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@7a3724
|
17 years |
FrederikHeber |
new version of Tesselation::GuessStartingTriangle() seems to fix …
|
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|
@51d33c
|
17 years |
FrederikHeber |
BUGFIX: Tesselation::AddPoint() always increased …
|
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|
@26f52a
|
17 years |
FrederikHeber |
local machines fil contains now one "localhost" line per found …
|
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|
@45d5cc
|
17 years |
FrederikHeber |
changed basis set for mpqc from STO-3G to 3-21G (more stable with …
|
|
|
|
@139f8c
|
17 years |
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
|
|
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|
@1e5e16
|
17 years |
FrederikHeber |
molecule::AddHydrogenReplacementAtom() returns false on missing …
|
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|
@372c4cd
|
17 years |
FrederikHeber |
BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
|
|
|
|
@31ed7d
|
17 years |
FrederikHeber |
BUGFIX: molecule::CreateAdjacencyList() used CandidateBondNo in output …
|
|
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|
@5a78f5
|
17 years |
FrederikHeber |
BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
|
|
|
|
@fdbf0c
|
17 years |
FrederikHeber |
pcp now only performs the wannier minimisation in the non-perturbative …
|
|
|
|
@4917ddd
|
17 years |
FrederikHeber |
config::DoWannier implemented that is parsed from config file, default is 0
|
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|
@55ebd0
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): Command line option "-E" for changing an …
|
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|
@8e52aa
|
17 years |
FrederikHeber |
BUGFIX: Normalize() would try to normalize a zero vector which ended …
|
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|
|
@79cd79
|
17 years |
FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
|
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@ec4e84
|
17 years |
FrederikHeber |
configure BUGFIX: GSL may be linked against cblas_... functions or …
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@03c204
|
17 years |
FrederikHeber |
Two perl script files that were forgotten to add
|
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@b21e1f
|
17 years |
FrederikHeber |
BUGFIX: molecule::...Scale(),Translate(),Mirror() and Align() did only …
|
|
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|
@d473c3
|
17 years |
FrederikHeber |
BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
|
|
|
|
@f9cd68
|
17 years |
FrederikHeber |
BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the …
|
|
|
|
@5887ed
|
17 years |
FrederikHeber |
SaveConfig() now also stores an MPQC input file.
…
|
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|
|
@dfc1c7
|
17 years |
FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
|
|
|
|
@0f508c
|
17 years |
FrederikHeber |
BUGFIX: config::load() parses endlessly if there are no atoms in the …
|
|
|
|
@55e916
|
17 years |
FrederikHeber |
FIX: ExitFlag not defaults to 0, and set specifically to 1 in the …
|
|
|
|
@181f9e
|
17 years |
FrederikHeber |
fix: in config::edit() the loop asking for cell values had the wrong …
|
|
|
|
@b562aa
|
17 years |
FrederikHeber |
rewritten MultiRunSim to allow for minimum of rsh calls
MultiRunSim …
|
|
|
|
@830971
|
17 years |
FrederikHeber |
molecule::ScanForPeriodicCorrection() two printfs were commented out
|
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|
|
@ff74f7
|
17 years |
FrederikHeber |
config::SaveMPQC() included in headers and used in …
|
|
|
|
@2c536c
|
17 years |
FrederikHeber |
new function SaveMPQC(), bugfixes in ParseForParameter()
…
|
|
|
|
@7d6f65
|
17 years |
FrederikHeber |
replaced inlined 'script' by the function itself to avoid path confusions
|
|
|
|
@2b19bb
|
17 years |
FrederikHeber |
chmod'ed the file to executable
|
|
|
|
@bad406
|
17 years |
FrederikHeber |
renamed all shell files to sh.in, replaced /bin/sh by @SHELL@ and …
|
|
|
|
@8e2a42
|
17 years |
FrederikHeber |
Fixed second test (main_pcp_linux was not written anymore, hence …
|
|
|
|
@8c3747
|
17 years |
FrederikHeber |
path has changed as files were moved to ./src and hence, the …
|
|
|
|
@04c868
|
17 years |
FrederikHeber |
tiny comments and docu update for FragmentMolecule()
MDTrajectoriesAndVerlet
|
|
|
|
@644ba1
|
17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
|
|
|
|
@e6971b
|
17 years |
FrederikHeber |
analyzer has been adapted to the aforementioned change in the calling …
|
|
|
|
@7b67a3
|
17 years |
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
|
|
@d24e8f0
|
17 years |
FrederikHeber |
Time analysis is back in
|
|
|
|
@3d4088
|
17 years |
FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
|
|
|
|
@dc89d1
|
17 years |
FrederikHeber |
new script files and check in configure for these scripts, including …
|
|
|
|
@67f102
|
17 years |
FrederikHeber |
config::Save() and config::Load() parse MD steps into and out of …
|
|
|
|
@8f8621
|
17 years |
FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
|
|
|
|
@0a08df
|
17 years |
FrederikHeber |
Scaffold of new function: VerletForceIntegration() - does MD step by …
|
|
|
|
@e8dd4d
|
17 years |
FrederikHeber |
pcp.speed is parsed and analyzed again (Time matrices).
