Mon Jun 29 12:10:34 2020 UTC ()
openbabel: Update to 3.1.1

* Depends on boost. If you have boost, cmake detects boost and it causes
  build failure.

Changelog:
3.1.1
This version primarily reflects fixes for packaging on Linux and FreeBSD
relative to 3.1.0. No features or significant bug fixes were involved.

3.1.0
This version represents additional API and is backwards-compatible with the 3.0 release.

Significant features and fixes

    Fixed tautomer code (by timvdm #2171)
    New functionality: Support for periodic boundary conditions. See additional option -p for MMCIF format, and write option 'g' for CIF. (by bbucior, #1853)
    New functionality: Add distance geometry method (by n-yoshikawa, #1875, by timvdm #2158)
    Fixed crashes with new 3D coordinate generation (by timvdm #2149 and ghutchis #2150)

New features and improvements

    New file format: Wiswesser Line Notation reader from Roger Sayle (by baoilleach, #2084)
    New option: Add the --neutralize operation to convert charged atoms to neutral (by baoilleach, #2109)
    Update GAS CONSTANT to 2018 CODATA recommended value (by e-kwsm, #2045)
    Support #0 in SMARTS so that asterisks can be matched (by baoilleach, #2079)
    Bring back support for lowercase elements and D/T in GetAtomicNum(). (by baoilleach, #2100)
    Change docstrings of add/delete hydrogens to better reflect their functionality (by baoilleach, #2110)
    Support kekulization of aromatic sulfoxides (by baoilleach, #2121)
    Enable casting to StereoBase in the Python bindings (by baoilleach, #2124)
    OBBuilder: Add error message for ring/rigid fragments with all zero coords. (by timvdm, #2149)
    R script updates (by khoran, #2145)
    Be more strict when parsing charges in SMILES (by baoilleach, #2132)
    Improve tools/obconformer.cpp (by e-kwsm, #2154)

Bug fixes

    Fix CMake error with R and C# bindings (by ghutchis, #2051)
    Rename MAESTRO extensions from uppercase to lowercase (by baoilleach, #2053)
    Fix file format docstrings that were causing problems with Sphinx or GUI (by baoilleach, #2054)
    Fix BUILD_SHARED=OFF (by dkoes, #2056)
    Fix import of openbabel (by e-kwsm, #2058)
    Update for Open Babel 3 (by e-kwsm, #2060)
    Fix maeparser compile error with some Boost configs (by fredrikw, #2076)
    Find or build maeparser & coordgen libraries (by ricrogz, #2064)
    Fix issue #2095, caused by incorrect application of protonated SMARTS (by au1985, #2102)
    Fix issue #1794, UFF atom typing for deuterium (by ghutchis, #2114)
    Fix segfault on SMI to InChI conversion when using "-d" (by timvdm, #2115)
    Correct the path to the openbabel-python.cpp (by baoilleach, #2119)
    Remove fragments with zero coordinates - fixes #2144. (by ghutchis, #2150)
    Fix issue #2125 - Zero occupancy in cif file treated as 1.0. (by orex, #2136)
    Fix #2071 - obrms parser segmentation fault (by e-kwsm, #2073)
    Fix #2098 - OBDistanceGeometry is unavailable to users (by n-yoshikawa, #2105)
    Set MAEPARSER_BUILD_SHARED_LIBS (fix #2089) (by e-kwsm, #2155)
    Fix the import of Tkinter in Python 3+ (by mrakitin, #2157)
    Fix for segault (with regression test) (by dkoes, #2162)
    Follow-up with missing spelling fixes from #2163 (by mrakitin, #2166)
    Prefer std::fabs resolves build problem on mac-current (by ghutchis, #2168)
    Fix distance geometry stereo issues (by timvdm, #2158)
    Merge of "Improve OBConversion::WriteString() and WriteFile() initialization" (adalke) #1923 (by baoilleach, #2176)
    Fix output format in the cifformat writer (by afonari, #2170)

Development/Build/Install improvements

    Avoid using namespace in headers (by e-kwsm, #2055)
    Remove babel doc (by e-kwsm, #2057)
    Do not hard-code Open Babel major version for include directory (by e-kwsm, #2059)
    Patched to build on NetBSD (by voidpin, #2093)
    Update download link (by njzjz, #2094)
    Fix GitHub ISSUE_TEMPLATE (by RMeli, #2082)
    Define OpenBabel3_LIBRARY (by dkoes, #2086)
    Initial GitHub action - misspell-fixer (by ghutchis, #2163)
    Automated GitHub builds (by ghutchis, #2165)


(ryoon)
diff -r1.40 -r1.41 pkgsrc/biology/openbabel/Makefile
diff -r1.4 -r1.5 pkgsrc/biology/openbabel/PLIST
diff -r1.10 -r1.11 pkgsrc/biology/openbabel/distinfo
diff -r1.1.1.1 -r1.2 pkgsrc/biology/openbabel/options.mk
diff -r1.5 -r0 pkgsrc/biology/openbabel/patches/patch-doc_CMakeLists.txt
diff -r1.1 -r0 pkgsrc/biology/openbabel/patches/patch-openbabel-3.pc.cmake
diff -r1.1 -r0 pkgsrc/biology/openbabel/patches/patch-src_conformersearch.cpp
diff -r1.1 -r0 pkgsrc/biology/openbabel/patches/patch-src_formats_confabreport.cpp
diff -r1.1 -r0 pkgsrc/biology/openbabel/patches/patch-test_addhtest.cpp

cvs diff -r1.40 -r1.41 pkgsrc/biology/openbabel/Makefile (expand / switch to unified diff)

