Changeset ba9f5b for README


Ignore:
Timestamp:
Jul 7, 2010, 5:29:41 PM (14 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
8e463e, be97a8
Parents:
ed6dd8 (diff), b21cb9 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
git-author:
Frederik Heber <heber@…> (07/07/10 17:27:39)
git-committer:
Frederik Heber <heber@…> (07/07/10 17:29:41)
Message:

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.

File:
1 edited

Legend:

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  • README

    red6dd8 rba9f5b  
     1<<<<<<< HEAD
    12# Project: Molecuilder
    23#
    … …  
    67
    78... 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.
     9=======
     10# Project: ParallelCarParrinello
     11# Jan Hamaekers
     12# Frederik Heber
     13# 2005
     14#
     15# File: README
     16
     17        Electronic Structure PACKage
     18
     19Is a collection of mathematical-physical programs to calculate via various ab-initio methods
     20such as density functional theory or Hartree-Fock electronic(-magnetic) properties including
     21the molecular (Car&Parrinello) dynamics of a many electron system. Especially, the linear
     22response of the system to a external magnetic field in a perturbation approach in terms of
     23susceptibility and chemical shielding is implemented via the Density Functional Perturbation
     24Theory. It was developed mainly by Jan Hamaekers (pcp) with additional code by Frederik Heber
     25(dfpt part in pcp) and also Ralf Wildenhuis (Gauss) at the Institute for Numerical Simulation
     26at the University of Bonn[1].
     27
     28
     29>>>>>>> FETCH_HEAD
    830
    931INSTALLATION NOTES
    1032==================
    1133
     34<<<<<<< HEAD
    1235The following packages are needed
    1336* GCC or alike
    1437* GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
    1538* Boost 1.4 or newer
     39=======
     40In 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.
     41
     42LINKS
     43=====
     44[1] http://www.ins.uni-bonn.de/
     45>>>>>>> FETCH_HEAD
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