# # ChangeLog for / # # Generated by Trac 1.6 # Sep 25, 2025, 4:38:07 PM Sat, 06 Sep 2008 15:08:32 GMT Frederik Heber [d473c3] * molecuilder/src/config.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which ... Sat, 06 Sep 2008 15:06:51 GMT Frederik Heber [f9cd68] * molecuilder/src/builder.cpp (modified) BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the ... Fri, 05 Sep 2008 17:09:39 GMT Frederik Heber [5887ed] * molecuilder/src/builder.cpp (modified) SaveConfig() now also stores an MPQC input file. ... Fri, 05 Sep 2008 17:02:18 GMT Frederik Heber [dfc1c7] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/molecules.hpp (modified) moved all definitions from boundary.hpp to molecules.hpp, and renamed ... Wed, 03 Sep 2008 17:28:31 GMT Frederik Heber [0f508c] * molecuilder/src/config.cpp (modified) BUGFIX: config::load() parses endlessly if there are no atoms in the ... Tue, 02 Sep 2008 12:06:14 GMT Frederik Heber [55e916] * molecuilder/src/builder.cpp (modified) FIX: ExitFlag not defaults to 0, and set specifically to 1 in the ... Tue, 02 Sep 2008 12:05:31 GMT Frederik Heber [181f9e] * molecuilder/src/config.cpp (modified) fix: in config::edit() the loop asking for cell values had the wrong ... Fri, 29 Aug 2008 10:41:35 GMT Frederik Heber [b562aa] * util/src/dynamicANOVA.sh.in (modified) rewritten MultiRunSim to allow for minimum of rsh calls MultiRunSim ... Fri, 29 Aug 2008 10:39:59 GMT Frederik Heber [830971] * molecuilder/src/molecules.cpp (modified) molecule::ScanForPeriodicCorrection() two printfs were commented out Fri, 29 Aug 2008 10:39:17 GMT Frederik Heber [ff74f7] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.hpp (modified) config::SaveMPQC() included in headers and used in ... Fri, 29 Aug 2008 10:12:00 GMT Frederik Heber [2c536c] * molecuilder/src/config.cpp (modified) new function SaveMPQC(), bugfixes in ParseForParameter() ... Mon, 18 Aug 2008 12:08:41 GMT Frederik Heber [7d6f65] * util/src/AdaptiveANOVA.sh.in (modified) * util/src/dynamicANOVA.sh.in (modified) replaced inlined 'script' by the function itself to avoid path confusions Mon, 18 Aug 2008 11:41:35 GMT Frederik Heber [2b19bb] * util/src/AdaptiveANOVA.sh.in (modified) chmod'ed the file to executable Mon, 18 Aug 2008 11:40:06 GMT Frederik Heber [bad406] * util/configure.ac (modified) * util/src/CalculateDensity.sh.in (moved) * util/src/CalculateMass.sh.in (moved) * util/src/CreateFromXYZ.sh.in (added) * util/src/average_result.sh.in (moved) * util/src/config2xyz.sh.in (moved) * util/src/convert2old.sh.in (moved) * util/src/convertpdb.sh.in (moved) * util/src/dynamicANOVA.sh.in (added) * util/src/gather_all_results.sh.in (moved) * util/src/gather_averaged_results.sh.in (moved) * util/src/gather_result.sh.in (moved) * util/src/grep_shielding.sh.in (moved) * util/src/meas2pdb.sh.in (moved) renamed all shell files to sh.in, replaced /bin/sh by @SHELL@ and ... 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, 18 Aug 2008 10:54:59 GMT Frederik Heber [8c3747] * util/tests/NanoCreator.in (modified) path has changed as files were moved to ./src and hence, the ... Mon, 18 Aug 2008 09:02:34 GMT Frederik Heber [04c868] * molecuilder/src/molecules.cpp (modified) tiny comments and docu update for FragmentMolecule() Mon, 18 Aug 2008 08:57:58 GMT Frederik Heber [644ba1] * molecuilder/src/Makefile.am (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Adaptivity fixes, MD by VerletForceIntegration introduced, MD ... Mon, 18 Aug 2008 08:35:40 