= 1.97.0
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
@ -10,7 +9,8 @@ WWW= https://www.openchemistry.org/projects/avogadro2/
LICENSE= GPLv2
LICENSE_FILE= ${WRKSRC}/LICENSE
TEST_DEPENDS= googletest>0:devel/googletest
TEST_DEPENDS= googletest>0:devel/googletest \
molequeue>0:misc/molequeue
USES= cmake:testing compiler:c++17-lang eigen:3,build,run # eigen needs to be 'run' because it is written into cmake files
USE_LDCONFIG= yes
@ -18,13 +18,13 @@ USE_LDCONFIG= yes
USE_GITHUB= yes
GH_ACCOUNT= OpenChemistry
GH_TUPLE= OpenChemistry:molecules:b1e16c5:molecules/../molecules \
OpenChemistry:crystals:c3e2468:crystals/../crystals
OpenChemistry:crystals:73a5bbc:crystals/../crystals
CMAKE_ON= BUILD_SHARED_LIBS
CMAKE_TESTING_ON= ENABLE_TESTING
OPTIONS_DEFINE= HDF5 LIBARCHIVE LIBMSYM MMTF OPENGL QT5 SPGLIB VTK
OPTIONS_DEFAULT= LIBARCHIVE LIBMSYM MMTF OPENGL QT5 SPGLIB
OPTIONS_DEFAULT= LIBARCHIVE LIBMSYM OPENGL QT5 SPGLIB # MMTF
OPTIONS_SUB= yes
HDF5_CMAKE_BOOL= USE_HDF5
@ -44,6 +44,7 @@ LIBMSYM_IMPLIES= QT5 # enables the 'symmetry' Qt plugin
MMTF_DESC= Enable optional features using mmtf
MMTF_CMAKE_BOOL= USE_MMTF
MMTF_BUILD_DEPENDS= mmtf-cpp>0:science/mmtf-cpp
MMTF_BROKEN= see https://github.com/OpenChemistry/avogadrolibs/issues/1185
OPENGL_CMAKE_BOOL= USE_OPENGL
OPENGL_USES= gl
@ -61,10 +62,13 @@ SPGLIB_LIB_DEPENDS= libsymspg.so:science/spglib
SPGLIB_IMPLIES= QT5 # USE_SPGLIB only installs header file without USE_QT, and also installs SpaceGroup.a with USE_QT, see https://github.com/OpenChemistry/avogadrolibs/issues/610
VTK_DESC= Enable libraries that use VTK
VTK_USES= xorg
VTK_USE= QT=opengl XORG=x11
VTK_CMAKE_BOOL= USE_VTK
VTK_LIB_DEPENDS= libvtksys-8.2.so:math/vtk8
VTK_LIB_DEPENDS= libvtksys-9.1.so:math/vtk9 \
libfreetype.so:print/freetype2
VTK_IMPLIES= QT5
VTK_BROKEN= Needs https://github.com/psavery/genXrdPattern, etc
VTK_BROKEN= Needs https://github.com/psavery/genXrdPattern, see https://github.com/OpenChemistry/avogadrolibs/issues/1186
post-install:
@${RM} -r ${STAGEDIR}${PREFIX}/share/doc

10
science/avogadrolibs/distinfo
View file

@ -1,7 +1,7 @@
TIMESTAMP = 1644049029
SHA256 (OpenChemistry-avogadrolibs-1.95.1_GH0.tar.gz) = 52817eebfc0cf700e5f6c0c4455b460618ec0dd7cb4ede5d8fabc5a2d73a7816
SIZE (OpenChemistry-avogadrolibs-1.95.1_GH0.tar.gz) = 11015910
TIMESTAMP = 1665902523
SHA256 (OpenChemistry-avogadrolibs-1.97.0_GH0.tar.gz) = 46641504a1808c5ff6fb7d66be48d866848203899025fd386cc6e3dd5d9ec342
SIZE (OpenChemistry-avogadrolibs-1.97.0_GH0.tar.gz) = 11456702
SHA256 (OpenChemistry-molecules-b1e16c5_GH0.tar.gz) = 9aa48dd94022e022d2c9eb9802ba72a4bfd69c04a08a36d562bfffc7d24bf99b
SIZE (OpenChemistry-molecules-b1e16c5_GH0.tar.gz) = 207309
SHA256 (OpenChemistry-crystals-c3e2468_GH0.tar.gz) = db4ff16c3b5e6741914ae8b5e6e7b33b1f0e8b59d28916dab4e6fa9dd65fc633
SIZE (OpenChemistry-crystals-c3e2468_GH0.tar.gz) = 151836
SHA256 (OpenChemistry-crystals-73a5bbc_GH0.tar.gz) = f48a06bb9e4bdc1f7dbed22fe31b187b5aa490f5796f6927001228e9ced41a5e
SIZE (OpenChemistry-crystals-73a5bbc_GH0.tar.gz) = 157627

