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@dafe43
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17 years |
FrederikHeber |
Merge ../espack3
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@848729
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17 years |
FrederikHeber |
Just a temporary commit
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@fe3c9a
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17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of …
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@07c050
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17 years |
FrederikHeber |
Cleaned up all debugging output
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@56a489
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17 years |
neuen |
BallAngel enhanced, added new alternative direction for issues with …
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@edf4a0
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17 years |
neuen |
Switched choice process to Ball angle completely.
Problem remains. …
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@2b7a1a
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17 years |
neuen |
First change to Ball angle as criteria, however, change sucks.
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@87c8e7
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17 years |
neuen |
Solved possible problem with Second quadrant overhaul
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@313dff
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17 years |
neuen |
Tesselation starts to look good, minor discrepancies are still there …
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@5a447f
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17 years |
neuen |
Atom indices are now correctly processed.
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@735468
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17 years |
neuen |
Another update w.r.t. the Tesselation.
Some signs switched, but atom …
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@db177a
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17 years |
neuen |
several changes, now output is created, quality unknown
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@3e20fe
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17 years |
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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@e0c5b1
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17 years |
neuen |
Multiple changes to boundary, currently not fully operational. …
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@f5b58e
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17 years |
neuen |
The border.cpp contains the same functions as the changes in boundary, …
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@6b3826
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17 years |
neuen |
In vector a function for calculation of the vector-(cross-)product has …
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@a709c4
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17 years |
neuen |
Construction of border triangles of non convex point set
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@002351
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17 years |
FrederikHeber |
Implemented analysis of magnetic susceptibilites.
This is very …
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@b7fafb
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17 years |
FrederikHeber |
nothing really changed, just identation
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@5db625
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17 years |
FrederikHeber |
FIX: absolute paths were replaced by @prefix@ and @bindir@ directives.
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@4a7a5c
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17 years |
FrederikHeber |
BUGFIX: Repaired SortByRings (missed letters in sed expression besides …
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@c1fb07
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17 years |
FrederikHeber |
BUGFIX: SortbyRings now works with current script convertHessian.
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@ae21a39
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17 years |
FrederikHeber |
replaced absolute paths by @prefix@ and so on
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@59f86c
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17 years |
FrederikHeber |
VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
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@f5d7e1
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17 years |
FrederikHeber |
molecule::PickLocalBackEdges(): BUGFIX: if Walker as not in subgraph, …
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@fa2d7d
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17 years |
FrederikHeber |
Analyzer now writes usable plot and data files for shielding …
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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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@534899
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17 years |
FrederikHeber |
pseudopot was wrong here, belonged to pcp/Makefile.am
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@626e8a
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17 years |
FrederikHeber |
excluded .bak-files and html directories
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@7f1d3e
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17 years |
FrederikHeber |
New tests that check that if subsequent arguments to certain cmd …
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@136e89
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17 years |
FrederikHeber |
ParseCommandLineOptions(): All cases now make thorough checks …
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@88e31c
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17 years |
FrederikHeber |
periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
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@45105b
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17 years |
FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
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@93d0ee
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17 years |
FrederikHeber |
Analyzer now prints usable ShieldingsPAS data and plot files (so that …
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@b248ca
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17 years |
FrederikHeber |
new function AppendOutputFile() for appending to output files whereas …
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@a7e452
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17 years |
FrederikHeber |
molecule::VerletForceIntegration() different code, same algorithm …
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@46cd68
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17 years |
FrederikHeber |
There are never more processing groups than fragments.
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@7a3724
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17 years |
FrederikHeber |
new version of Tesselation::GuessStartingTriangle() seems to fix …
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@51d33c
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17 years |
FrederikHeber |
BUGFIX: Tesselation::AddPoint() always increased …
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@26f52a
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17 years |
FrederikHeber |
local machines fil contains now one "localhost" line per found …
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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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@139f8c
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17 years |
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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@1e5e16
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17 years |
FrederikHeber |
molecule::AddHydrogenReplacementAtom() returns false on missing …
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@372c4cd
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17 years |
FrederikHeber |
BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
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@31ed7d
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17 years |
FrederikHeber |
BUGFIX: molecule::CreateAdjacencyList() used CandidateBondNo in output …
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@5a78f5
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17 years |
FrederikHeber |
BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
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@fdbf0c
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17 years |
FrederikHeber |
pcp now only performs the wannier minimisation in the non-perturbative …
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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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@55ebd0
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17 years |
FrederikHeber |
ParseCommandLineOptions(): Command line option "-E" for changing an …
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@8e52aa
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17 years |
FrederikHeber |
BUGFIX: Normalize() would try to normalize a zero vector which ended …
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@79cd79
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17 years |
FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
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@ec4e84
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17 years |
FrederikHeber |
configure BUGFIX: GSL may be linked against cblas_... functions or …
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@03c204
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17 years |
FrederikHeber |
Two perl script files that were forgotten to add
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@b21e1f
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17 years |
FrederikHeber |
BUGFIX: molecule::...Scale(),Translate(),Mirror() and Align() did only …
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@d473c3
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17 years |
FrederikHeber |
BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
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@f9cd68
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17 years |
FrederikHeber |
BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the …
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@5887ed
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17 years |
FrederikHeber |
SaveConfig() now also stores an MPQC input file.
