source: molecuilder

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Diff Rev Age Author Log Message
(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) @16cd31   17 years FrederikHeber AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements …
(edit) @c72cbe   17 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
(edit) @a829d1   17 years FrederikHeber new elementsdb-switch and command line options parsing parts moved …
(edit) @b021e4   17 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
(edit) @8129de   17 years FrederikHeber Huge rewrite of initial command line parsing config file argument is …
(edit) @370060   17 years FrederikHeber added VERSIONSTRING
(edit) @941b66   17 years FrederikHeber LoadPeriodentafel(): no more outputs of parsed elements
(edit) @201832   17 years FrederikHeber normal blas (e.g. prefered gotoblas) instead of gslcblas is used in linking
(edit) @77da65   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
(edit) @e58fcb7   17 years FrederikHeber FragmentMolecule(): debug messages removed for ADDHYDROGEN
(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) @090299   17 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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