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votca
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ctp
charge transport module
https://gitlab.mpcdf.mpg.de/votca/votca
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Travis now with Release build
#86
JensWehner
closed
7 years ago
0
question about "trim" option in idft
#85
m-yoneya
closed
8 years ago
12
Fixing travis
#84
junghans
closed
8 years ago
1
ctp_map using defective topology file
#83
ghost
closed
8 years ago
0
DOS type .xyz file cannot processed by Md2QmEngine.cc
#82
ghost
closed
6 years ago
2
mappling multiple frames at once
#81
ghost
closed
8 years ago
1
Merge jens' branch into master
#80
junghans
closed
8 years ago
2
fixed another gcc warning
#79
junghans
closed
8 years ago
0
Partly fixed travis build
#78
junghans
closed
9 years ago
4
merge in master
#77
junghans
closed
9 years ago
3
[DFTENGINE] Efficiency improvement to density evaluation
#76
GoogleCodeExporter
closed
9 years ago
0
[DFTENGINE] Initial guess density
#75
GoogleCodeExporter
closed
6 years ago
0
[DFTENGINE] GGA functional support
#74
GoogleCodeExporter
closed
9 years ago
0
[DFTENGINE] Self-consistent electronic cycle via DIIS
#73
GoogleCodeExporter
closed
7 years ago
1
[DFTENGINE] Pruning of numerical integration grids
#72
GoogleCodeExporter
closed
9 years ago
2
ctp_map, topol reader, lexical cast error
#71
GoogleCodeExporter
closed
6 years ago
1
wrap orbitals io into try .. catch
#70
GoogleCodeExporter
opened
9 years ago
0
extra tabs in the jobcalculator input
#69
GoogleCodeExporter
closed
9 years ago
1
TURBOMOLE log check
#68
GoogleCodeExporter
closed
9 years ago
1
gsl prod wrapper for prod(A, trans(B) )
#67
GoogleCodeExporter
closed
9 years ago
1
manual: thole modle
#66
GoogleCodeExporter
closed
9 years ago
1
dcv2t tutorial
#65
GoogleCodeExporter
closed
8 years ago
0
longer description of programs and calculators
#64
GoogleCodeExporter
closed
8 years ago
0
manual: dft methods
#63
GoogleCodeExporter
closed
9 years ago
1
udate tutorial
#62
GoogleCodeExporter
closed
8 years ago
0
Numerical gradients?
#61
GoogleCodeExporter
closed
9 years ago
1
Integrate tool for ESP fitting
#60
GoogleCodeExporter
closed
9 years ago
2
ATLAS/MKL bindings
#59
GoogleCodeExporter
closed
9 years ago
1
qmpackages do not cleanup after themselves
#58
GoogleCodeExporter
closed
9 years ago
1
ridft is killed when executed from idft
#57
GoogleCodeExporter
closed
9 years ago
1
remove friends from the orbitals object
#56
GoogleCodeExporter
opened
9 years ago
0
XYZ format issue
#55
GoogleCodeExporter
closed
9 years ago
1
temp dir for TURBOMOLE
#54
GoogleCodeExporter
closed
9 years ago
1
error parsing command line: unrecognised option '%canonical_option%'
#53
GoogleCodeExporter
closed
9 years ago
1
GW wrapper
#52
GoogleCodeExporter
closed
9 years ago
3
ONIOM integration
#51
GoogleCodeExporter
closed
6 years ago
0
Serialization of the state object (KMC)
#50
GoogleCodeExporter
opened
9 years ago
0
carrier factory in KMC
#49
GoogleCodeExporter
closed
6 years ago
0
Grid search for neghbourlist
#48
GoogleCodeExporter
opened
9 years ago
0
GDMA wrapper or integration
#47
GoogleCodeExporter
closed
8 years ago
0
potential memory leaks in idf, edf, potentially diode
#46
GoogleCodeExporter
closed
9 years ago
1
qmmm with static charges as a surrounding
#45
GoogleCodeExporter
closed
9 years ago
1
Orbital's guess for the Turbomole wrapper
#44
GoogleCodeExporter
closed
9 years ago
1
QMWrapper
#43
GoogleCodeExporter
closed
9 years ago
1
ctp_run help system
#42
GoogleCodeExporter
closed
9 years ago
1
getAttribute; has Attribute
#41
GoogleCodeExporter
closed
9 years ago
1
ecoulomb calculator
#40
GoogleCodeExporter
closed
9 years ago
2
neighborlist calculator
#39
GoogleCodeExporter
closed
9 years ago
5
density calculator
#38
GoogleCodeExporter
closed
7 years ago
0
ctp_run and kmc_run must be adapted to attributes in the XML files
#37
GoogleCodeExporter
closed
9 years ago
1
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