source: molecuilder/src/config.cpp

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Diff Rev Age Author Log Message
(edit) @88b936   16 years FrederikHeber new class ConfigFileBuffer and new overloaded function …
(edit) @bd86e8   16 years FrederikHeber Changed the unsatisfactory PathToDatabases construct, removing warning …
(edit) @c830e8e   16 years FrederikHeber Basic implementation of Multiple molecules. builder.cpp: - …
(edit) @451d7a   17 years FrederikHeber Gaussian basis for MPQC input files can now be specified with -B …
(edit) @e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
(edit) @f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
(edit) @45d5cc   17 years FrederikHeber changed basis set for mpqc from STO-3G to 3-21G (more stable with …
(edit) @4917ddd   17 years FrederikHeber config::DoWannier implemented that is parsed from config file, default is 0
(edit) @d473c3   17 years FrederikHeber BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
(edit) @0f508c   17 years FrederikHeber BUGFIX: config::load() parses endlessly if there are no atoms in the …
(edit) @181f9e   17 years FrederikHeber fix: in config::edit() the loop asking for cell values had the wrong …
(edit) @2c536c   17 years FrederikHeber new function SaveMPQC(), bugfixes in ParseForParameter() …
(edit) @644ba1   17 years FrederikHeber Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
(edit) @67f102   17 years FrederikHeber config::Save() and config::Load() parse MD steps into and out of …
(edit) @364fc0   17 years FrederikHeber fastparse was not yet working for more than one ion type moved …
(edit) @c4a0a2   17 years FrederikHeber enabled fast parsing (-n) config::Load(): the repetition and thereby …
(edit) @9bfb34   17 years FrederikHeber for bigger molecules listing of found keywords slows things done (yet, …
(edit) @8dc9b3   17 years FrederikHeber BUGFIX: config files' path in the current working directory would not …
(edit) @f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @7e2c5c   17 years FrederikHeber bugfix: configpath and -name are not set to empty string.
(edit) @7b1cea   17 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @f5306f   17 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(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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