56
science/avogadrolibs/pkg-plist
View file

@ -1,16 +1,21 @@
%%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/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/connectedgroup.h
include/avogadro/core/coordinateblockgenerator.h
include/avogadro/core/coordinateset.h
include/avogadro/core/crystaltools.h
@ -27,6 +32,7 @@ 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
@ -56,6 +62,7 @@ include/avogadro/io/mdlformat.h
%%MMTF%%include/avogadro/io/mmtfformat.h
include/avogadro/io/pdbformat.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
@ -126,6 +133,7 @@ include/avogadro/quantumio/nwchemlog.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
@ -151,14 +159,21 @@ include/avogadro/quantumio/nwchemlog.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/commands/scale.py
%%QT5%%lib/avogadro2/scripts/charges/antechamber.py
%%QT5%%lib/avogadro2/scripts/charges/xtb.py
%%QT5%%lib/avogadro2/scripts/formatScripts/zyx.py
%%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/CloseContacts.a
%%VTK%%lib/avogadro2/staticplugins/ColorOpacityMap.a
%%QT5%%lib/avogadro2/staticplugins/CoordinateEditor.a
%%QT5%%lib/avogadro2/staticplugins/CopyPaste.a
%%QT5%%lib/avogadro2/staticplugins/Cp2kInput.a
@ -167,12 +182,14 @@ include/avogadro/quantumio/nwchemlog.h
%%QT5%%lib/avogadro2/staticplugins/CustomElements.a
%%QT5%%lib/avogadro2/staticplugins/Editor.a
%%QT5%%lib/avogadro2/staticplugins/FetchPDB.a
%%QT5%%lib/avogadro2/staticplugins/Focus.a
%%QT5%%lib/avogadro2/staticplugins/Force.a
%%QT5%%lib/avogadro2/staticplugins/GamessInput.a
%%QT5%%lib/avogadro2/staticplugins/Hydrogens.a
%%QT5%%lib/avogadro2/staticplugins/ImportPQR.a
%%QT5%%lib/avogadro2/staticplugins/InsertFragment.a
%%QT5%%lib/avogadro2/staticplugins/Label.a
%%QT5%%lib/avogadro2/staticplugins/LabelEditor.a
%%QT5%%lib/avogadro2/staticplugins/LammpsInput.a
%%QT5%%lib/avogadro2/staticplugins/Licorice.a
%%QT5%%lib/avogadro2/staticplugins/LineFormatInput.a
@ -183,16 +200,22 @@ include/avogadro/quantumio/nwchemlog.h
%%QT5%%lib/avogadro2/staticplugins/MongoChem.a
%%QT5%%lib/avogadro2/staticplugins/Navigator.a
%%QT5%%lib/avogadro2/staticplugins/NetworkDatabases.a
%%QT5%%lib/avogadro2/staticplugins/NonCovalent.a
%%QT5%%lib/avogadro2/staticplugins/NucleicInput.a
%%QT5%%lib/avogadro2/staticplugins/OpenBabel.a
%%QT5%%lib/avogadro2/staticplugins/OpenMMInput.a
%%QT5%%lib/avogadro2/staticplugins/OverlayAxes.a
%%QT5%%lib/avogadro2/staticplugins/POVRay.a
%%QT5%%lib/avogadro2/staticplugins/PlayerTool.a
%%VTK%%lib/avogadro2/staticplugins/PlotPdf.a
%%VTK%%lib/avogadro2/staticplugins/PlotRmsd.a
%%VTK%%lib/avogadro2/staticplugins/PlotXrd.a
