Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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Last change
on this file since 4c6f0d was d2596b, checked in by Frederik Heber <heber@…>, 14 years ago |
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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.
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-
Property mode
set to
100644
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File size:
937 bytes
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| [8e463e] | 1 | # Project: MoleCuilder
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| [14de469] | 2 | #
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| 3 | # heber@ins.uni-bonn.de
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| 4 |
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| [8e463e] | 5 | MoleCuilder
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| [c88cde] | 6 |
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| [8e463e] | 7 | ... is a tool that started as a mean to edit pcp configuration files (adding/
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| 8 | removing groups of atoms, measuring bond lengths and so forth), grew forth into
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| 9 | a many-body fragmentation test base of a new method coined BOSSANOVA (Bond
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| 10 | Order diSSection in an ANOVA (ANalysis Of VAriance) - like fashion). It spilled
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| 11 | out configuration files for each fragment and included joining and analyzing
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| 12 | programs, to put together the partial energies and forces of each fragment to
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| 13 | the total energy and forces. Since then it has evolved into a complete toolbox
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| 14 | for creating molecular systems and worlds.
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| [c88cde] | 15 |
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| [14de469] | 16 |
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| 17 | INSTALLATION NOTES
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| 18 | ==================
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| 19 |
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| 20 | The following packages are needed
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| 21 | * GCC or alike
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| 22 | * GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
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| [01a547d] | 23 | * Boost 1.4 or newer
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| [d2596b] | 24 | * PugiXML (is provided in src/Parser/pugixml)
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| [c88cde] | 25 |
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| 26 | LINKS
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| 27 | =====
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| 28 | [1] http://www.ins.uni-bonn.de/
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