--- pkgsrc/biology/openbabel/Makefile 2020/06/02 08:22:32 1.40
+++ pkgsrc/biology/openbabel/Makefile 2020/06/29 12:10:34 1.41
@@ -1,38 +1,39 @@ @@ -1,38 +1,39 @@
1# $NetBSD: Makefile,v 1.40 2020/06/02 08:22:32 adam Exp $ 1# $NetBSD: Makefile,v 1.41 2020/06/29 12:10:34 ryoon Exp $
2# 2#
3 3
4GITHUB_PROJECT= openbabel 4GITHUB_PROJECT= openbabel
5DISTNAME= openbabel-${RELVERSION:S/-/./g} 5DISTNAME= openbabel-${RELVERSION:S/-/./g}
6PKGREVISION= 5 
7CATEGORIES= biology 6CATEGORIES= biology
8MASTER_SITES= ${MASTER_SITE_GITHUB:=openbabel/} 7MASTER_SITES= ${MASTER_SITE_GITHUB:=openbabel/}
9GITHUB_TAG= ${PKGBASE}-${RELVERSION} 8GITHUB_TAG= ${PKGBASE}-${RELVERSION}
10 9
11MAINTAINER= pkgsrc-users@NetBSD.org 10MAINTAINER= pkgsrc-users@NetBSD.org
12HOMEPAGE= http://openbabel.org/ 11HOMEPAGE= http://openbabel.org/
13COMMENT= Chemistry file translation program 12COMMENT= Chemistry file translation program
14LICENSE= gnu-gpl-v2 13LICENSE= gnu-gpl-v2
15 14
16RELVERSION= 3-0-0 15RELVERSION= 3-1-1
17 16
18USE_LANGUAGES= c gnu++11 17USE_LANGUAGES= c gnu++11
19USE_TOOLS+= pkg-config 18USE_TOOLS+= pkg-config
20USE_CMAKE= yes 19USE_CMAKE= yes
21 20
22PKGCONFIG_OVERRIDE+= openbabel-3.pc.cmake 21PKGCONFIG_OVERRIDE+= openbabel-3.pc.cmake
23 22
24.include "options.mk" 23.include "options.mk"
25 24
26CONFIGURE_DIRS= ${WRKDIR}/build 25CONFIGURE_DIRS= ${WRKDIR}/build
27CMAKE_ARG_PATH= ${WRKSRC} 26CMAKE_ARG_PATH= ${WRKSRC}
28 27
29CMAKE_ARGS+= -DLLVM_CONFIG=${LLVM_CONFIG_PATH:Q} 28CMAKE_ARGS+= -DLLVM_CONFIG=${LLVM_CONFIG_PATH:Q}
30 29
31post-extract: 30post-extract:
32 ${MKDIR} ${WRKDIR}/build 31 ${MKDIR} ${WRKDIR}/build
33 32
34.include "../../graphics/cairo/buildlink3.mk" 33.include "../../devel/boost-headers/buildlink3.mk"
 34.include "../../devel/boost-libs/buildlink3.mk"
35.include "../../devel/zlib/buildlink3.mk" 35.include "../../devel/zlib/buildlink3.mk"
36.include "../../math/eigen2/buildlink3.mk" 36.include "../../graphics/cairo/buildlink3.mk"
 37.include "../../math/eigen3/buildlink3.mk"
37.include "../../textproc/libxml2/buildlink3.mk" 38.include "../../textproc/libxml2/buildlink3.mk"
38.include "../../mk/bsd.pkg.mk" 39.include "../../mk/bsd.pkg.mk"

cvs diff -r1.4 -r1.5 pkgsrc/biology/openbabel/PLIST (expand / switch to unified diff)