%%LIBARCHIVE%%lib/avogadro2/staticplugins/PluginDownloader.a
%%QT5%%lib/avogadro2/staticplugins/PropertyTables.a
%%QT5%%lib/avogadro2/staticplugins/QuantumInput.a
%%QT5%%lib/avogadro2/staticplugins/ResetView.a
%%QT5%%lib/avogadro2/staticplugins/SVG.a
%%QT5%%lib/avogadro2/staticplugins/ScriptCharges.a
%%QT5%%lib/avogadro2/staticplugins/ScriptFileFormats.a
%%QT5%%lib/avogadro2/staticplugins/Select.a
%%QT5%%lib/avogadro2/staticplugins/Selection.a
@ -216,30 +239,36 @@ 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/libAvogadroCore.so
lib/libAvogadroCore.so.1
lib/libAvogadroCore.so.1.95.1
lib/libAvogadroCore.so.1.97.0
lib/libAvogadroIO.so
lib/libAvogadroIO.so.1
lib/libAvogadroIO.so.1.95.1
lib/libAvogadroIO.so.1.97.0
%%QT5%%lib/libAvogadroMoleQueue.so
%%QT5%%lib/libAvogadroMoleQueue.so.1
%%QT5%%lib/libAvogadroMoleQueue.so.1.95.1
%%QT5%%lib/libAvogadroMoleQueue.so.1.97.0
%%QT5%%lib/libAvogadroQtGui.so
%%QT5%%lib/libAvogadroQtGui.so.1
%%QT5%%lib/libAvogadroQtGui.so.1.95.1
%%QT5%%lib/libAvogadroQtGui.so.1.97.0
%%QT5%%lib/libAvogadroQtOpenGL.so
%%QT5%%lib/libAvogadroQtOpenGL.so.1
%%QT5%%lib/libAvogadroQtOpenGL.so.1.95.1
%%QT5%%lib/libAvogadroQtOpenGL.so.1.97.0
%%QT5%%lib/libAvogadroQtPlugins.so
%%QT5%%lib/libAvogadroQtPlugins.so.1
%%QT5%%lib/libAvogadroQtPlugins.so.1.95.1
%%QT5%%lib/libAvogadroQtPlugins.so.1.97.0
lib/libAvogadroQuantumIO.so
lib/libAvogadroQuantumIO.so.1
lib/libAvogadroQuantumIO.so.1.95.1
lib/libAvogadroQuantumIO.so.1.97.0
%%OPENGL%%lib/libAvogadroRendering.so
%%OPENGL%%lib/libAvogadroRendering.so.1
%%OPENGL%%lib/libAvogadroRendering.so.1.95.1
%%OPENGL%%lib/libAvogadroRendering.so.1.97.0
%%VTK%%lib/libAvogadroVtk.so
%%VTK%%lib/libAvogadroVtk.so.1
%%VTK%%lib/libAvogadroVtk.so.1.97.0
%%QT5%%share/avogadro2/crystals/README.md
%%QT5%%share/avogadro2/crystals/antimonides/AlSb.cif
%%QT5%%share/avogadro2/crystals/antimonides/GaSb.cif
@ -260,9 +289,11 @@ lib/libAvogadroQuantumIO.so.1.95.1
%%QT5%%share/avogadro2/crystals/carbides/WC.cif
%%QT5%%share/avogadro2/crystals/carbonates/CaCO3-Calcite.cif
%%QT5%%share/avogadro2/crystals/carbonates/CaMgC2O6-Dolomite.cif
%%QT5%%share/avogadro2/crystals/carbonates/FeCO3-Siderte.cif
%%QT5%%share/avogadro2/crystals/carbonates/Li2CO3-Zabuyelite.cif
%%QT5%%share/avogadro2/crystals/carbonates/MgCO3-Magnesite.cif
%%QT5%%share/avogadro2/crystals/carbonates/Na2CO3-Natrite.cif
%%QT5%%share/avogadro2/crystals/carbonates/NaHCO3-Nahcolite.cif
%%QT5%%share/avogadro2/crystals/clays/Al2Si2O9H4-Dickite.cif
%%QT5%%share/avogadro2/crystals/clays/Al2Si2O9H4-Kaolinite.cif
%%QT5%%share/avogadro2/crystals/clays/Al2Si2O9H4-Nacrite.cif
