# # ChangeLog for molecuilder/tests/testsuite.at # # Generated by Trac 1.6 # Sep 25, 2025, 4:28:11 PM Tue, 06 Oct 2009 17:56:15 GMT Frederik Heber [a4644b] * molecuilder/src/builder.cpp (modified) * molecuilder/tests/Makefile.am (modified) * molecuilder/tests/regression/Fragmentation/1/pre/test.conf (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment0.conf (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment0.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment1.conf (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment1.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment2.conf (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment2.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment3.conf (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment3.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment4.conf (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragment4.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragmentAdjacency.dat (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragmentForces-Factors.dat (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragmentKeySets.dat (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragmentOrderAtSite.dat (added) * molecuilder/tests/regression/Fragmentation/2/post/BondFragmentTE-Factors.dat (added) * molecuilder/tests/regression/Fragmentation/2/post/test.conf (added) * molecuilder/tests/regression/Fragmentation/2/pre/test.conf (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment0.conf (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment0.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment1.conf (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment1.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment2.conf (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment2.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment3.conf (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment3.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment4.conf (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragment4.conf.xyz (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragmentAdjacency.dat (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragmentForces-Factors.dat (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragmentKeySets.dat (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragmentOrderAtSite.dat (added) * molecuilder/tests/regression/Fragmentation/3/pre/BondFragmentTE-Factors.dat (added) * molecuilder/tests/regression/Fragmentation/3/pre/test.conf (added) * molecuilder/tests/regression/Graph/1/post/test.conf (added) * molecuilder/tests/regression/Graph/1/pre/test.conf (added) * molecuilder/tests/regression/Simple_configuration/1/post/test.xyz (added) * molecuilder/tests/regression/Simple_configuration/2/post/test.conf (added) * molecuilder/tests/regression/Simple_configuration/2/post/test.conf.xyz (added) * molecuilder/tests/regression/Simple_configuration/2/pre/test.xyz (added) * molecuilder/tests/regression/Simple_configuration/3/post/test.conf (added) * molecuilder/tests/regression/Simple_configuration/3/post/test.conf.xyz (added) * molecuilder/tests/regression/Simple_configuration/4/post/test.conf (added) * molecuilder/tests/regression/Simple_configuration/4/post/test.conf.xyz (added) * molecuilder/tests/regression/Simple_configuration/4/pre/test.conf (added) * molecuilder/tests/regression/Simple_configuration/5/post/test.conf (added) * molecuilder/tests/regression/Simple_configuration/5/post/test.conf.xyz (added) * molecuilder/tests/regression/Simple_configuration/5/pre/test.conf (added) * molecuilder/tests/regression/Simple_configuration/6/pre/empty.conf (added) * molecuilder/tests/regression/Simple_configuration/7/pre/test.conf (added) * molecuilder/tests/regression/Tesselation/1/post/NonConvexEnvelope.dat (added) * molecuilder/tests/regression/Tesselation/1/post/NonConvexEnvelope.r3d (added) * molecuilder/tests/regression/Tesselation/1/post/test.conf (added) * molecuilder/tests/regression/Tesselation/1/pre/test.conf (added) * molecuilder/tests/regression/Tesselation/2/post/ConvexEnvelope.dat (added) * molecuilder/tests/regression/Tesselation/2/post/ConvexEnvelope.r3d (added) * molecuilder/tests/regression/Tesselation/2/post/NonConvexEnvelope.dat (added) * molecuilder/tests/regression/Tesselation/2/post/NonConvexEnvelope.r3d (added) * molecuilder/tests/regression/Tesselation/2/post/test.conf (added) * molecuilder/tests/regression/Tesselation/2/pre/test.conf (added) * molecuilder/tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (added) * molecuilder/tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (added) * molecuilder/tests/regression/Tesselation/3/post/tecplot.phy (added) * molecuilder/tests/regression/Tesselation/3/post/test.conf (added) * molecuilder/tests/regression/Tesselation/3/pre/test.conf (added) * molecuilder/tests/regression/Tesselation/4/post/NonConvexEnvelope.dat (added) * molecuilder/tests/regression/Tesselation/4/post/NonConvexEnvelope.r3d (added) * molecuilder/tests/regression/Tesselation/4/post/test.conf (added) * molecuilder/tests/regression/Tesselation/4/pre/test.conf (added) * molecuilder/tests/testsuite.at (modified) Extended the testsuite to encompass the vital areas of molecuilder. ... Mon, 05 Oct 2009 17:21:58 GMT Frederik Heber [58808e] * molecuilder/src/Makefile.am (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/memoryallocator.hpp (modified) * molecuilder/src/memoryusageobserver.cpp (modified) * molecuilder/src/memoryusageobserver.hpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/tesselation.cpp (modified) * molecuilder/src/tesselationunittest.cpp (modified) * molecuilder/tests/testsuite.at (modified) Fixed testsuite, removed some minor bugs. - ... 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 (modified) * pcp/pseudopot/pseudo.14 (modified) * pcp/pseudopot/pseudo.15 (modified) * pcp/pseudopot/pseudo.16 (modified) * pcp/pseudopot/pseudo.17 (modified) * pcp/pseudopot/pseudo.18 (modified) * pcp/pseudopot/pseudo.19 (modified) * pcp/pseudopot/pseudo.20 (modified) * pcp/pseudopot/pseudo.21 (modified) * pcp/pseudopot/pseudo.22 (modified) * pcp/pseudopot/pseudo.23 (modified) * pcp/pseudopot/pseudo.24 (modified) * pcp/pseudopot/pseudo.25 (modified) * pcp/pseudopot/pseudo.26 (modified) * pcp/pseudopot/pseudo.27 (modified) * pcp/pseudopot/pseudo.28 (modified) * pcp/pseudopot/pseudo.29 (modified) * pcp/pseudopot/pseudo.30 (modified) * pcp/pseudopot/pseudo.31 (modified) * pcp/pseudopot/pseudo.32 (modified) * pcp/pseudopot/pseudo.33 (modified) * pcp/pseudopot/pseudo.34 (modified) * pcp/pseudopot/pseudo.35 (modified) * pcp/pseudopot/pseudo.36 (modified) * pcp/pseudopot/pseudo.37 (modified) * pcp/pseudopot/pseudo.38 (modified) * pcp/pseudopot/pseudo.39 (modified) * pcp/pseudopot/pseudo.40 (modified) * pcp/pseudopot/pseudo.41 (modified) * pcp/pseudopot/pseudo.42 (modified) * pcp/pseudopot/pseudo.43 (modified) * pcp/pseudopot/pseudo.44 (modified) * pcp/pseudopot/pseudo.45 (modified) * pcp/pseudopot/pseudo.46 (modified) * pcp/pseudopot/pseudo.47 (modified) * pcp/pseudopot/pseudo.48 (modified) * pcp/pseudopot/pseudo.49 (modified) * pcp/pseudopot/pseudo.50 (modified) * pcp/pseudopot/pseudo.51 (modified) * pcp/pseudopot/pseudo.52 (modified) * pcp/pseudopot/pseudo.53 (modified) * pcp/pseudopot/pseudo.54 (modified) * pcp/pseudopot/pseudo.55 (modified) * pcp/pseudopot/pseudo.56 (modified) * pcp/pseudopot/pseudo.72 (modified) * pcp/pseudopot/pseudo.73 (modified) * pcp/pseudopot/pseudo.74 (modified) * pcp/pseudopot/pseudo.75 (modified) * pcp/pseudopot/pseudo.76 (modified) * pcp/pseudopot/pseudo.77 (modified) * pcp/pseudopot/pseudo.78 (modified) * pcp/pseudopot/pseudo.79 (modified) * pcp/pseudopot/pseudo.80 (modified) * pcp/src/Makefile.am (modified) * pcp/src/data.h (modified) * 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 ... Thu, 16 Oct 2008 09:27:59 GMT Frederik Heber [7f1d3e] * molecuilder/tests/testsuite.at (modified) * util/depcomp (modified) * util/install-sh (modified) New tests that check that if subsequent arguments to certain cmd ... Mon, 18 Aug 2008 10:55:30 GMT Frederik Heber [8e2a42] * molecuilder/tests/testsuite.at (modified) Fixed second test (main_pcp_linux was not written anymore, hence ... Mon, 26 May 2008 13:28:28 GMT Frederik Heber [cfaf42] * molecuilder/src/periodentafel.cpp (modified) * molecuilder/tests/testsuite.at (modified) renamed ElementsFileName to PathToDatabases, -e now gives path to ... Mon, 26 May 2008 13:21:19 GMT Frederik Heber [23c207] * molecuilder/tests/testsuite.at (modified) fragmentation no more has various methods (dropped ... A) Tue, 29 Apr 2008 07:55:11 GMT Frederik Heber [16b0c8] * molecuilder/tests/testsuite.at (modified) config file is again first argument and implemented test of ... Tue, 29 Apr 2008 07:06:18 GMT Frederik Heber [2456db] * molecuilder/tests/testsuite.at (modified) Full test for fragmentation procedure with readin of the adjacency ... Sun, 27 Apr 2008 13:05:46 GMT Frederik Heber [1ddebb] * molecuilder/tests/Makefile.am (added) * molecuilder/tests/atlocal.in (added) * molecuilder/tests/molecuilder.in (added) * molecuilder/tests/testsuite.at (added) * pcp/tests/Makefile.am (added) * pcp/tests/atlocal.in (added) * pcp/tests/pcp.in (added) * pcp/tests/testsuite.at (added) * util/tests/Makefile.am (added) * util/tests/atlocal.in (added) * util/tests/testsuite.at (added) forgot to commit the actual autotest files listed during last commit, ...