--- pkgsrc/biology/openbabel/PLIST 2019/11/20 17:02:12 1.4
+++ pkgsrc/biology/openbabel/PLIST 2020/06/29 12:10:34 1.5
@@ -1,33 +1,68 @@ @@ -1,33 +1,68 @@
1@comment $NetBSD: PLIST,v 1.4 2019/11/20 17:02:12 kamil Exp $ 1@comment $NetBSD: PLIST,v 1.5 2020/06/29 12:10:34 ryoon Exp $
2bin/obabel 2bin/obabel
3bin/obconformer 3bin/obconformer
 4bin/obdistgen
 5${PLIST.wx-gui}bin/obgui
4bin/obenergy 6bin/obenergy
5bin/obfit 7bin/obfit
6bin/obfitall 8bin/obfitall
7bin/obgen 9bin/obgen
8bin/obgrep 10bin/obgrep
9bin/obminimize 11bin/obminimize
10bin/obmm 12bin/obmm
11bin/obprobe 13bin/obprobe
12bin/obprop 14bin/obprop
 15bin/obrms
13bin/obrotamer 16bin/obrotamer
14bin/obrotate 17bin/obrotate
15bin/obspectrophore 18bin/obspectrophore
16bin/obsym 19bin/obsym
17bin/obtautomer 20bin/obtautomer
18bin/obthermo 21bin/obthermo
19bin/roundtrip 22bin/roundtrip
 23include/coordgen/CoordgenConfig.hpp
 24include/coordgen/CoordgenFragmentBuilder.h
 25include/coordgen/CoordgenFragmenter.h
 26include/coordgen/CoordgenMacrocycleBuilder.h
 27include/coordgen/CoordgenMinimizer.h
 28include/coordgen/sketcherMinimizer.h
 29include/coordgen/sketcherMinimizerAtom.h
 30include/coordgen/sketcherMinimizerBendInteraction.h
 31include/coordgen/sketcherMinimizerBond.h
 32include/coordgen/sketcherMinimizerClashInteraction.h
 33include/coordgen/sketcherMinimizerEZConstrainInteraction.h
 34include/coordgen/sketcherMinimizerFragment.h
 35include/coordgen/sketcherMinimizerInteraction.h
 36include/coordgen/sketcherMinimizerMarchingSquares.h
 37include/coordgen/sketcherMinimizerMaths.h
 38include/coordgen/sketcherMinimizerMolecule.h
 39include/coordgen/sketcherMinimizerResidue.h
 40include/coordgen/sketcherMinimizerResidueInteraction.h
 41include/coordgen/sketcherMinimizerRing.h
 42include/coordgen/sketcherMinimizerStretchInteraction.h
20include/inchi/inchi_api.h 43include/inchi/inchi_api.h
 44include/maeparser/Buffer.hpp
 45include/maeparser/MaeBlock.hpp
 46include/maeparser/MaeConstants.hpp
 47include/maeparser/MaeParser.hpp
 48include/maeparser/MaeParserConfig.hpp
 49include/maeparser/Reader.hpp
 50include/maeparser/Writer.hpp
 51include/openbabel3/LBFGS.h
 52include/openbabel3/LBFGS/LineSearchBacktracking.h
 53include/openbabel3/LBFGS/LineSearchBracketing.h
 54include/openbabel3/LBFGS/LineSearchNocedalWright.h
 55include/openbabel3/LBFGS/Param.h
21include/openbabel3/openbabel/alias.h 56include/openbabel3/openbabel/alias.h
22include/openbabel3/openbabel/atom.h 57include/openbabel3/openbabel/atom.h
23include/openbabel3/openbabel/babelconfig.h 58include/openbabel3/openbabel/babelconfig.h
24include/openbabel3/openbabel/base.h 59include/openbabel3/openbabel/base.h
25include/openbabel3/openbabel/bitvec.h 60include/openbabel3/openbabel/bitvec.h
26include/openbabel3/openbabel/bond.h 61include/openbabel3/openbabel/bond.h
27include/openbabel3/openbabel/bondtyper.h 62include/openbabel3/openbabel/bondtyper.h
28include/openbabel3/openbabel/builder.h 63include/openbabel3/openbabel/builder.h
29include/openbabel3/openbabel/canon.h 64include/openbabel3/openbabel/canon.h
30include/openbabel3/openbabel/chains.h 65include/openbabel3/openbabel/chains.h
31include/openbabel3/openbabel/chargemodel.h 66include/openbabel3/openbabel/chargemodel.h
32include/openbabel3/openbabel/chemdrawcdx.h 67include/openbabel3/openbabel/chemdrawcdx.h
33include/openbabel3/openbabel/conformersearch.h 68include/openbabel3/openbabel/conformersearch.h
@@ -93,225 +128,236 @@ include/openbabel3/openbabel/shared_ptr. @@ -93,225 +128,236 @@ include/openbabel3/openbabel/shared_ptr.
93include/openbabel3/openbabel/spectrophore.h 128include/openbabel3/openbabel/spectrophore.h
94include/openbabel3/openbabel/stereo/bindings.h 129include/openbabel3/openbabel/stereo/bindings.h
95include/openbabel3/openbabel/stereo/cistrans.h 130include/openbabel3/openbabel/stereo/cistrans.h
96include/openbabel3/openbabel/stereo/squareplanar.h 131include/openbabel3/openbabel/stereo/squareplanar.h
97include/openbabel3/openbabel/stereo/stereo.h 132include/openbabel3/openbabel/stereo/stereo.h
98include/openbabel3/openbabel/stereo/tetrahedral.h 133include/openbabel3/openbabel/stereo/tetrahedral.h
99include/openbabel3/openbabel/stereo/tetranonplanar.h 134include/openbabel3/openbabel/stereo/tetranonplanar.h
100include/openbabel3/openbabel/stereo/tetraplanar.h 135include/openbabel3/openbabel/stereo/tetraplanar.h
101include/openbabel3/openbabel/tautomer.h 136include/openbabel3/openbabel/tautomer.h
102include/openbabel3/openbabel/text.h 137include/openbabel3/openbabel/text.h
103include/openbabel3/openbabel/tokenst.h 138include/openbabel3/openbabel/tokenst.h
104include/openbabel3/openbabel/typer.h 139include/openbabel3/openbabel/typer.h
105include/openbabel3/openbabel/xml.h 140include/openbabel3/openbabel/xml.h
 141lib/cmake/coordgen-config-release.cmake
 142lib/cmake/coordgen-config.cmake
 143lib/cmake/maeparser-config-release.cmake
 144lib/cmake/maeparser-config.cmake
106lib/cmake/openbabel3/OpenBabel3Config.cmake 145lib/cmake/openbabel3/OpenBabel3Config.cmake
107lib/cmake/openbabel3/OpenBabel3ConfigVersion.cmake 146lib/cmake/openbabel3/OpenBabel3ConfigVersion.cmake
108lib/cmake/openbabel3/OpenBabel3_EXPORTS-release.cmake 147lib/cmake/openbabel3/OpenBabel3_EXPORTS-release.cmake
109lib/cmake/openbabel3/OpenBabel3_EXPORTS.cmake 148lib/cmake/openbabel3/OpenBabel3_EXPORTS.cmake
 149lib/libcoordgen.so
 150lib/libcoordgen.so.1
 151lib/libcoordgen.so.1.4.0
110lib/libinchi.so 152lib/libinchi.so
111lib/libinchi.so.0 153lib/libinchi.so.0
