# # ChangeLog for util/src/Makefile.am # # Generated by Trac 1.6 # Sep 25, 2025, 12:20:03 PM Wed, 16 Dec 2009 16:01:11 GMT Frederik Heber [b7f3f3] * molecuilder/src/Makefile.am (modified) * pcp/src/Makefile.am (modified) * util/src/Makefile.am (modified) Removed --tags as we have signed the "initial_commit" tag. - git ... Wed, 16 Dec 2009 11:47:47 GMT Frederik Heber [ef87ee] * molecuilder/src/Makefile.am (modified) * molecuilder/src/builder.cpp (modified) * pcp/src/Makefile.am (modified) * pcp/src/pcp.c (modified) * util/src/CreateGaAs.c (modified) * util/src/CreateH2.c (modified) * util/src/GetPdb.c (modified) * util/src/Makefile.am (modified) * util/src/NanoCreator.c (modified) * util/src/ReadSrcIon.c (modified) * util/src/VibrAlyzer.c (modified) * util/src/average.cpp (modified) * util/src/diagonalize.c (modified) * util/src/stochastik.cpp (modified) Added versioning to each executable. - credits to Ralf Wildenhues ... Fri, 07 Aug 2009 09:11:56 GMT Frederik Heber [e1a46d] * util/configure.ac (modified) * util/depcomp (modified) * util/install-sh (modified) * util/src/AnalysePASFromEllipsoids.py.in (added) * util/src/AnalyseStressResults.py.in (added) * util/src/Animate.py.in (added) * util/src/AnimateStereo.py.in (added) * util/src/CalculateDensity.py.in (added) * util/src/CalculateDensityfromConfig.sh.in (moved) * util/src/CalculatePairCorrelation.py.in (added) * util/src/CalculateSurfaceOfCluster.py.in (added) * util/src/CalculateXRayFromPDBstep.py.in (added) * util/src/CheckMap.py.in (added) * util/src/CreateAllVspeShapes.py.in (added) * util/src/CreateGaAs.c (modified) * util/src/CreateH2.c (modified) * util/src/CreateNeighboursForTIP3.py.in (added) * util/src/CreateVspeShapes.py.in (added) * util/src/CutBlockFromPDB.py.in (added) * util/src/FindInnerPointsinBB.py.in (added) * util/src/FindNonTriplesTIP3.py.in (added) * util/src/GetBondedPairs.py.in (added) * util/src/GetBondsFromPDB.py.in (added) * util/src/GetIDsOfBorderAtoms.py.in (added) * util/src/GetPdb.c (modified) * util/src/LinearlyInterpolateBetweenPCPConfigs.py.in (added) * util/src/Makefile.am (modified) * util/src/NanoCreator.c (modified) * util/src/NanoCreator.h (modified) * util/src/OutputRaster3DHeader.py.in (added) * util/src/PairCorrelationTIP3toResiduum.py.in (added) * util/src/PairCorrelationToCluster.py.in (added) * util/src/PairCorrelationToClusterSurface.py.in (added) * util/src/PrepareStoneWalesDefects.py.in (added) * util/src/ReMapDBondFile.py.in (added) * util/src/ReMapDBondFileFromXYZ.py.in (added) * util/src/ReadSrcIon.c (modified) * util/src/ReduceDBondFiletoSubset.py.in (added) * util/src/RemoveConvexPart.py.in (added) * util/src/RemoveRandomAtoms.py.in (added) * util/src/RestorePDBfromGrape.py.in (added) * util/src/ShiftPeriodic.py.in (added) * util/src/VibrAlyzer.c (modified) * util/src/average.cpp (modified) * util/src/convertHessianMPQC2PCP.py.in (added) * util/src/convertMPQCout2pcp.py.in (added) * util/src/convertPCP2MPQC.py.in (added) * util/src/convertXDataToXYData.py.in (added) * util/src/diagonalize.c (modified) * util/src/mergesort.c (modified) * util/src/mergesort.h (modified) * util/src/stochastik.cpp (modified) All of my python script put into ESPACK and adapted with @PYTHON@ and ... Mon, 09 Feb 2009 17:24:10 