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
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Name
|
Size
|
Rev |
Age
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Author
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Last Change |
|
build-aux
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bf4b9f
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14 years
|
FrederikHeber |
Moved LinearAlgebra from folder src/ into distinct sub-package.
- …
|
|
data
|
|
936a02
|
13 years
|
FrederikHeber |
Creating data dir for bondtables, databases, and molecules.
- Moved …
|
|
doc
|
|
5dfeeb
|
13 years
|
FrederikHeber |
DISTCHECKFIX: Added forgotten Doxyfile to EXTRA_DIST.
|
|
LinearAlgebra
|
|
50c35d
|
13 years
|
FrederikHeber |
Added Line::getRotationMatrix() and …
|
|
m4
|
|
613da6
|
13 years
|
FrederikHeber |
Added check for boost::property_tree to boost.m4.
|
|
src
|
|
311137
|
12 years
|
FrederikHeber |
Changed FragmentController::printDoneJob() -> ::getJobStatus() which …
|
|
tests
|
|
cc5db5
|
12 years
|
FrederikHeber |
Moved all MPQCCommand... to src/Jobs, controller,server,poolworker to …
|
|
utils
|
|
9fd196
|
13 years
|
FrederikHeber |
Added bash_completion file.
- use as . utils/Bash/bash_completion, …
|
|
.gitignore
|
289 bytes
|
df765f
|
13 years
|
FrederikHeber |
gitignore ignores new .autotools of eclipse.
|
|
AUTHORS
|
204 bytes
|
9cd807
|
14 years
|
FrederikHeber |
FIX: Other authors were missing again in AUTHORS (thx Ralf!).
- …
|
|
bootstrap
|
419 bytes
|
bf4b9f
|
14 years
|
FrederikHeber |
Moved LinearAlgebra from folder src/ into distinct sub-package.
- …
|
|
ChangeLog
|
173 bytes
|
6ac7ee
|
16 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
checkcommits.sh
|
4.4 KB
|
dcc228
|
14 years
|
FrederikHeber |
Added script to check all commits in a given range externally.
- i.e. …
|
|
configure.ac
|
9.5 KB
|
d920b9
|
13 years
|
FrederikHeber |
Abstracted FragmentJob and introduced SystemCommandJob which has its …
|
|
COPYING
|
17.6 KB
|
8e463e
|
14 years
|
FrederikHeber |
FIX: COPYING AND README still had conflict markers (thx Ralf!).
|
|
INSTALL
|
15.2 KB
|
013a1f1
|
14 years
|
FrederikHeber |
config/*, INSTALL and COPYING have not been present in the repo.
|
|
libmolecuilder_config.h.in
|
0 bytes
|
861874
|
14 years
|
FrederikHeber |
libMolecuilderAction is now a shared lib via libtool.
This is all …
|
|
LinearAlgebra-debug.pc.in
|
366 bytes
|
06aedc
|
14 years
|
FrederikHeber |
libMolecuilderLinearAlgebra is now a self-contained library fit for …
|
|
Makefile.am
|
512 bytes
|
cc5db5
|
12 years
|
FrederikHeber |
Moved all MPQCCommand... to src/Jobs, controller,server,poolworker to …
|
|
MoleCuilder.pc.in
|
424 bytes
|
acbe1b
|
14 years
|
FrederikHeber |
All libraries don't have version in name anymore.
- we used gained …
|
|
NEWS
|
0 bytes
|
c88cde
|
17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
|
|
README
|
937 bytes
|
d2596b
|
13 years
|
FrederikHeber |
Added XmlParser for parsing configurations for ScaFaCoS generic test …
|
|
test_all.sh
|
4.6 KB
|
490038
|
14 years
|
FrederikHeber |
added --with-valgrind switch to configure script.
- if given, we use …
|
|
TestRunnerClient.cpp
|
11.8 KB
|
88b400
|
14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
|
|
TestRunnerClient.h
|
4.1 KB
|
861874
|
14 years
|
FrederikHeber |
libMolecuilderAction is now a shared lib via libtool.
This is all …
|
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