source: README@ 440ac3

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 440ac3 was d2596b, checked in by Frederik Heber <heber@…>, 13 years ago

Added XmlParser for parsing configurations for ScaFaCoS generic test code.

  • XML is parsed via pugixml which is placed in subfolder pugixml in src/Parser.
  • NOTE: pugixml does not import/export double with high enough precision. Hence, we always obtain strings and convert them ourselves.
  • also added unit test on the new parser.
  • NOTE: Unit test is failing as charges are not yet written correctly, hence marked as XFAIL.
  • Property mode set to 100644
File size: 937 bytes
Line 
1# Project: MoleCuilder
2#
3# heber@ins.uni-bonn.de
4
5 MoleCuilder
6
7... is a tool that started as a mean to edit pcp configuration files (adding/
8removing groups of atoms, measuring bond lengths and so forth), grew forth into
9a many-body fragmentation test base of a new method coined BOSSANOVA (Bond
10Order diSSection in an ANOVA (ANalysis Of VAriance) - like fashion). It spilled
11out configuration files for each fragment and included joining and analyzing
12programs, to put together the partial energies and forces of each fragment to
13the total energy and forces. Since then it has evolved into a complete toolbox
14for creating molecular systems and worlds.
15
16
17INSTALLATION NOTES
18==================
19
20The following packages are needed
21* GCC or alike
22* GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
23* Boost 1.4 or newer
24* PugiXML (is provided in src/Parser/pugixml)
25
26LINKS
27=====
28[1] http://www.ins.uni-bonn.de/
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