112lib/libinchi.so.0.4.1 154lib/libinchi.so.0.4.1
 155lib/libmaeparser.so
 156lib/libmaeparser.so.1
 157lib/libmaeparser.so.1.2.3
113lib/libopenbabel.so 158lib/libopenbabel.so
114lib/libopenbabel.so.6 159lib/libopenbabel.so.7
115lib/libopenbabel.so.6.0.0 160lib/libopenbabel.so.7.0.0
116lib/openbabel/${PKGVERSION}/APIInterface.so 161lib/openbabel/3.1.0/APIInterface.so
117lib/openbabel/${PKGVERSION}/CSRformat.so 162lib/openbabel/3.1.0/CSRformat.so
118lib/openbabel/${PKGVERSION}/MCDLformat.so 163lib/openbabel/3.1.0/MCDLformat.so
119lib/openbabel/${PKGVERSION}/MNAformat.so 164lib/openbabel/3.1.0/MNAformat.so
120lib/openbabel/${PKGVERSION}/PQSformat.so 165lib/openbabel/3.1.0/PQSformat.so
121lib/openbabel/${PKGVERSION}/abinitformat.so 166lib/openbabel/3.1.0/abinitformat.so
122lib/openbabel/${PKGVERSION}/acesformat.so 167lib/openbabel/3.1.0/acesformat.so
123lib/openbabel/${PKGVERSION}/acrformat.so 168lib/openbabel/3.1.0/acrformat.so
124lib/openbabel/${PKGVERSION}/adfformat.so 169lib/openbabel/3.1.0/adfformat.so
125lib/openbabel/${PKGVERSION}/alchemyformat.so 170lib/openbabel/3.1.0/alchemyformat.so
126lib/openbabel/${PKGVERSION}/amberformat.so 171lib/openbabel/3.1.0/amberformat.so
127lib/openbabel/${PKGVERSION}/aoforceformat.so 172lib/openbabel/3.1.0/aoforceformat.so
128lib/openbabel/${PKGVERSION}/asciiformat.so 173lib/openbabel/3.1.0/asciiformat.so
129lib/openbabel/${PKGVERSION}/balstformat.so 174lib/openbabel/3.1.0/balstformat.so
130lib/openbabel/${PKGVERSION}/bgfformat.so 175lib/openbabel/3.1.0/bgfformat.so
131lib/openbabel/${PKGVERSION}/boxformat.so 176lib/openbabel/3.1.0/boxformat.so
132lib/openbabel/${PKGVERSION}/cacaoformat.so 177lib/openbabel/3.1.0/cacaoformat.so
133lib/openbabel/${PKGVERSION}/cacheformat.so 178lib/openbabel/3.1.0/cacheformat.so
134lib/openbabel/${PKGVERSION}/carformat.so 179lib/openbabel/3.1.0/carformat.so
135lib/openbabel/${PKGVERSION}/castepformat.so 180lib/openbabel/3.1.0/castepformat.so
136lib/openbabel/${PKGVERSION}/cccformat.so 181lib/openbabel/3.1.0/cccformat.so
137lib/openbabel/${PKGVERSION}/cdxmlformat.so 182lib/openbabel/3.1.0/cdxmlformat.so
138lib/openbabel/${PKGVERSION}/chem3dformat.so 183lib/openbabel/3.1.0/chem3dformat.so
139lib/openbabel/${PKGVERSION}/chemdoodlejsonformat.so 184lib/openbabel/3.1.0/chemdoodlejsonformat.so
140lib/openbabel/${PKGVERSION}/chemdrawcdx.so 185lib/openbabel/3.1.0/chemdrawcdx.so
141lib/openbabel/${PKGVERSION}/chemdrawct.so 186lib/openbabel/3.1.0/chemdrawct.so
142lib/openbabel/${PKGVERSION}/chemkinformat.so 187lib/openbabel/3.1.0/chemkinformat.so
143lib/openbabel/${PKGVERSION}/chemtoolformat.so 188lib/openbabel/3.1.0/chemtoolformat.so
144lib/openbabel/${PKGVERSION}/cifformat.so 189lib/openbabel/3.1.0/cifformat.so
145lib/openbabel/${PKGVERSION}/cmlformat.so 190lib/openbabel/3.1.0/cmlformat.so
146lib/openbabel/${PKGVERSION}/cmlreactformat.so 191lib/openbabel/3.1.0/cmlreactformat.so
147lib/openbabel/${PKGVERSION}/cofformat.so 192lib/openbabel/3.1.0/cofformat.so
148lib/openbabel/${PKGVERSION}/confabreport.so 193lib/openbabel/3.1.0/confabreport.so
149lib/openbabel/${PKGVERSION}/copyformat.so 194lib/openbabel/3.1.0/copyformat.so
150lib/openbabel/${PKGVERSION}/crkformat.so 195lib/openbabel/3.1.0/crkformat.so
151lib/openbabel/${PKGVERSION}/crystal09format.so 196lib/openbabel/3.1.0/crystal09format.so
152lib/openbabel/${PKGVERSION}/cssrformat.so 197lib/openbabel/3.1.0/cssrformat.so
153lib/openbabel/${PKGVERSION}/daltonformat.so 198lib/openbabel/3.1.0/daltonformat.so
154lib/openbabel/${PKGVERSION}/dlpolyformat.so 199lib/openbabel/3.1.0/dlpolyformat.so
155lib/openbabel/${PKGVERSION}/dmolformat.so 200lib/openbabel/3.1.0/dmolformat.so
156lib/openbabel/${PKGVERSION}/exyzformat.so 201lib/openbabel/3.1.0/exyzformat.so
157lib/openbabel/${PKGVERSION}/fastaformat.so 202lib/openbabel/3.1.0/fastaformat.so
158lib/openbabel/${PKGVERSION}/fastsearchformat.so 203lib/openbabel/3.1.0/fastsearchformat.so
159lib/openbabel/${PKGVERSION}/fchkformat.so 204lib/openbabel/3.1.0/fchkformat.so
160lib/openbabel/${PKGVERSION}/featformat.so 205lib/openbabel/3.1.0/featformat.so
161lib/openbabel/${PKGVERSION}/fhformat.so 206lib/openbabel/3.1.0/fhformat.so
162lib/openbabel/${PKGVERSION}/fhiaimsformat.so 207lib/openbabel/3.1.0/fhiaimsformat.so
163lib/openbabel/${PKGVERSION}/fingerprintformat.so 208lib/openbabel/3.1.0/fingerprintformat.so
164lib/openbabel/${PKGVERSION}/fpsformat.so 209lib/openbabel/3.1.0/fpsformat.so
165lib/openbabel/${PKGVERSION}/freefracformat.so 210lib/openbabel/3.1.0/freefracformat.so
166lib/openbabel/${PKGVERSION}/gamessformat.so 211lib/openbabel/3.1.0/gamessformat.so
167lib/openbabel/${PKGVERSION}/gamessukformat.so 212lib/openbabel/3.1.0/gamessukformat.so
168lib/openbabel/${PKGVERSION}/gausscubeformat.so 213lib/openbabel/3.1.0/gausscubeformat.so
169lib/openbabel/${PKGVERSION}/gaussformat.so 214lib/openbabel/3.1.0/gaussformat.so
170lib/openbabel/${PKGVERSION}/gausszmatformat.so 215lib/openbabel/3.1.0/gausszmatformat.so
171lib/openbabel/${PKGVERSION}/ghemicalformat.so 216lib/openbabel/3.1.0/ghemicalformat.so
172lib/openbabel/${PKGVERSION}/groformat.so 217lib/openbabel/3.1.0/groformat.so
173lib/openbabel/${PKGVERSION}/gromos96format.so 218lib/openbabel/3.1.0/gromos96format.so
174lib/openbabel/${PKGVERSION}/gulpformat.so 219lib/openbabel/3.1.0/gulpformat.so
175lib/openbabel/${PKGVERSION}/hinformat.so 220lib/openbabel/3.1.0/hinformat.so
176lib/openbabel/${PKGVERSION}/inchiformat.so 221lib/openbabel/3.1.0/inchiformat.so
177lib/openbabel/${PKGVERSION}/jaguarformat.so 222lib/openbabel/3.1.0/jaguarformat.so
