source: util

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Diff Rev Age Author Log Message
(edit) @37ec1b   15 years FrederikHeber BUGFIX: Extended AverageColumnsUnitTest, found one bug in …
(edit) @5a84ee   15 years FrederikHeber Rewrite of average.cpp and added first UnitTest. - average.cpp is now …
(edit) @35bab2   15 years FrederikHeber rewritten statistical tool average. - average has been very specific …
(edit) @1074cb   15 years FrederikHeber NanoCreator - radius in Tube section is now outside of loop. …
(edit) @49faa8   15 years FrederikHeber FIX: NanoCreator - changed MYEPSILON to 0.2 - (16,0) Torus up to 300 …
(edit) @c4ebad   15 years FrederikHeber NanoCreator - length and radius parameters are now parsed as doubles …
(edit) @4737be   15 years FrederikHeber FIX: NanoCreator - Aligment of Sheet and Tube are corrected. - the … NanoCreator_WORKING
(edit) @961e9c   15 years FrederikHeber FIX: NanoCreator - GCD() failed on zero arguments, fixed length of …
(edit) @09ed91   15 years FrederikHeber BUGFIX: NanoCreator - filename and stage were used in a very memory …
(edit) @551a58   15 years FrederikHeber Merge branch 'FixVersioning3' into Analysis_PairCorrelation Tesselation-DistanceToSurface_WORKING
(edit) @0af58f   15 years FrederikHeber Fixed versioning. - FIX: version.h was falsely excluded in .gitignore …
(edit) @b4fa915   15 years FrederikHeber Removed python dupes in Makefile.am Causes an abort of make install …
(edit) @b7f3f3   15 years FrederikHeber Removed --tags as we have signed the "initial_commit" tag. - git …
(edit) @ef87ee   15 years FrederikHeber Added versioning to each executable. - credits to Ralf Wildenhues for …
(edit) @c03ca6   15 years FrederikHeber ShiftPeriodic.py fixed for xyz files.
(edit) @21b8fa   15 years FrederikHeber BUGFIX: in main() an else was missing when creating basename from filename.
(edit) @67fced   15 years FrederikHeber excluded unimportant stuff, depcomp and install-sh from util
(edit) @e1a46d   15 years FrederikHeber All of my python script put into ESPACK and adapted with @PYTHON@ and …
(edit) @0e2190   15 years FrederikHeber Merge branch 'ConcaveHull' of …
(edit) @47548d   15 years FrederikHeber Merge branch 'AtomRemoval' Conflicts: molecuilder/src/builder.cpp …
(edit) @f39735   15 years FrederikHeber Merge branch 'MultipleMolecules' Conflicts: …
(edit) @3b470f   15 years FrederikHeber Merge branch 'Thermostat' Conflicts: .gitignore Makefile.am …
(edit) @09f4dc   15 years FrederikHeber Merge branch 'HessianMatrix'
(edit) @13088d   15 years FrederikHeber Small changes in the scripts CalculateDensity: prefix was wrongly set …
(edit) @e08f45   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
(edit) @dafe43   16 years FrederikHeber Merge ../espack3
(edit) @fafb43   16 years FrederikHeber Purely cosmetical changes
(edit) @848729   16 years FrederikHeber Just a temporary commit
(edit) @313dff   16 years neuen Tesselation starts to look good, minor discrepancies are still there …
(edit) @b7fafb   16 years FrederikHeber nothing really changed, just identation
(edit) @5db625   16 years FrederikHeber FIX: absolute paths were replaced by @prefix@ and @bindir@ directives.
(edit) @4a7a5c   16 years FrederikHeber BUGFIX: Repaired SortByRings (missed letters in sed expression besides …
(edit) @c1fb07   16 years FrederikHeber BUGFIX: SortbyRings now works with current script convertHessian.
(edit) @ae21a39   16 years FrederikHeber replaced absolute paths by @prefix@ and so on
(edit) @d635bda   16 years FrederikHeber BUGFIX: SortbyRings now works with current script convertHessian.
(edit) @94ca12   16 years FrederikHeber replaced absolute paths by @prefix@ and so on
(edit) @7f1d3e   16 years FrederikHeber New tests that check that if subsequent arguments to certain cmd …
(edit) @46cd68   16 years FrederikHeber There are never more processing groups than fragments.
