Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
AddingActions_SaveParseParticleParameters
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
AtomFragments
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_BoundInBox_CenterInBox_MoleculeActions
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentAction_writes_AtomFragments
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
ImplicitCharges
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
MoreRobust_FragmentAutomation
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
|
Name
|
Size
|
Rev |
Age
|
Author
|
Last Change |
|
../
|
|
analyzer.cpp
|
22.2 KB
|
f05407
|
17 years
|
FrederikHeber |
analyzer has been adapted to the aforementioned change in the calling …
|
|
atom.cpp
|
2.7 KB
|
362b0e
|
17 years
|
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
|
|
bond.cpp
|
3.9 KB
|
fa40b5
|
17 years
|
FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
|
|
boundary.cpp
|
45.4 KB
|
ed060e
|
17 years
|
FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
|
|
boundary.hpp
|
2.5 KB
|
ed060e
|
17 years
|
FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
|
|
builder.cpp
|
60.9 KB
|
85bac0
|
17 years
|
FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
|
|
config.cpp
|
65.2 KB
|
a1fe77
|
17 years
|
FrederikHeber |
Basic implementation of Constrained MD is done, missing testing.
|
|
datacreator.cpp
|
28.3 KB
|
fb9364
|
17 years
|
FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
|
|
datacreator.hpp
|
4.0 KB
|
390248
|
17 years
|
FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
|
|
defs.hpp
|
4.1 KB
|
698b04
|
17 years
|
FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
|
|
element.cpp
|
1.4 KB
|
68cb0f
|
17 years
|
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
|
|
elements.db
|
4.4 KB
|
14de469
|
17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
|
|
graph.cpp
|
266 bytes
|
14de469
|
17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
|
|
Hbondangle.db
|
161 bytes
|
9e5a04d
|
17 years
|
FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
|
|
Hbonddistance.db
|
188 bytes
|
9e5a04d
|
17 years
|
FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
|
|
helpers.cpp
|
5.3 KB
|
8f019c
|
17 years
|
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
helpers.hpp
|
8.2 KB
|
bc84e47
|
17 years
|
FrederikHeber |
cosmetics
|
|
joiner.cpp
|
8.1 KB
|
8f019c
|
17 years
|
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
Makefile.am
|
855 bytes
|
362b0e
|
17 years
|
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
|
|
moleculelist.cpp
|
31.6 KB
|
85bac0
|
17 years
|
FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
|
|
molecules.cpp
|
234.5 KB
|
795a54
|
17 years
|
FrederikHeber |
molecule::MinimiseConstrainedPotential(): Extension of search and …
|
|
molecules.hpp
|
18.0 KB
|
85bac0
|
17 years
|
FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
|
|
orbitals.db
|
442 bytes
|
9e5a04d
|
17 years
|
FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
|
|
parser.cpp
|
32.2 KB
|
8f019c
|
17 years
|
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
parser.hpp
|
3.5 KB
|
8f019c
|
17 years
|
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
periodentafel.cpp
|
9.7 KB
|
82cd9f
|
17 years
|
FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
|
|
periodentafel.hpp
|
2.5 KB
|
82cd9f
|
17 years
|
FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
|
|
stackclass.hpp
|
9.0 KB
|
7f3b9d
|
17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
|
|
valence.db
|
1.5 KB
|
14de469
|
17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
|
|
vector.cpp
|
24.5 KB
|
2985c8
|
17 years
|
FrederikHeber |
BUGFIX: Normalize() would try to normalize a zero vector which ended …
|
|
vector.hpp
|
2.0 KB
|
e9b8bb
|
17 years
|
FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
|
|
verbose.cpp
|
1.7 KB
|
7f3b9d
|
17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
|
-
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