178lib/openbabel/${PKGVERSION}/lmpdatformat.so 223lib/openbabel/3.1.0/lmpdatformat.so
179lib/openbabel/${PKGVERSION}/lpmdformat.so 224lib/openbabel/3.1.0/lpmdformat.so
180lib/openbabel/${PKGVERSION}/mdffformat.so 225lib/openbabel/3.1.0/maeformat.so
181lib/openbabel/${PKGVERSION}/mdlformat.so 226lib/openbabel/3.1.0/mdffformat.so
182lib/openbabel/${PKGVERSION}/mmcifformat.so 227lib/openbabel/3.1.0/mdlformat.so
183lib/openbabel/${PKGVERSION}/mmodformat.so 228lib/openbabel/3.1.0/mmcifformat.so
184lib/openbabel/${PKGVERSION}/mol2format.so 229lib/openbabel/3.1.0/mmodformat.so
185lib/openbabel/${PKGVERSION}/moldenformat.so 230lib/openbabel/3.1.0/mol2format.so
186lib/openbabel/${PKGVERSION}/molproformat.so 231lib/openbabel/3.1.0/moldenformat.so
187lib/openbabel/${PKGVERSION}/molreport.so 232lib/openbabel/3.1.0/molproformat.so
188lib/openbabel/${PKGVERSION}/mopacformat.so 233lib/openbabel/3.1.0/molreport.so
189lib/openbabel/${PKGVERSION}/mpdformat.so 234lib/openbabel/3.1.0/mopacformat.so
190lib/openbabel/${PKGVERSION}/mpqcformat.so 235lib/openbabel/3.1.0/mpdformat.so
191lib/openbabel/${PKGVERSION}/msiformat.so 236lib/openbabel/3.1.0/mpqcformat.so
192lib/openbabel/${PKGVERSION}/msmsformat.so 237lib/openbabel/3.1.0/msiformat.so
193lib/openbabel/${PKGVERSION}/nulformat.so 238lib/openbabel/3.1.0/msmsformat.so
194lib/openbabel/${PKGVERSION}/nwchemformat.so 239lib/openbabel/3.1.0/nulformat.so
195lib/openbabel/${PKGVERSION}/opendxformat.so 240lib/openbabel/3.1.0/nwchemformat.so
196lib/openbabel/${PKGVERSION}/orcaformat.so 241lib/openbabel/3.1.0/opendxformat.so
197lib/openbabel/${PKGVERSION}/outformat.so 242lib/openbabel/3.1.0/orcaformat.so
198lib/openbabel/${PKGVERSION}/painterformat.so 243lib/openbabel/3.1.0/outformat.so
199lib/openbabel/${PKGVERSION}/pcmodelformat.so 244lib/openbabel/3.1.0/painterformat.so
200lib/openbabel/${PKGVERSION}/pdbformat.so 245lib/openbabel/3.1.0/pcmodelformat.so
201lib/openbabel/${PKGVERSION}/pdbqtformat.so 246lib/openbabel/3.1.0/pdbformat.so
202lib/openbabel/${PKGVERSION}/plugin_charges.so 247lib/openbabel/3.1.0/pdbqtformat.so
203lib/openbabel/${PKGVERSION}/plugin_descriptors.so 248lib/openbabel/3.1.0/plugin_charges.so
204lib/openbabel/${PKGVERSION}/plugin_fingerprints.so 249lib/openbabel/3.1.0/plugin_descriptors.so
205lib/openbabel/${PKGVERSION}/plugin_forcefields.so 250lib/openbabel/3.1.0/plugin_fingerprints.so
206lib/openbabel/${PKGVERSION}/plugin_ops.so 251lib/openbabel/3.1.0/plugin_forcefields.so
207lib/openbabel/${PKGVERSION}/png2format.so 252lib/openbabel/3.1.0/plugin_ops.so
208lib/openbabel/${PKGVERSION}/pngformat.so 253lib/openbabel/3.1.0/png2format.so
209lib/openbabel/${PKGVERSION}/pointcloudformat.so 254lib/openbabel/3.1.0/pngformat.so
210lib/openbabel/${PKGVERSION}/posformat.so 255lib/openbabel/3.1.0/pointcloudformat.so
211lib/openbabel/${PKGVERSION}/povrayformat.so 256lib/openbabel/3.1.0/posformat.so
212lib/openbabel/${PKGVERSION}/pqrformat.so 257lib/openbabel/3.1.0/povrayformat.so
213lib/openbabel/${PKGVERSION}/pubchem.so 258lib/openbabel/3.1.0/pqrformat.so
214lib/openbabel/${PKGVERSION}/pubchemjsonformat.so 259lib/openbabel/3.1.0/pubchem.so
215lib/openbabel/${PKGVERSION}/pwscfformat.so 260lib/openbabel/3.1.0/pubchemjsonformat.so
216lib/openbabel/${PKGVERSION}/qchemformat.so 261lib/openbabel/3.1.0/pwscfformat.so
217lib/openbabel/${PKGVERSION}/reportformat.so 262lib/openbabel/3.1.0/qchemformat.so
218lib/openbabel/${PKGVERSION}/rinchiformat.so 263lib/openbabel/3.1.0/reportformat.so
219lib/openbabel/${PKGVERSION}/rsmiformat.so 264lib/openbabel/3.1.0/rinchiformat.so
220lib/openbabel/${PKGVERSION}/rxnformat.so 265lib/openbabel/3.1.0/rsmiformat.so
221lib/openbabel/${PKGVERSION}/shelxformat.so 266lib/openbabel/3.1.0/rxnformat.so
222lib/openbabel/${PKGVERSION}/siestaformat.so 267lib/openbabel/3.1.0/shelxformat.so
223lib/openbabel/${PKGVERSION}/smilesformat.so 268lib/openbabel/3.1.0/siestaformat.so
224lib/openbabel/${PKGVERSION}/smileyformat.so 269lib/openbabel/3.1.0/smilesformat.so
225lib/openbabel/${PKGVERSION}/stlformat.so 270lib/openbabel/3.1.0/smileyformat.so
226lib/openbabel/${PKGVERSION}/svgformat.so 271lib/openbabel/3.1.0/stlformat.so
227lib/openbabel/${PKGVERSION}/textformat.so 272lib/openbabel/3.1.0/svgformat.so
228lib/openbabel/${PKGVERSION}/thermoformat.so 273lib/openbabel/3.1.0/textformat.so
229lib/openbabel/${PKGVERSION}/tinkerformat.so 274lib/openbabel/3.1.0/thermoformat.so
230lib/openbabel/${PKGVERSION}/titleformat.so 275lib/openbabel/3.1.0/tinkerformat.so
231lib/openbabel/${PKGVERSION}/turbomoleformat.so 276lib/openbabel/3.1.0/titleformat.so
232lib/openbabel/${PKGVERSION}/unichemformat.so 277lib/openbabel/3.1.0/turbomoleformat.so
233lib/openbabel/${PKGVERSION}/vaspformat.so 278lib/openbabel/3.1.0/unichemformat.so
234lib/openbabel/${PKGVERSION}/viewmolformat.so 279lib/openbabel/3.1.0/vaspformat.so
235lib/openbabel/${PKGVERSION}/xedformat.so 280lib/openbabel/3.1.0/viewmolformat.so
236lib/openbabel/${PKGVERSION}/xmlformat.so 281lib/openbabel/3.1.0/wlnformat.so
237lib/openbabel/${PKGVERSION}/xsfformat.so 282lib/openbabel/3.1.0/xedformat.so
238lib/openbabel/${PKGVERSION}/xyzformat.so 283lib/openbabel/3.1.0/xmlformat.so
239lib/openbabel/${PKGVERSION}/yasaraformat.so 284lib/openbabel/3.1.0/xsfformat.so
240lib/openbabel/${PKGVERSION}/zindoformat.so 285lib/openbabel/3.1.0/xyzformat.so
 286lib/openbabel/3.1.0/yasaraformat.so
 287lib/openbabel/3.1.0/zindoformat.so
241lib/pkgconfig/openbabel-3.pc 288lib/pkgconfig/openbabel-3.pc
242man/man1/babel.1 
243man/man1/obabel.1 289man/man1/obabel.1