(edit) @26f52a   16 years FrederikHeber local machines fil contains now one "localhost" line per found …
(edit) @ec4e84   16 years FrederikHeber configure BUGFIX: GSL may be linked against cblas_... functions or …
(edit) @03c204   16 years FrederikHeber Two perl script files that were forgotten to add
(edit) @b562aa   16 years FrederikHeber rewritten MultiRunSim to allow for minimum of rsh calls MultiRunSim …
(edit) @7d6f65   16 years FrederikHeber replaced inlined 'script' by the function itself to avoid path confusions
(edit) @2b19bb   16 years FrederikHeber chmod'ed the file to executable
(edit) @bad406   16 years FrederikHeber renamed all shell files to sh.in, replaced /bin/sh by @SHELL@ and …
(edit) @8c3747   16 years FrederikHeber path has changed as files were moved to ./src and hence, the …
(edit) @dc89d1   16 years FrederikHeber new script files and check in configure for these scripts, including …
(edit) @0ab37b   16 years FrederikHeber new helper BOSSMatcher compares config files against results to check …
(edit) @74baec   16 years FrederikHeber fft_3d_create_plan: small BUGFIX - local_data was free'd twice and …
(edit) @cccac6   17 years FrederikHeber Merge branch 'bisect' into AdaptiveMolecuilder
(edit) @73bc6b   17 years FrederikHeber printing 'final torus radius' on last message to be distinguishable …
(edit) @bd3839   17 years FrederikHeber increase epsilons for finding integer factor a bit and added check …
(edit) @e2f3fde   17 years FrederikHeber Finally, NanoCreator is working correctly! Sheet has correct lengths …
(edit) @1b192d   17 years FrederikHeber Newest tries to get NanoCreator finally working for all chiral angles. …
(edit) @0779a9   17 years FrederikHeber some mor changes to fine-tune the cluster generation. Sadly, …
(edit) @41c2f1   17 years FrederikHeber Two new shell scripts to calculate mass (with elements.db) and the …
(edit) @1f4209   17 years FrederikHeber util now has a src dir too which was necessary due to Makefile.am problems
(edit) @02bc3c   17 years FrederikHeber new aclocal macro with controles all the …
(edit) @9842d8   17 years FrederikHeber AC_SEARCH_LIBS is used to find the right blas in the following order: …
(edit) @0fe2ca   17 years FrederikHeber atoi() and atof() were replaced by stringstream construct (g++-4.3.0 …
(edit) @bdba3c   17 years FrederikHeber AM_CFLAGS thrown out as warnings are added to CFLAGS in …
(edit) @71dc4e   17 years FrederikHeber new tiny program diagonalize prints eigenvalues&-vectors of 3x3 matrix …
(edit) @ccd028   17 years FrederikHeber if no options are given, prints usage() and exit
(edit) @44fa6a   17 years FrederikHeber removed specialised CFLAGS for general AM_C(PP)FLAGS that just enable …
(edit) @6145aa7   17 years FrederikHeber removed CFLAGS as they were heavily architecture dependent and should …
(edit) @6c96f4   17 years FrederikHeber lots of small changes -1 as either freq_start or freq_step lets …
(edit) @e9c14d   17 years FrederikHeber PERL was missing in programs, needed for some scripts
(edit) @dac5c5   17 years FrederikHeber added small test for NanoCreator make clean install check reported …
(edit) @1f7265   17 years FrederikHeber test.sh thrown out, as script is not needed anymore
(edit) @1ddebb   17 years FrederikHeber forgot to commit the actual autotest files listed during last commit, …
(edit) @b5279f0   17 years FrederikHeber Complete test kit (make check) for the three parts: pcp, molecuilder, …
(edit) @bd7b85   17 years FrederikHeber AC_MSG_WARN if both optimization and debug present removed As …
(edit) @da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
(edit) @464c6d   17 years FrederikHeber script files have paths (for bin programs used inside) now written …
(edit) @76b3dc   17 years FrederikHeber .csv files of linear response values are written on first level, …
(edit) @5bef9d   17 years FrederikHeber dynamicANOVA.sh added to scripts that are installed in bindir
(edit) @d52fb5   17 years FrederikHeber dynamicANOVA script added script is from himalaya, where it launches …
(edit) @77f1ae   17 years FrederikHeber exit statement missing if command line options were missing "exit 1" …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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