…
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@dfc1c7
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17 years |
FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
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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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@55e916
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17 years |
FrederikHeber |
FIX: ExitFlag not defaults to 0, and set specifically to 1 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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@b562aa
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17 years |
FrederikHeber |
rewritten MultiRunSim to allow for minimum of rsh calls
MultiRunSim …
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@830971
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17 years |
FrederikHeber |
molecule::ScanForPeriodicCorrection() two printfs were commented out
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@ff74f7
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17 years |
FrederikHeber |
config::SaveMPQC() included in headers and used in …
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@2c536c
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17 years |
FrederikHeber |
new function SaveMPQC(), bugfixes in ParseForParameter()
…
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@7d6f65
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17 years |
FrederikHeber |
replaced inlined 'script' by the function itself to avoid path confusions
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@2b19bb
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17 years |
FrederikHeber |
chmod'ed the file to executable
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@bad406
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17 years |
FrederikHeber |
renamed all shell files to sh.in, replaced /bin/sh by @SHELL@ and …
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@8e2a42
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17 years |
FrederikHeber |
Fixed second test (main_pcp_linux was not written anymore, hence …
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@8c3747
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17 years |
FrederikHeber |
path has changed as files were moved to ./src and hence, the …
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@04c868
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17 years |
FrederikHeber |
tiny comments and docu update for FragmentMolecule()
MDTrajectoriesAndVerlet
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@644ba1
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17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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@e6971b
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17 years |
FrederikHeber |
analyzer has been adapted to the aforementioned change in the calling …
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@7b67a3
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17 years |
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
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@d24e8f0
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17 years |
FrederikHeber |
Time analysis is back in
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@3d4088
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17 years |
FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
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@dc89d1
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17 years |
FrederikHeber |
new script files and check in configure for these scripts, including …
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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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@8f8621
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17 years |
FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
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@0a08df
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17 years |
FrederikHeber |
Scaffold of new function: VerletForceIntegration() - does MD step by …
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@e8dd4d
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17 years |
FrederikHeber |
pcp.speed is parsed and analyzed again (Time matrices).
This was …
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@e6372f
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17 years |
FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
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@425444
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17 years |
FrederikHeber |
ParseIonForce(): Now also deals with force files containing only up to …
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@7670cab
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17 years |
FrederikHeber |
new test function CheckForConnectedSubgraph() and bigger rewrite of …
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@ec947b
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17 years |
FrederikHeber |
CyclicStructureAnalysis(): BUGFIX - BFSStack may be empty if we can't …
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@d49416
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17 years |
FrederikHeber |
2 BUGFIXES: CreateAdjacencyList() and CyclicStructureAnalysis()
…
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@126934
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17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
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@3f805d
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17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize was not set …
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@39651f
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17 years |
FrederikHeber |
Removed Output of parsed elements db (does work well, so not necessary …
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@747b10
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17 years |
FrederikHeber |
CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, as …
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@db3ea3
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17 years |
FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
JoinAnalysis_works_for_forces
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@b3eb8e
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17 years |
FrederikHeber |
adding atom: element is now first, not last parameter and output …
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@0f7a85
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17 years |
FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
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@ed5f58
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17 years |
FrederikHeber |
class vector was wrongly still in molecules.hpp instead of vector.hpp
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@23b4aa
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17 years |
FrederikHeber |
StoreKeySetFile(): removed unncessary iterator "ende" storing
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@207a3e
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17 years |
FrederikHeber |
MPICC, MPICXX, MPILIBS are now precious and thus stored in …
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@6beb99
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17 years |
FrederikHeber |
changed verbosity a bit
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@0ab37b
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17 years |
FrederikHeber |
new helper BOSSMatcher compares config files against results to check …
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@74baec
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17 years |
FrederikHeber |
fft_3d_create_plan: small BUGFIX - local_data was free'd twice and …
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@375dcf
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17 years |
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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