This was …
|
|
|
|
@e6372f
|
17 years |
FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
|
|
|
|
@425444
|
17 years |
FrederikHeber |
ParseIonForce(): Now also deals with force files containing only up to …
|
|
|
|
@7670cab
|
17 years |
FrederikHeber |
new test function CheckForConnectedSubgraph() and bigger rewrite of …
|
|
|
|
@ec947b
|
17 years |
FrederikHeber |
CyclicStructureAnalysis(): BUGFIX - BFSStack may be empty if we can't …
|
|
|
|
@d49416
|
17 years |
FrederikHeber |
2 BUGFIXES: CreateAdjacencyList() and CyclicStructureAnalysis()
…
|
|
|
|
@126934
|
17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
|
|
|
|
@3f805d
|
17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize was not set …
|
|
|
|
@39651f
|
17 years |
FrederikHeber |
Removed Output of parsed elements db (does work well, so not necessary …
|
|
|
|
@747b10
|
17 years |
FrederikHeber |
CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, as …
|
|
|
|
@db3ea3
|
17 years |
FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
JoinAnalysis_works_for_forces
|
|
|
|
@b3eb8e
|
17 years |
FrederikHeber |
adding atom: element is now first, not last parameter and output …
|
|
|
|
@0f7a85
|
17 years |
FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
|
|
|
|
@ed5f58
|
17 years |
FrederikHeber |
class vector was wrongly still in molecules.hpp instead of vector.hpp
|
|
|
|
@23b4aa
|
17 years |
FrederikHeber |
StoreKeySetFile(): removed unncessary iterator "ende" storing
|
|
|
|
@207a3e
|
17 years |
FrederikHeber |
MPICC, MPICXX, MPILIBS are now precious and thus stored in …
|
|
|
|
@6beb99
|
17 years |
FrederikHeber |
changed verbosity a bit
|
|
|
|
@0ab37b
|
17 years |
FrederikHeber |
new helper BOSSMatcher compares config files against results to check …
|
|
|
|
@74baec
|
17 years |
FrederikHeber |
fft_3d_create_plan: small BUGFIX - local_data was free'd twice and …
|
|
|
|
@375dcf
|
17 years |
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
|
|
|
|
@d7b1bf
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): new option 'O' centers system at origin
…
|
|
|
|
@329d0f
|
17 years |
FrederikHeber |
StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond …
|
|
|
|
@7a40c8
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): BUGFIX - break was missing for case 'n' …
|
|
|
|
@cccac6
|
17 years |
FrederikHeber |
Merge branch 'bisect' into AdaptiveMolecuilder
|
|
|
|
@73bc6b
|
17 years |
FrederikHeber |
printing 'final torus radius' on last message to be distinguishable …
|
|
|
|
@bd3839
|
17 years |
FrederikHeber |
increase epsilons for finding integer factor a bit and added check …
|
|
|
|
@e2f3fde
|
17 years |
FrederikHeber |
Finally, NanoCreator is working correctly!
