source: README@ a844d8

Candidate_v1.6.1
Last change on this file since a844d8 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
RevLine 
[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/
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.
[c88cde]15
[14de469]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)
[01a547d]23* Boost 1.4 or newer
[d2596b]24* PugiXML (is provided in src/Parser/pugixml)
[c88cde]25
26LINKS
27=====
28[1] http://www.ins.uni-bonn.de/
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