GMT Frederik Heber [e6971b] * molecuilder/src/analyzer.cpp (modified) analyzer has been adapted to the aforementioned change in the calling ... Mon, 18 Aug 2008 08:35:11 GMT Frederik Heber [7b67a3] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix ... Mon, 18 Aug 2008 08:27:34 GMT Frederik Heber [d24e8f0] * molecuilder/src/analyzer.cpp (modified) Time analysis is back in Mon, 18 Aug 2008 08:25:28 GMT Frederik Heber [3d4088] * molecuilder/src/Hbondangle.db (modified) * molecuilder/src/Hbonddistance.db (modified) * molecuilder/src/orbitals.db (modified) Included missing silicon and took more or lesss sensible values for ... 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 ... Wed, 06 Aug 2008 12:00:18 GMT Frederik Heber [67f102] * molecuilder/src/config.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) config::Save() and config::Load() parse MD steps into and out of ... Wed, 06 Aug 2008 09:02:01 GMT Frederik Heber [8f8621] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) Rename of class vector to Vector to avoid conflict with vector from STL. Wed, 06 Aug 2008 08:59:06 GMT Frederik Heber [0a08df] * molecuilder/src/builder.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Scaffold of new function: VerletForceIntegration() - does MD step by ... Wed, 06 Aug 2008 08:50:52 GMT Frederik Heber [e8dd4d] * molecuilder/src/analyzer.cpp (modified) pcp.speed is parsed and analyzed again (Time matrices). This was ... Wed, 06 Aug 2008 08:37:04 GMT Frederik Heber [e6372f] * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/parser.cpp (modified) The entries in the Header of ForceMatrix are now separated by tabs, ... Wed, 06 Aug 2008 08:35:50 GMT Frederik Heber [425444] * pcp/src/ions.c (modified) ParseIonForce(): Now also deals with force files containing only up ... Thu, 31 Jul 2008 14:05:37 GMT Frederik Heber [7670cab] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new test function CheckForConnectedSubgraph() and bigger rewrite of ... Wed, 30 Jul 2008 14:16:21 GMT Frederik Heber [ec947b] * molecuilder/src/molecules.cpp (modified) CyclicStructureAnalysis(): BUGFIX - BFSStack may be empty if we can't ... Wed, 30 Jul 2008 13:11:30 GMT Frederik Heber [d49416] * molecuilder/src/molecules.cpp (modified) 2 BUGFIXES: CreateAdjacencyList() and CyclicStructureAnalysis() ... Mon, 28 Jul 2008 14:41:22 GMT Frederik Heber [126934] * molecuilder/src/atom.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms ... Mon, 28 Jul 2008 14:18:25 GMT Frederik Heber [3f805d] * molecuilder/src/molecules.cpp (modified) CyclicStructureAnalysis: BUGFIX - MinimumRingSize was not set ... Mon, 28 Jul 2008 13:47:52 GMT Frederik Heber [39651f] * molecuilder/src/builder.cpp (modified) Removed Output of parsed elements db (does work well, so not ... Mon, 28 Jul 2008 13:45:43 GMT Frederik Heber [747b10] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, ... Thu, 24 Jul 2008 14:00:19 GMT Frederik Heber [db3ea3] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/datacreator.hpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) BIG change: Hcorrection included and bugfix of analyzer (wrt forces) ... Thu, 24 Jul 2008 13:58:40 GMT Frederik Heber [b3eb8e] * molecuilder/src/builder.cpp (modified) adding atom: element is now first, not last parameter and output ... Thu, 24 Jul 2008 13:56:00 GMT Frederik Heber [0f7a85] * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) BUGFIX: elements.db is now using path instead of file elements ... Wed, 09 Jul 2008 13:33:57 GMT Frederik Heber [ed5f58] * molecuilder/src/molecules.hpp (modified) * molecuilder/src/vector.hpp (modified) class vector was wrongly still in molecules.hpp instead of vector.hpp Wed, 09 Jul 2008 13:24:20 GMT Frederik Heber [23b4aa] * molecuilder/src/molecules.cpp (modified) StoreKeySetFile(): removed unncessary iterator "ende" storing Tue, 08 Jul 2008 13:13:32 GMT Frederik Heber [207a3e] * pcp/configure.ac (modified) MPICC, MPICXX, MPILIBS are now precious and thus stored in ... Tue, 08 Jul 2008 13:12:55 GMT Frederik Heber [6beb99] * molecuilder/src/molecules.cpp (modified) * pcp/src/ions.c (modified) changed verbosity a bit 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 ... Tue, 08 Jul 2008 13:10:17 GMT Frederik Heber [74baec] * pcp/src/myfft.c (modified) * util/src/BOSSMatcher.pl.in (added) fft_3d_create_plan: small BUGFIX - local_data was free'd twice and ... Fri, 27 Jun 2008 21:14:58 GMT Frederik Heber [375dcf] * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (added) * pcp/src/perturbed.c (modified) introduced shieldings to analyzer and joiner both now handle ... Mon, 23 Jun 2008 11:25:09 GMT Frederik Heber [d7b1bf] * molecuilder/src/builder.cpp (modified) ParseCommandLineOptions(): new option 'O' centers system at origin ... Mon, 23 Jun 2008 11:23:50 GMT Frederik Heber [329d0f] * molecuilder/src/molecules.cpp (modified) StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond ... Sun, 22 Jun 2008 13:39:41 GMT Frederik Heber [7a40c8] * molecuilder/src/builder.cpp (modified) ParseCommandLineOptions(): BUGFIX - break was missing for case 'n' ... Sun, 22 Jun 2008 13:27:47 GMT Frederik Heber [cccac6] * .gitignore (modified) * m4/ac_doxygen.m4 (added) * molecuilder/src/parser.cpp (modified) * pcp/src/output.c (modified) * util/src/NanoCreator.c (modified) Merge branch 'bisect' into AdaptiveMolecuilder Sun, 22 Jun 2008 13:27:11 GMT Frederik Heber [73bc6b] * util/src/NanoCreator.c (modified) printing 'final torus radius' on last message to be distinguishable ... Sun, 22 Jun 2008 09:57:06 GMT Frederik Heber [bd3839] * util/src/NanoCreator.c (modified) increase epsilons for finding integer factor a bit and added check ... Sat, 21 Jun 2008 20:18:51 GMT Frederik Heber [e2f3fde] * util/src/NanoCreator.c (modified) Finally, NanoCreator is working correctly! Sheet has correct ... Fri, 20 Jun 2008 17:55:00 GMT Frederik Heber [1b192d] * util/src/NanoCreator.c (modified) Newest tries to get NanoCreator finally working for all chiral ... Fri, 20 Jun 2008 08:13:47 GMT Frederik Heber [c6a100] * .gitignore (modified) added eclipse dotfiles and extended build dirs to git ignore file Fri, 20 Jun 2008 08:11:43 GMT Frederik Heber [2811b3] * m4/ac_doxygen.m4 (added) doxygen.m4 file was missing so far Fri, 20 Jun 2008 08:10:52 GMT Frederik Heber [0f44198] * pcp/src/output.c (modified) ReadSrcPsiDensity() and OutputSrcPsiDensity(): WarningFix - size_t ... Fri, 20 Jun 2008 08:08:13 GMT Frederik Heber [42bdb2] * molecuilder/src/parser.cpp (modified) MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof() Bug was ... Fri, 20 Jun 2008 07:08:31 GMT Frederik Heber [b73d28] * molecuilder/src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem ... Mon, 16 Jun 2008 14:09:27 GMT Frederik Heber [1f9f1b] * molecuilder/src/builder.