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# ChangeLog for /
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# Generated by Trac 1.4.4
# Jan 16, 2025, 7:42:12 AM

Sun, 27 Apr 2008 12:53:53 GMT Frederik Heber <heber@…> [cf959d]
	* src/periodentafel.cpp (modified)

	Load/StorePeriodentafel(): filename as parameter, if NULL default ...


Fri, 25 Apr 2008 13:54:51 GMT Frederik Heber <heber@…> [dbe929]
	* src/builder.cpp (modified)

	Huge rewrite of initial command line parsing

	config file argument ...


Fri, 25 Apr 2008 13:52:38 GMT Frederik Heber <heber@…> [7151c4]
	* src/defs.hpp (modified)

	added VERSIONSTRING


Fri, 25 Apr 2008 13:52:05 GMT Frederik Heber <heber@…> [267e95]
	* src/periodentafel.cpp (modified)

	LoadPeriodentafel(): no more outputs of parsed elements


Fri, 25 Apr 2008 10:29:18 GMT Frederik Heber <heber@…> [13aab9]
	* configure.ac (modified)

	normal blas (e.g. prefered gotoblas) instead of gslcblas is used in ...


Thu, 24 Apr 2008 17:03:14 GMT Frederik Heber <heber@…> [6dea43]
	* src/helpers.hpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included
 ...


Thu, 24 Apr 2008 17:01:39 GMT Frederik Heber <heber@…> [a16756]
	* src/molecules.cpp (modified)

	FragmentMolecule(): debug messages removed for ADDHYDROGEN


Thu, 24 Apr 2008 16:59:35 GMT Frederik Heber <heber@…> [2cab01c]
	* configure.ac (modified)

	AC_MSG_WARN if both optimization and debug present removed

	As ...


Thu, 24 Apr 2008 13:52:02 GMT Frederik Heber <heber@…> [d3a46d]
	* configure.ac (modified)
	* src/Makefile.am (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/molecules.cpp (modified)

	added --enable-optimization, thrown -g -O specifics out of ...


Wed, 23 Apr 2008 17:33:51 GMT Frederik Heber <heber@…> [943d02]
	* src/atom.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	molecuilder reads and stored ion velocities

	Class atom has new ...


Fri, 18 Apr 2008 11:26:42 GMT Frederik Heber <heber@…> [14de469]
	* AUTHORS (added)
	* ChangeLog (added)
	* Makefile.am (added)
	* NEWS (added)
	* README (added)
	* autogen.sh (added)
	* configure.ac (added)
	* doc/Doxyfile (added)
	* doc/Makefile.am (added)
	* m4/ac_doxygen.m4 (added)
	* src/Hbondangle.db (added)
	* src/Hbonddistance.db (added)
	* src/Makefile.am (added)
	* src/analyzer.cpp (added)
	* src/atom.cpp (added)
	* src/bond.cpp (added)
	* src/builder.cpp (added)
	* src/config.cpp (added)
	* src/datacreator.cpp (added)
	* src/datacreator.hpp (added)
	* src/defs.hpp (added)
	* src/element.cpp (added)
	* src/elements.db (added)
	* src/graph.cpp (added)
	* src/helpers.cpp (added)
	* src/helpers.hpp (added)
	* src/joiner.cpp (added)
	* src/moleculelist.cpp (added)
	* src/molecules.cpp (added)
	* src/molecules.hpp (added)
	* src/orbitals.db (added)
	* src/parser.cpp (added)
	* src/parser.hpp (added)
	* src/periodentafel.cpp (added)
	* src/valence.db (added)
	* src/vector.cpp (added)
	* src/verbose.cpp (added)

	-initial commit
	-Minimum set of files needed from ESPACK SVN ...