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@245826
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16 years |
FrederikHeber |
BondGraph is initialized within config::Load(), as it has to happen …
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@b84ab4
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16 years |
FrederikHeber |
BondGraph is parsed if command line switch '-g' is given.
- …
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@069034
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16 years |
FrederikHeber |
class config, ConfigFileBuffer, periodentafel and Vector are …
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@94d0ad
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16 years |
FrederikHeber |
Begun with ticket #38 (make const what is const).
- basically all …
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@6b937bd
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16 years |
FrederikHeber |
Huge Refactoring: class atom split up into several inherited classes.
…
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@25e34b
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16 years |
FrederikHeber |
LoadMolecule externalized from Load()
- new function …
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@17b3a5c
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16 years |
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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@567b7f
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16 years |
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
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@8afe31
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16 years |
FrederikHeber |
Merge branch 'ConcaveHull' into ConvexHull
Conflicts:
.gitignore …
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@01e6c5
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16 years |
FrederikHeber |
Small fixes.
- FIX: atom::~atom(): Name is free'd
- config::Load(): …
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@390a2b
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16 years |
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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@e78824
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16 years |
FrederikHeber |
class config definitions moved to their own header file.
NOTE: …
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@834ff3
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16 years |
FrederikHeber |
Huge refactoring of Tesselation routines, but not finished yet.
- new …
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@63443f
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16 years |
FrederikHeber |
BUGFIX: config::Load() added atoms in wrong order, hence resulting in …
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@c3a303
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16 years |
FrederikHeber |
Merge branch 'master' into ConcaveHull
Conflicts:
…
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@a048fa
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16 years |
FrederikHeber |
fixed indentation from tabs to two spaces.
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@f39735
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16 years |
FrederikHeber |
Merge branch 'MultipleMolecules'
Conflicts:
…
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@560995
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16 years |
FrederikHeber |
Fix indentation from tabs to two spaces to prepare merging with …
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@1b2aa1
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16 years |
FrederikHeber |
Fix indentation from tab to two spaces.
The trouble was caused at the …
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@3b470f
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16 years |
FrederikHeber |
Merge branch 'Thermostat'
Conflicts:
.gitignore
Makefile.am …
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@88b936
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16 years |
FrederikHeber |
new class ConfigFileBuffer and new overloaded function …
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@bd86e8
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16 years |
FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
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@c830e8e
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16 years |
FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
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@451d7a
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17 years |
FrederikHeber |
Gaussian basis for MPQC input files can now be specified with -B …
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@f23d7d
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17 years |
FrederikHeber |
Basis for MPQC can now be specified via command line switch
* -B is …
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@e08f45
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17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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@848729
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17 years |
FrederikHeber |
Just a temporary commit
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@f89a9e
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17 years |
FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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@45d5cc
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17 years |
FrederikHeber |
changed basis set for mpqc from STO-3G to 3-21G (more stable with …
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@68cfd1
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17 years |
FrederikHeber |
corrected molecule::VerletForceIntegration() and analyzer creates data …
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@556157
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17 years |
FrederikHeber |
thermostats enumerator, necessary variables included in class config, …
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@909610
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17 years |
FrederikHeber |
Basic implementation of Constrained MD is done, missing testing.
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@c99adf
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17 years |
FrederikHeber |
Constrained Molecular Dynamics: two new functions …
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@4917ddd
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17 years |
FrederikHeber |
config::DoWannier implemented that is parsed from config file, default is 0
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@d473c3
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17 years |
FrederikHeber |
BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
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@0f508c
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17 years |
FrederikHeber |
BUGFIX: config::load() parses endlessly if there are no atoms in the …
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@181f9e
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17 years |
FrederikHeber |
fix: in config::edit() the loop asking for cell values had the wrong …
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@2c536c
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17 years |
FrederikHeber |
new function SaveMPQC(), bugfixes in ParseForParameter()
…
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@644ba1
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17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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@67f102
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17 years |
FrederikHeber |
config::Save() and config::Load() parse MD steps into and out of …
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@364fc0
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17 years |
FrederikHeber |
fastparse was not yet working for more than one ion type
moved …
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@c4a0a2
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17 years |
FrederikHeber |
enabled fast parsing (-n)
config::Load(): the repetition and thereby …
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@9bfb34
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17 years |
FrederikHeber |
for bigger molecules listing of found keywords slows things done (yet, …
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@8dc9b3
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17 years |
FrederikHeber |
BUGFIX: config files' path in the current working directory would not …
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@f75030
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17 years |
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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@c510a7
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17 years |
FrederikHeber |
char lengths of 255 and MAXDUMMYSTRING replaced with define …
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@7e2c5c
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17 years |
FrederikHeber |
bugfix: configpath and -name are not set to empty string.
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@7b1cea
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17 years |
FrederikHeber |
configname is also stored in config structure, GetDefaultPath by …
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@f5306f
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17 years |
FrederikHeber |
config::Load..() now get filename instead of pointer to file, bugfix …
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@090299
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17 years |
FrederikHeber |
molecuilder reads and stored ion velocities
Class atom has new …
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@a0bcf1
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17 years |
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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