GMT Frederik Heber [e08f45] * .gitignore (modified) * ChangeLog (modified) * Makefile.am (modified) * configure.ac (modified) * m4/ac_doxygen.m4 (modified) * m4/acx_compilerflags.m4 (modified) * molecuilder/ChangeLog (modified) * molecuilder/Makefile.am (modified) * molecuilder/configure.ac (modified) * molecuilder/doc/Doxyfile (modified) * molecuilder/doc/Makefile.am (modified) * molecuilder/m4/ac_doxygen.m4 (modified) * molecuilder/m4/acx_compilerflags.m4 (modified) * molecuilder/src/.#border.cpp (deleted) * molecuilder/src/.#molecules.hpp (deleted) * molecuilder/src/Hbondangle.db (modified) * molecuilder/src/Hbonddistance.db (modified) * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/datacreator.hpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/elements.db (modified) * molecuilder/src/ellipsoid.cpp (added) * molecuilder/src/ellipsoid.hpp (added) * molecuilder/src/graph.cpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/linkedcell.cpp (modified) * molecuilder/src/linkedcell.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/orbitals.db (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/valence.db (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) * molecuilder/src/verbose.cpp (modified) * molecuilder/tests/Makefile.am (modified) * molecuilder/tests/atlocal.in (modified) * molecuilder/tests/molecuilder.in (modified) * molecuilder/tests/testsuite.at (modified) * pcp/ChangeLog (modified) * pcp/Makefile.am (modified) * pcp/configure.ac (modified) * pcp/doc/Doxyfile (modified) * pcp/doc/Makefile.am (modified) * pcp/m4/ac_doxygen.m4 (modified) * pcp/m4/acx_compilerflags.m4 (modified) * pcp/m4/acx_mpi.m4 (modified) * pcp/pseudopot/pseudo.01 (modified) * pcp/pseudopot/pseudo.02 (modified) * pcp/pseudopot/pseudo.03 (modified) * pcp/pseudopot/pseudo.04 (modified) * pcp/pseudopot/pseudo.05 (modified) * pcp/pseudopot/pseudo.06 (modified) * pcp/pseudopot/pseudo.07 (modified) * pcp/pseudopot/pseudo.08 (modified) * pcp/pseudopot/pseudo.09 (modified) * pcp/pseudopot/pseudo.10 (modified) * pcp/pseudopot/pseudo.11 (modified) * pcp/pseudopot/pseudo.12 (modified) * pcp/pseudopot/pseudo.13 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pcp/src/defs.h (modified) * pcp/src/density.c (modified) * pcp/src/density.h (modified) * pcp/src/energy.c (modified) * pcp/src/energy.h (modified) * pcp/src/errors.c (modified) * pcp/src/errors.h (modified) * pcp/src/excor.c (modified) * pcp/src/excor.h (modified) * pcp/src/grad.c (modified) * pcp/src/grad.h (modified) * pcp/src/gramsch.c (modified) * pcp/src/gramsch.h (modified) * pcp/src/helpers.c (modified) * pcp/src/helpers.h (modified) * pcp/src/init.c (modified) * pcp/src/init.h (modified) * pcp/src/ions.c (modified) * pcp/src/ions.h (modified) * pcp/src/mergesort2.c (modified) * pcp/src/mergesort2.h (modified) * pcp/src/myfft.c (modified) * pcp/src/myfft.h (modified) * pcp/src/mymath.c (modified) * pcp/src/mymath.h (modified) * pcp/src/opt.c (modified) * pcp/src/opt.h (modified) * pcp/src/output.c (modified) * pcp/src/output.h (modified) * pcp/src/parsetest.c (modified) * pcp/src/pcp.c (modified) * pcp/src/pcp.h (modified) * pcp/src/pdbformat.c (modified) * pcp/src/pdbformat.h (modified) * pcp/src/perturbed.c (modified) * pcp/src/perturbed.h (modified) * pcp/src/pseudo.c (modified) * pcp/src/pseudo.h (modified) * pcp/src/riemann.c (modified) * pcp/src/riemann.h (modified) * pcp/src/run.c (modified) * pcp/src/run.h (modified) * pcp/src/test.c (modified) * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) * pcp/tests/Makefile.am (modified) * pcp/tests/atlocal.in (modified) * pcp/tests/pcp.in (modified) * pcp/tests/testsuite.at (modified) * util/ChangeLog (modified) * util/Makefile.am (modified) * util/configure.ac (modified) * util/doc/Doxyfile (modified) * util/doc/Makefile.am (modified) * util/m4/ac_doxygen.m4 (modified) * util/m4/acx_compilerflags.m4 (modified) * util/specvisual.cfg (modified) * util/specvisual.net (modified) * util/specvisualOnly.net (modified) * util/src/CreateGaAs.c (modified) * util/src/CreateH2.c (modified) * util/src/GetPdb.c (modified) * util/src/Makefile.am (modified) * util/src/NanoCreator.c (modified) * util/src/NanoCreator.h (modified) * util/src/ReadSrcIon.c (modified) * util/src/VibrAlyzer.c (modified) * util/src/average.cpp (modified) * util/src/diagonalize.c (modified) * util/src/mergesort.c (modified) * util/src/mergesort.h (modified) * util/src/stochastik.cpp (modified) * util/suffix (modified) * util/tests/Makefile.am (modified) * util/tests/NanoCreator.in (modified) * util/tests/atlocal.in (modified) * util/tests/testsuite.at (modified) * util/visual.cfg (modified) * util/visual.net (modified) * util/visualOnly.net (modified) Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull ... Mon, 18 Aug 2008 08:24:49 GMT Frederik Heber [dc89d1] * util/configure.ac (modified) * util/src/AdaptiveANOVA.sh.in (added) * util/src/Makefile.am (modified) * util/src/SortByRings.sh.in (added) new script files and check in configure for these scripts, including ... Tue, 08 Jul 2008 13:10:50 GMT Frederik Heber [0ab37b] * util/configure.ac (modified) * util/src/Makefile.am (modified) new helper BOSSMatcher compares config files against results to check ... Fri, 13 Jun 2008 09:18:03 GMT Frederik Heber [41c2f1] * util/src/CalculateDensity.sh (added) * util/src/CalculateMass.sh (added) * util/src/Makefile.am (modified) Two new shell scripts to calculate mass (with elements.db) and the ... Sat, 07 Jun 2008 13:18:03 GMT Frederik Heber [1f4209] * util/BOSSEvaluate.pl.in (deleted) * util/CreateFromXYZ.sh.in (deleted) * util/Makefile.am (modified) * util/Nanotubes.pl.in (deleted) * util/ReSequenceDX.pl.in (deleted) * util/dynamicANOVA.sh.in (deleted) * util/src/CreateGaAs.c (moved) * util/src/CreateH2.c (moved) * util/src/GetPdb.c (moved) * util/src/Makefile.am (added) * util/src/NanoCreator.c (moved) * util/src/NanoCreator.h (moved) * util/src/ReadSrcIon.c (moved) * util/src/VibrAlyzer.c (moved) * util/src/average.cpp (moved) * util/src/average_result.sh (moved) * util/src/config2xyz.sh (moved) * util/src/convert2old.sh (moved) * util/src/convertpdb.sh (moved) * util/src/diagonalize.c (moved) * util/src/gather_all_results.sh (moved) * util/src/gather_averaged_results.sh (moved) * util/src/gather_result.sh (moved) * util/src/grep_shielding.sh (moved) * util/src/meas2pdb.sh (moved) * util/src/mergesort.c (moved) * util/src/mergesort.h (moved) * util/src/stochastik.cpp (moved) util now has a src dir too which was necessary due to Makefile.am ...