244man/man1/obchiral.1 290man/man1/obchiral.1
245man/man1/obconformer.1 291man/man1/obconformer.1
246man/man1/obdistgen.1 292man/man1/obdistgen.1
247man/man1/obenergy.1 293man/man1/obenergy.1
248man/man1/obfit.1 294man/man1/obfit.1
249man/man1/obgen.1 295man/man1/obgen.1
250man/man1/obgrep.1 296man/man1/obgrep.1
251man/man1/obgui.1 297man/man1/obgui.1
252man/man1/obminimize.1 298man/man1/obminimize.1
253man/man1/obprobe.1 299man/man1/obprobe.1
254man/man1/obprop.1 300man/man1/obprop.1
255man/man1/obrms.1 301man/man1/obrms.1
256man/man1/obrotamer.1 302man/man1/obrotamer.1
257man/man1/obrotate.1 303man/man1/obrotate.1
258man/man1/obspectrophore.1 304man/man1/obspectrophore.1
259man/man1/obsym.1 305man/man1/obsym.1
260man/man1/obtautomer.1 306man/man1/obtautomer.1
261man/man1/obthermo.1 307man/man1/obthermo.1
262man/man1/roundtrip.1 308man/man1/roundtrip.1
263share/openbabel/${PKGVERSION}/MACCS.txt 309share/openbabel/3.1.0/MACCS.txt
264share/openbabel/${PKGVERSION}/SMARTS_InteLigand.txt 310share/openbabel/3.1.0/SMARTS_InteLigand.txt
265share/openbabel/${PKGVERSION}/UFF.prm 311share/openbabel/3.1.0/UFF.prm
266share/openbabel/${PKGVERSION}/atomization-energies.txt 312share/openbabel/3.1.0/atomization-energies.txt
267share/openbabel/${PKGVERSION}/atomtyp.txt 313share/openbabel/3.1.0/atomtyp.txt
268share/openbabel/${PKGVERSION}/babel_povray3.inc 314share/openbabel/3.1.0/babel_povray3.inc
269share/openbabel/${PKGVERSION}/bondtyp.txt 315share/openbabel/3.1.0/bondtyp.txt
270share/openbabel/${PKGVERSION}/eem.txt 316share/openbabel/3.1.0/eem.txt
271share/openbabel/${PKGVERSION}/eem2015ba.txt 317share/openbabel/3.1.0/eem2015ba.txt
272share/openbabel/${PKGVERSION}/eem2015bm.txt 318share/openbabel/3.1.0/eem2015bm.txt
273share/openbabel/${PKGVERSION}/eem2015bn.txt 319share/openbabel/3.1.0/eem2015bn.txt
274share/openbabel/${PKGVERSION}/eem2015ha.txt 320share/openbabel/3.1.0/eem2015ha.txt
275share/openbabel/${PKGVERSION}/eem2015hm.txt 321share/openbabel/3.1.0/eem2015hm.txt
276share/openbabel/${PKGVERSION}/eem2015hn.txt 322share/openbabel/3.1.0/eem2015hn.txt
277share/openbabel/${PKGVERSION}/eqeqIonizations.txt 323share/openbabel/3.1.0/eqeqIonizations.txt
278share/openbabel/${PKGVERSION}/gaff.dat 324share/openbabel/3.1.0/gaff.dat
279share/openbabel/${PKGVERSION}/gaff.prm 325share/openbabel/3.1.0/gaff.prm
280share/openbabel/${PKGVERSION}/ghemical.prm 326share/openbabel/3.1.0/ghemical.prm
281share/openbabel/${PKGVERSION}/logp.txt 327share/openbabel/3.1.0/logp.txt
282share/openbabel/${PKGVERSION}/mmff94.ff 328share/openbabel/3.1.0/mmff94.ff
283share/openbabel/${PKGVERSION}/mmff94s.ff 329share/openbabel/3.1.0/mmff94s.ff
284share/openbabel/${PKGVERSION}/mmffang.par 330share/openbabel/3.1.0/mmffang.par
285share/openbabel/${PKGVERSION}/mmffbndk.par 331share/openbabel/3.1.0/mmffbndk.par
286share/openbabel/${PKGVERSION}/mmffbond.par 332share/openbabel/3.1.0/mmffbond.par
287share/openbabel/${PKGVERSION}/mmffchg.par 333share/openbabel/3.1.0/mmffchg.par
288share/openbabel/${PKGVERSION}/mmffdef.par 334share/openbabel/3.1.0/mmffdef.par
289share/openbabel/${PKGVERSION}/mmffdfsb.par 335share/openbabel/3.1.0/mmffdfsb.par
290share/openbabel/${PKGVERSION}/mmffoop.par 336share/openbabel/3.1.0/mmffoop.par
291share/openbabel/${PKGVERSION}/mmffpbci.par 337share/openbabel/3.1.0/mmffpbci.par
292share/openbabel/${PKGVERSION}/mmffprop.par 338share/openbabel/3.1.0/mmffprop.par
293share/openbabel/${PKGVERSION}/mmffs_oop.par 339share/openbabel/3.1.0/mmffs_oop.par
294share/openbabel/${PKGVERSION}/mmffs_tor.par 340share/openbabel/3.1.0/mmffs_tor.par
295share/openbabel/${PKGVERSION}/mmffstbn.par 341share/openbabel/3.1.0/mmffstbn.par
296share/openbabel/${PKGVERSION}/mmfftor.par 342share/openbabel/3.1.0/mmfftor.par
297share/openbabel/${PKGVERSION}/mmffvdw.par 343share/openbabel/3.1.0/mmffvdw.par
298share/openbabel/${PKGVERSION}/mpC.txt 344share/openbabel/3.1.0/mpC.txt
299share/openbabel/${PKGVERSION}/mr.txt 345share/openbabel/3.1.0/mr.txt
300share/openbabel/${PKGVERSION}/patterns.txt 346share/openbabel/3.1.0/patterns.txt
301share/openbabel/${PKGVERSION}/phmodel.txt 347share/openbabel/3.1.0/phmodel.txt
302share/openbabel/${PKGVERSION}/plugindefines.txt 348share/openbabel/3.1.0/plugindefines.txt
303share/openbabel/${PKGVERSION}/psa.txt 349share/openbabel/3.1.0/psa.txt
304share/openbabel/${PKGVERSION}/qeq.txt 350share/openbabel/3.1.0/qeq.txt
305share/openbabel/${PKGVERSION}/resdata.txt 351share/openbabel/3.1.0/resdata.txt
306share/openbabel/${PKGVERSION}/rigid-fragments-index.txt 352share/openbabel/3.1.0/rigid-fragments-index.txt
307share/openbabel/${PKGVERSION}/rigid-fragments.txt 353share/openbabel/3.1.0/rigid-fragments.txt
308share/openbabel/${PKGVERSION}/ring-fragments.txt 354share/openbabel/3.1.0/ring-fragments.txt
309share/openbabel/${PKGVERSION}/ringtyp.txt 355share/openbabel/3.1.0/ringtyp.txt
310share/openbabel/${PKGVERSION}/space-groups.txt 356share/openbabel/3.1.0/space-groups.txt
311share/openbabel/${PKGVERSION}/splash.png 357share/openbabel/3.1.0/splash.png
312share/openbabel/${PKGVERSION}/superatom.txt 358share/openbabel/3.1.0/superatom.txt
313share/openbabel/${PKGVERSION}/svgformat.script 359share/openbabel/3.1.0/svgformat.script
314share/openbabel/${PKGVERSION}/templates.sdf 360share/openbabel/3.1.0/templates.sdf
315share/openbabel/${PKGVERSION}/torlib.txt 361share/openbabel/3.1.0/torlib.txt
316share/openbabel/${PKGVERSION}/torsion.txt 362share/openbabel/3.1.0/torsion.txt
317share/openbabel/${PKGVERSION}/types.txt 363share/openbabel/3.1.0/types.txt

