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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Last change
on this file since ba9f5b was ba9f5b, checked in by Frederik Heber <heber@…>, 14 years ago |
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Merge branch 'TestSHBranch' of ../espack into stable
Conflicts:
AUTHORS
COPYING
Makefile.am
README
configure.ac
./test_sh.all was not in molecuilder subdirectory. Hence, i introduced it by hand again, cherry-picking commits from the ESPACK repo.
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set to
100644
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| [ba9f5b] | 1 | <<<<<<< HEAD
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| [14de469] | 2 | # Project: Molecuilder
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| 3 | #
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| 4 | # heber@ins.uni-bonn.de
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| 5 |
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| 6 | Molecuilder
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| 7 |
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| 8 | ... is a tool that started as a mean to edit pcp configuration files (adding/remvoing groups of atoms, measuring bond lengths and so forth) and has grown into the many-body fragmentation test base of a new method coined BOSSANOVA (Bond Order diSSection in an ANOVA (ANalysis Of VAriance) -like fashion). It spills out configuration files for each fragment and includes joining and analyzing programs, to put together the partial energies and forces of each fragment to the total energy and forces. It allows for a complete Born-Oppenheimer molecular dynamics run.
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| [ba9f5b] | 9 | =======
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| [c88cde] | 10 | # Project: ParallelCarParrinello
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| 11 | # Jan Hamaekers
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| 12 | # Frederik Heber
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| 13 | # 2005
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| 14 | #
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| 15 | # File: README
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| 16 |
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| 17 | Electronic Structure PACKage
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| 18 |
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| 19 | Is a collection of mathematical-physical programs to calculate via various ab-initio methods
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| 20 | such as density functional theory or Hartree-Fock electronic(-magnetic) properties including
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| 21 | the molecular (Car&Parrinello) dynamics of a many electron system. Especially, the linear
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| 22 | response of the system to a external magnetic field in a perturbation approach in terms of
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| 23 | susceptibility and chemical shielding is implemented via the Density Functional Perturbation
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| 24 | Theory. It was developed mainly by Jan Hamaekers (pcp) with additional code by Frederik Heber
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| 25 | (dfpt part in pcp) and also Ralf Wildenhuis (Gauss) at the Institute for Numerical Simulation
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| 26 | at the University of Bonn[1].
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| 27 |
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| 28 |
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| [ba9f5b] | 29 | >>>>>>> FETCH_HEAD
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| [14de469] | 30 |
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| 31 | INSTALLATION NOTES
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| 32 | ==================
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| 33 |
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| [ba9f5b] | 34 | <<<<<<< HEAD
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| [14de469] | 35 | The following packages are needed
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| 36 | * GCC or alike
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| 37 | * GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
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| [01a547d] | 38 | * Boost 1.4 or newer
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| [ba9f5b] | 39 | =======
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| [c88cde] | 40 | In general gcc or alike is needed to compile the sources, for more specific demands see the README files in the sub directory of each package part.
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| 41 |
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| 42 | LINKS
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| 43 | =====
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| 44 | [1] http://www.ins.uni-bonn.de/
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| [ba9f5b] | 45 | >>>>>>> FETCH_HEAD
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