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) BUGFIX: If other databases could not be loaded, no error was ... Fri, 13 Jun 2008 14:26:50 GMT Frederik Heber [0779a9] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) * util/src/CalculateDensity.sh (modified) * util/src/CalculateMass.sh (modified) some mor changes to fine-tune the cluster generation. Sadly, ... Fri, 13 Jun 2008 09:18:57 GMT Frederik Heber [3f0c46] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) Final touches for Create Clusters in water repetition in ... 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 ... Thu, 12 Jun 2008 19:34:36 GMT Frederik Heber [7fcea6] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) Smaller fixes CreateClustersinWater is now PrepareClustersinWater ... Thu, 12 Jun 2008 19:14:46 GMT Frederik Heber [e292c10] * molecuilder/src/Makefile.am (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been ... Thu, 12 Jun 2008 19:14:32 GMT Frederik Heber [9185c8] * molecuilder/src/helpers.hpp (modified) cosmetics Thu, 12 Jun 2008 19:13:43 GMT Frederik Heber [dcf51d] * molecuilder/src/boundary.cpp (added) * molecuilder/src/boundary.hpp (added) * molecuilder/src/periodentafel.cpp (modified) StorePeriodentafel(): BUGFIX - there still was elements.db instead of ... Tue, 10 Jun 2008 11:31:03 GMT Frederik Heber [364fc0] * molecuilder/src/config.cpp (modified) fastparse was not yet working for more than one ion type moved ... Tue, 10 Jun 2008 11:21:32 GMT Frederik Heber [2259f4] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) VolumeOfConvexEnvelope() finished and tested with SiOH4, ... Tue, 10 Jun 2008 11:21:13 GMT Frederik Heber [ffcf49] * molecuilder/src/builder.cpp (modified) fastparse enabled by "-n" Tue, 10 Jun 2008 11:20:12 GMT Frederik Heber [b9a995] * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) some new functions: vector::vector(), vector::ProjectOntoPlane(), ... Tue, 10 Jun 2008 11:15:52 GMT Frederik Heber [68fbb5] * m4/ac_doxygen.m4 (deleted) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) Revert "some new functions: vector::vector(), ... Tue, 10 Jun 2008 11:13:41 GMT Frederik Heber [c4a0a2] * molecuilder/src/config.cpp (modified) enabled fast parsing (-n) config::Load(): the repetition and ... Tue, 10 Jun 2008 11:11:22 GMT Frederik Heber [d11f22] * m4/ac_doxygen.m4 (added) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) some new functions: vector::vector(), vector::ProjectOntoPlane(), ... Sat, 07 Jun 2008 13:21:53 GMT Frederik Heber [32b6dc] * molecuilder/src/builder.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Working version of PAS transformation (tested on C-S-H cluster) and ... Sat, 07 Jun 2008 13:21:33 GMT Frederik Heber [a89a22] * molecuilder/src/vector.cpp (modified) these are all smaller fixes due to extensively enabled compiler ... Sat, 07 Jun 2008 13:20:30 GMT Frederik Heber [75793b2] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/parser.cpp (modified) these are all smaller fixes due to extensively enabled compiler ... Sat, 07 Jun 2008 13:19:35 GMT Frederik Heber [a1c448] * pcp/Makefile.am (modified) removed some old EXTRA_DIST remnants which actually belonged to util ... 