Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
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
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
stable
|
Last change
on this file since 987145 was d2596b, checked in by Frederik Heber <heber@…>, 14 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
|
| Rev | Line | |
|---|
| [8e463e] | 1 | # Project: MoleCuilder
|
|---|
| [14de469] | 2 | #
|
|---|
| 3 | # heber@ins.uni-bonn.de
|
|---|
| 4 |
|
|---|
| [8e463e] | 5 | MoleCuilder
|
|---|
| [c88cde] | 6 |
|
|---|
| [8e463e] | 7 | ... is a tool that started as a mean to edit pcp configuration files (adding/
|
|---|
| 8 | removing groups of atoms, measuring bond lengths and so forth), grew forth into
|
|---|
| 9 | a many-body fragmentation test base of a new method coined BOSSANOVA (Bond
|
|---|
| 10 | Order diSSection in an ANOVA (ANalysis Of VAriance) - like fashion). It spilled
|
|---|
| 11 | out configuration files for each fragment and included joining and analyzing
|
|---|
| 12 | programs, to put together the partial energies and forces of each fragment to
|
|---|
| 13 | the total energy and forces. Since then it has evolved into a complete toolbox
|
|---|
| 14 | for creating molecular systems and worlds.
|
|---|
| [c88cde] | 15 |
|
|---|
| [14de469] | 16 |
|
|---|
| 17 | INSTALLATION NOTES
|
|---|
| 18 | ==================
|
|---|
| 19 |
|
|---|
| 20 | The following packages are needed
|
|---|
| 21 | * GCC or alike
|
|---|
| 22 | * GSL (GNU Scientific Library, available at http://www.gnu.org/software/gsl)
|
|---|
| [01a547d] | 23 | * Boost 1.4 or newer
|
|---|
| [d2596b] | 24 | * PugiXML (is provided in src/Parser/pugixml)
|
|---|
| [c88cde] | 25 |
|
|---|
| 26 | LINKS
|
|---|
| 27 | =====
|
|---|
| 28 | [1] http://www.ins.uni-bonn.de/
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