cvs diff -r1.10 -r1.11 pkgsrc/biology/openbabel/distinfo (expand / switch to unified diff)

--- pkgsrc/biology/openbabel/distinfo 2020/05/02 15:05:30 1.10
+++ pkgsrc/biology/openbabel/distinfo 2020/06/29 12:10:34 1.11
@@ -1,11 +1,6 @@ @@ -1,11 +1,6 @@
1$NetBSD: distinfo,v 1.10 2020/05/02 15:05:30 wiedi Exp $ 1$NetBSD: distinfo,v 1.11 2020/06/29 12:10:34 ryoon Exp $
2 2
3SHA1 (openbabel-3.0.0.tar.gz) = 8e1428127f00e39f5f05f58b9b186cd8e50f2486 3SHA1 (openbabel-3.1.1.tar.gz) = 22d5eea2492d4ea55fd29f9dcea34fd972af2a27
4RMD160 (openbabel-3.0.0.tar.gz) = 333fd2af6dd6e59ca88258c2f228932a728321c6 4RMD160 (openbabel-3.1.1.tar.gz) = 74c74c3129d47ecf70f37d17c1caa42693f6be28
5SHA512 (openbabel-3.0.0.tar.gz) = 94af7cffec7de3a7c9d18ea0e1f7b95b0fc64ec563ddb9d420bfb8e9dfa6ac2365338e55e0444e1f5aa2a9f35f5f53961212193c0fdb9d4fd348bd8f61a1684e 5SHA512 (openbabel-3.1.1.tar.gz) = d46807e8f4e2f0f691e69943e5c5eda9c271271cfca6f66b6df136bbf384502fd3b65a4adf134a4e9e1f2452e1316c9515aa92292b73205b9eb4d7e4d7a85f18
6Size (openbabel-3.0.0.tar.gz) = 36571060 bytes 6Size (openbabel-3.1.1.tar.gz) = 36688499 bytes
7SHA1 (patch-doc_CMakeLists.txt) = c4a46fd0ddd253fb755680d7eb91799c74a6489d 
8SHA1 (patch-openbabel-3.pc.cmake) = abae8cf74db7d45d340f17e5ef9749b6bafa5a70 
9SHA1 (patch-src_conformersearch.cpp) = 0f16cc0d0a45e30c6bf00af3b67fac435013a337 
10SHA1 (patch-src_formats_confabreport.cpp) = d9f81b6dfeff8ce7e94be5fdb375972ca8d422f2 
11SHA1 (patch-test_addhtest.cpp) = 995f7b532517ef9cee8ee924181c3103aa6f3b6c 

