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
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Size
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Rev |
Age
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Author
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Last Change |
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build-aux
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bf4b9f
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14 years
|
FrederikHeber |
Moved LinearAlgebra from folder src/ into distinct sub-package.
- …
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doc
|
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ec188c
|
13 years
|
FrederikHeber |
Fixed Doxygen usage.
- using now functions from ac_doxygen.m4, added …
|
|
LinearAlgebra
|
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ec188c
|
13 years
|
FrederikHeber |
Fixed Doxygen usage.
- using now functions from ac_doxygen.m4, added …
|
|
m4
|
|
ec188c
|
13 years
|
FrederikHeber |
Fixed Doxygen usage.
- using now functions from ac_doxygen.m4, added …
|
|
src
|
|
632a52
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13 years
|
FrederikHeber |
FIX: boost::filesystem 1.47 changed output of extension(), stem(), and …
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tests
|
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a08d660
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13 years
|
FrederikHeber |
Fixed wrong version numbers in headers of testsuites.
|
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.gitignore
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278 bytes
|
37b2f91
|
14 years
|
FrederikHeber |
Added doc/html to gitignore.
|
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AUTHORS
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204 bytes
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9cd807
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14 years
|
FrederikHeber |
FIX: Other authors were missing again in AUTHORS (thx Ralf!).
- …
|
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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:
…
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checkcommits.sh
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4.4 KB
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dcc228
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14 years
|
FrederikHeber |
Added script to check all commits in a given range externally.
- i.e. …
|
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configure.ac
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7.6 KB
|
ec188c
|
13 years
|
FrederikHeber |
Fixed Doxygen usage.
- using now functions from ac_doxygen.m4, added …
|
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COPYING
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17.6 KB
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8e463e
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14 years
|
FrederikHeber |
FIX: COPYING AND README still had conflict markers (thx Ralf!).
|
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INSTALL
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15.2 KB
|
013a1f1
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14 years
|
FrederikHeber |
config/*, INSTALL and COPYING have not been present in the repo.
|
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libmolecuilder_config.h.in
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0 bytes
|
861874
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14 years
|
FrederikHeber |
libMolecuilderAction is now a shared lib via libtool.
This is all …
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LinearAlgebra-debug.pc.in
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366 bytes
|
06aedc
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14 years
|
FrederikHeber |
libMolecuilderLinearAlgebra is now a self-contained library fit for …
|
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Makefile.am
|
441 bytes
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ec188c
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13 years
|
FrederikHeber |
Fixed Doxygen usage.
- using now functions from ac_doxygen.m4, added …
|
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MoleCuilder.pc.in
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424 bytes
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acbe1b
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14 years
|
FrederikHeber |
All libraries don't have version in name anymore.
- we used gained …
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NEWS
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0 bytes
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c88cde
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17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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README
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891 bytes
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8e463e
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14 years
|
FrederikHeber |
FIX: COPYING AND README still had conflict markers (thx Ralf!).
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test_all.sh
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4.6 KB
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490038
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14 years
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FrederikHeber |
added --with-valgrind switch to configure script.
- if given, we use …
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TestRunnerClient.cpp
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11.8 KB
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88b400
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14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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TestRunnerClient.h
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4.1 KB
|
861874
|
14 years
|
FrederikHeber |
libMolecuilderAction is now a shared lib via libtool.
This is all …
|
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