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@e6fe8a
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16 years |
FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
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@418117a
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16 years |
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
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@543ce4
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16 years |
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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@55a71b
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16 years |
FrederikHeber |
analyzer.cpp and boundary.cpp refactored.
- ticket #39 is done with …
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@5dda23
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16 years |
FrederikHeber |
New/delete conversion.
82: "main" missing in msg
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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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@f39735
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16 years |
FrederikHeber |
Merge branch 'MultipleMolecules'
Conflicts:
…
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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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@59a745
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16 years |
FrederikHeber |
Merge branch 'test'
Conflicts:
molecuilder/src/analyzer.cpp …
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@3b470f
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16 years |
FrederikHeber |
Merge branch 'Thermostat'
Conflicts:
.gitignore
Makefile.am …
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@09f4dc
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16 years |
FrederikHeber |
Merge branch 'HessianMatrix'
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@bb12e7
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16 years |
FrederikHeber |
removed lots of warnings due to unused variables
This arose due to …
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@97c751
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17 years |
FrederikHeber |
Chi integration had some copy&paste error
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@e08f45
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17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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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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@6ce722
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17 years |
FrederikHeber |
Analyzer now produces data file with Frobenius norm of hessian matrix.
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@f98e5a
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17 years |
FrederikHeber |
HessianMatrix implemented fully, but not yet working, probably due to …
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@002351
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17 years |
FrederikHeber |
Implemented analysis of magnetic susceptibilites.
This is very …
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@d40e32
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17 years |
FrederikHeber |
Analyzer now produces data file with Frobenius norm of hessian matrix.
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@348b6a
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17 years |
FrederikHeber |
Implemented analysis of magnetic susceptibilites.
This is very …
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@aa2e37
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17 years |
FrederikHeber |
HessianMatrix implemented fully, but not yet working, probably due to …
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@b4c71a
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17 years |
FrederikHeber |
ColumnCounter -> *ColumnCounter
columns of the MatrixContainer class …
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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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@93d0ee
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17 years |
FrederikHeber |
Analyzer now prints usable ShieldingsPAS data and plot files (so that …
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@68cfd1
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17 years |
FrederikHeber |
corrected molecule::VerletForceIntegration() and analyzer creates data …
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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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@e8dd4d
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17 years |
FrederikHeber |
pcp.speed is parsed and analyzed again (Time matrices).
This was …
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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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@375dcf
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17 years |
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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@75793b2
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17 years |
FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
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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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@115bf4
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17 years |
FrederikHeber |
ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
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@c75363
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17 years |
FrederikHeber |
HUGE REWRITE to allow for adaptive increase of the bond order, first …
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@bd8439
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17 years |
FrederikHeber |
main(): thrown out unused stringstreams prefix and line
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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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