@ -385,6 +416,7 @@ lib/libAvogadroQuantumIO.so.1.95.1
%%QT5%%share/avogadro2/crystals/halides/AgCl-Chlorargyrite.cif
%%QT5%%share/avogadro2/crystals/halides/AlCl3.cif
%%QT5%%share/avogadro2/crystals/halides/AlNa3F6-Cryolite.cif
%%QT5%%share/avogadro2/crystals/halides/CaCl2-Hydrophilite.cif
%%QT5%%share/avogadro2/crystals/halides/CaF2-Fluorite.cif
%%QT5%%share/avogadro2/crystals/halides/CdCl2.cif
%%QT5%%share/avogadro2/crystals/halides/CdI2.cif
@ -395,6 +427,7 @@ lib/libAvogadroQuantumIO.so.1.95.1
%%QT5%%share/avogadro2/crystals/halides/HgCl-Calomel.cif
%%QT5%%share/avogadro2/crystals/halides/KBr.cif
%%QT5%%share/avogadro2/crystals/halides/KCl-Sylvite.cif
%%QT5%%share/avogadro2/crystals/halides/LiCl.cif
%%QT5%%share/avogadro2/crystals/halides/NaCl-Halite.cif
%%QT5%%share/avogadro2/crystals/halides/PbFCl-Matlockite.cif
%%QT5%%share/avogadro2/crystals/hydrides/KH.cif
@ -427,6 +460,7 @@ lib/libAvogadroQuantumIO.so.1.95.1
%%QT5%%share/avogadro2/crystals/nitrides/GaN.cif
%%QT5%%share/avogadro2/crystals/nitrides/InN.cif
%%QT5%%share/avogadro2/crystals/nitrides/Si3N4-beta.cif
%%QT5%%share/avogadro2/crystals/nitrides/TiN-Osbornite.cif
%%QT5%%share/avogadro2/crystals/other/(NH4)MgPO4-6(H2O)-Struvite.cif
%%QT5%%share/avogadro2/crystals/other/C10H10Fe-Ferrocene.cif
%%QT5%%share/avogadro2/crystals/other/Ca2C4O10H2.57-Oxalate-Whewellite.cif
@ -527,7 +561,9 @@ lib/libAvogadroQuantumIO.so.1.95.1
%%QT5%%share/avogadro2/crystals/sulfates/CaSO4-Anhydrite.cif
%%QT5%%share/avogadro2/crystals/sulfates/CoSO4.cif
%%QT5%%share/avogadro2/crystals/sulfates/CuSO4.cif
%%QT5%%share/avogadro2/crystals/sulfates/H4SO5.cif
%%QT5%%share/avogadro2/crystals/sulfates/MgSO4.cif
%%QT5%%share/avogadro2/crystals/sulfates/Na2SO4.cif
%%QT5%%share/avogadro2/crystals/sulfates/PbSO4-Anglesite.cif
%%QT5%%share/avogadro2/crystals/sulfates/SrSO4-Celestine.cif
%%QT5%%share/avogadro2/crystals/sulfides/Bi2S3-Bismuthinite.cif

2
science/py-avogadrolibs/Makefile
View file

@ -1,5 +1,5 @@
PORTNAME= avogadrolibs
DISTVERSION= 1.95.1
DISTVERSION= 1.97.0
CATEGORIES= science
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}

6
science/py-avogadrolibs/distinfo
View file

@ -1,3 +1,3 @@
TIMESTAMP = 1644050284
SHA256 (OpenChemistry-avogadrolibs-1.95.1_GH0.tar.gz) = 52817eebfc0cf700e5f6c0c4455b460618ec0dd7cb4ede5d8fabc5a2d73a7816
SIZE (OpenChemistry-avogadrolibs-1.95.1_GH0.tar.gz) = 11015910
TIMESTAMP = 1665903668
SHA256 (OpenChemistry-avogadrolibs-1.97.0_GH0.tar.gz) = 46641504a1808c5ff6fb7d66be48d866848203899025fd386cc6e3dd5d9ec342
SIZE (OpenChemistry-avogadrolibs-1.97.0_GH0.tar.gz) = 11456702