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 ... Sat, 07 Jun 2008 13:16:19 GMT Frederik Heber [02bc3c] * molecuilder/configure.ac (modified) * molecuilder/m4/ac_doxygen.m4 (modified) * molecuilder/m4/acx_compilerflags.m4 (added) * pcp/configure.ac (modified) * pcp/m4/ac_doxygen.m4 (modified) * pcp/m4/acx_compilerflags.m4 (added) * util/configure.ac (modified) * util/m4/ac_doxygen.m4 (modified) * util/m4/acx_compilerflags.m4 (added) new aclocal macro with controles all the enable- ... Sat, 07 Jun 2008 13:13:29 GMT Frederik Heber [79290f] * 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/wannier.c (modified) * pcp/src/wannier.h (modified) config.h is included in each and every file. After trying to compile ... Tue, 03 Jun 2008 12:32:53 GMT Frederik Heber [a97897] * m4/acx_compilerflags.m4 (added) new macro to set warning, debugging and optimization flags Mon, 02 Jun 2008 10:28:29 GMT Frederik Heber [0cc323] * molecuilder/src/helpers.hpp (modified) needed for strncat and companions for gcc-4.3.0 Mon, 02 Jun 2008 10:28:05 GMT Frederik Heber [5a0f8e] * pcp/README (modified) * pcp/configure.ac (modified) LIBS instead of MPILIBS is the place where something like "-lmpich" ... Sat, 31 May 2008 14:17:10 GMT Frederik Heber [9842d8] * util/configure.ac (modified) AC_SEARCH_LIBS is used to find the right blas in the following order: ... Fri, 30 May 2008 15:48:16 GMT Frederik Heber [807e8a] * molecuilder/configure.ac (modified) * pcp/configure.ac (modified) * pcp/src/perturbed.c (modified) libblas needed for libgsl is now found via AC_SEARCH_LIB and list ... Fri, 30 May 2008 14:25:02 GMT Frederik Heber [0fe2ca] * util/average.cpp (modified) * util/stochastik.cpp (modified) atoi() and atof() were replaced by stringstream construct (g++-4.3.0 ... Fri, 30 May 2008 14:12:20 GMT Frederik Heber [f7d12e] * pcp/README (modified) some more on the helpfulness of command line variables such as CC or ... Fri, 30 May 2008 13:52:26 GMT Frederik Heber [724819] * pcp/src/wannier.c (modified) incount in MPI_Pack_size() is not unsigned int as stated in the ... Fri, 30 May 2008 13:51:53 GMT Frederik Heber [eefb8e] * molecuilder/src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): return of ... Fri, 30 May 2008 13:50:45 GMT Frederik Heber [bdba3c] * molecuilder/configure.ac (modified) * molecuilder/src/Makefile.am (modified) * pcp/README (modified) * pcp/configure.ac (modified) * pcp/src/Makefile.am (modified) * util/Makefile.am (modified) * util/configure.ac (modified) AM_CFLAGS thrown out as warnings are added to CFLAGS in configure- ... Fri, 30 May 2008 10:44:15 GMT Frederik Heber [ae0078] * pcp/src/run.c (modified) CalculateMD(): extra CalculateForce() only done in DoPerturbation case Fri, 30 May 2008 10:43:34 GMT Frederik Heber [328544] * molecuilder/src/periodentafel.cpp (modified) LoadPeriodentafel() mixup of cat and cpy orders prevented loading of ... Fri, 30 May 2008 10:42:49 GMT Frederik Heber [9e831e] * molecuilder/src/builder.cpp (modified) main(): periode is not printed anymore after parsing cmd options, ... Fri, 30 May 2008 09:06:35 GMT Frederik Heber [6df7db] * pcp/src/run.c (modified) StructOpts and Perturbation can now be combined, parsed src densities ... Fri, 30 May 2008 09:04:37 GMT Frederik Heber [08e223] * pcp/src/data.h (modified) * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) ChangeWannierCentres can now be called from outside ComputeMLWF() ... Fri, 30 May 2008 09:03:32 GMT Frederik Heber [9bfb34] * molecuilder/src/config.cpp (modified) for bigger molecules listing of found keywords slows things done ... 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 13:25:38 GMT Frederik Heber [8b486e] * molecuilder/src/builder.cpp (modified) renamed ElementsFileName to PathToDatabases, -e now gives path to ... Mon, 26 May 2008 13:24:33 GMT Frederik Heber [8dc9b3] * molecuilder/src/config.cpp (modified) BUGFIX: config files' path in the current working directory would not ...