Sheet has correct lengths …
|
|
|
|
@1b192d
|
17 years |
FrederikHeber |
Newest tries to get NanoCreator finally working for all chiral angles. …
|
|
|
|
@c6a100
|
17 years |
FrederikHeber |
added eclipse dotfiles and extended build dirs to git ignore file
|
|
|
|
@2811b3
|
17 years |
FrederikHeber |
doxygen.m4 file was missing so far
|
|
|
|
@0f44198
|
17 years |
FrederikHeber |
ReadSrcPsiDensity() and OutputSrcPsiDensity(): WarningFix - size_t was …
|
|
|
|
@42bdb2
|
17 years |
FrederikHeber |
MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof()
Bug was …
|
|
|
|
@b73d28
|
17 years |
FrederikHeber |
OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
|
|
|
|
@1f9f1b
|
17 years |
FrederikHeber |
BUGFIX: If other databases could not be loaded, no error was produced, …
|
|
|
|
@0779a9
|
17 years |
FrederikHeber |
some mor changes to fine-tune the cluster generation.
Sadly, …
|
|
|
|
@3f0c46
|
17 years |
FrederikHeber |
Final touches for Create Clusters in water
repetition in …
|
|
|
|
@41c2f1
|
17 years |
FrederikHeber |
Two new shell scripts to calculate mass (with elements.db) and the …
|
|
|
|
@7fcea6
|
17 years |
FrederikHeber |
Smaller fixes
CreateClustersinWater is now PrepareClustersinWater (as …
|
|
|
|
@e292c10
|
17 years |
FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
|
|
|
|
@9185c8
|
17 years |
FrederikHeber |
cosmetics
|
|
|
|
@dcf51d
|
17 years |
FrederikHeber |
StorePeriodentafel(): BUGFIX - there still was elements.db instead of …
|
|
|
|
@364fc0
|
17 years |
FrederikHeber |
fastparse was not yet working for more than one ion type
moved …
|
|
|
|
@2259f4
|
17 years |
FrederikHeber |
VolumeOfConvexEnvelope() finished and tested with SiOH4, …
|
|
|
|
@ffcf49
|
17 years |
FrederikHeber |
fastparse enabled by "-n"
|
|
|
|
@b9a995
|
17 years |
FrederikHeber |
some new functions: vector::vector(), vector::ProjectOntoPlane(), …
|
|
|
|
@68fbb5
|
17 years |
FrederikHeber |
Revert "some new functions: vector::vector(), …
|
|
|
|
@c4a0a2
|
17 years |
FrederikHeber |
enabled fast parsing (-n)
config::Load(): the repetition and thereby …
|
|
|
|
@d11f22
|
17 years |
FrederikHeber |
some new functions: vector::vector(), vector::ProjectOntoPlane(), …
|
|
|
|
@32b6dc
|
17 years |
FrederikHeber |
Working version of PAS transformation (tested on C-S-H cluster) and …
|
|
|
|
@a89a22
|
17 years |
FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
|
|
|
|
@75793b2
|
17 years |
FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
|
|
|
|
@a1c448
|
17 years |
FrederikHeber |
removed some old EXTRA_DIST remnants which actually belonged to util …
|
|
|
|
@1f4209
|
17 years |
FrederikHeber |
util now has a src dir too which was necessary due to Makefile.am problems
|
|
|
|
@02bc3c
|
17 years |
FrederikHeber |
new aclocal macro with controles all the …
|
|
|
|
@79290f
|
17 years |
FrederikHeber |
config.h is included in each and every file. After trying to compile …
|
|
|
|
@a97897
|
17 years |
FrederikHeber |
new macro to set warning, debugging and optimization flags
|
|
|
|
@0cc323
|
17 years |
FrederikHeber |
<string.h> needed for strncat and companions for gcc-4.3.0
|
|
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|