cvs diff -r1.1.1.1 -r1.2 pkgsrc/biology/openbabel/options.mk (expand / switch to unified diff)

--- pkgsrc/biology/openbabel/options.mk 2011/10/05 22:15:49 1.1.1.1
+++ pkgsrc/biology/openbabel/options.mk 2020/06/29 12:10:34 1.2
@@ -1,17 +1,17 @@ @@ -1,17 +1,17 @@
1# $NetBSD: options.mk,v 1.1.1.1 2011/10/05 22:15:49 ryoon Exp $ 1# $NetBSD: options.mk,v 1.2 2020/06/29 12:10:34 ryoon Exp $
2 2
3PKG_OPTIONS_VAR= PKG_OPTIONS.openbabel 3PKG_OPTIONS_VAR= PKG_OPTIONS.openbabel
4PKG_SUPPORTED_OPTIONS= wx-gui 4PKG_SUPPORTED_OPTIONS= wxwidgets
5PKG_SUGGESTED_OPTIONS= 5PKG_SUGGESTED_OPTIONS=
6 6
7PLIST_VARS+= wx-gui 7PLIST_VARS+= wx-gui
8 8
9.include "../../mk/bsd.options.mk" 9.include "../../mk/bsd.options.mk"
10 10
11.if !empty(PKG_OPTIONS:Mwx-gui) 11.if !empty(PKG_OPTIONS:Mwxwidgets)
12. include "../../x11/wxGTK28/buildlink3.mk" 12. include "../../x11/wxGTK28/buildlink3.mk"
13CMAKE_ARGS+= -DBUILD_GUI=ON 13CMAKE_ARGS+= -DBUILD_GUI=ON
14PLIST.wx-gui= yes 14PLIST.wx-gui= yes
15.else 15.else
16CMAKE_ARGS+= -DBUILD_GUI=OFF 16CMAKE_ARGS+= -DBUILD_GUI=OFF
17.endif 17.endif

File Deleted: pkgsrc/biology/openbabel/patches/Attic/patch-doc_CMakeLists.txt

File Deleted: pkgsrc/biology/openbabel/patches/Attic/patch-openbabel-3.pc.cmake

File Deleted: pkgsrc/biology/openbabel/patches/Attic/patch-src_conformersearch.cpp

File Deleted: pkgsrc/biology/openbabel/patches/Attic/patch-src_formats_confabreport.cpp

File Deleted: pkgsrc/biology/openbabel/patches/Attic/patch-test_addhtest.cpp