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Lattice data file generator for use with LAMMPS
Pascal Mathematica
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doc
.gitignore
Elements.nb
README.md
analysis.lpi
analysis.lpr
analysis_OIM.pas
dumputl.lpi
dumputl.lpr
elements.tsv
mklattice.lpi
mklattice.lpr
presets.ini
uAtomList.pas
uAtomTypes.pas
uGZipStream.pas
uGetOpt.pas
uLammpsFile.pas
uLattice.pas
uLinAlg.pas
uSScanf.pas
uStrInput.pas
uTimer.pas

README.md

General

Collection of tools to pre- and postprocess LAMMPS simulation input and output files.

Built with FreePascal 2.7, may or may not compile with Delphi or other FPC versions.

mklattice

Lattice data file generator.

Can be used to generate files to be imported using read_data according to a specified lattice and composition. Purpose-built for working with simple lattices (sc,bcc,fcc) and B2 and DO3 phases of FeAl, but can be extended to other crystal structures. Atom types vacancies and anti-sites are configured as needed.

dumputl

Utility to split large LAMMPS dump files into handier parts, optionally compressing them using gzip (.gz).

Can be used to create the single-frame file series that A. Stukowski's CrystalAnalysis-Tool requires or to extract subranges from large dump files. Frame offsets are stored in a .idx Mapfile associated with the input file to speed up any call after the first initial scan.

File name formatting uses normal Pascal format strings.

analysis

Analyse a LAMMPS Dump File. Implemented algorithm:

  • Compute Orientation Imaging Maps See doc/oim_alg.pdf for a description of the algorithm.

Takes one file as last argument, the LAMMPS Dump File (may be .gz), and saves as the same name with the algorithm prepended to the file extension. If the input file was compressed, the output file will be as well.

License

Copyright (c) 2014-15, Sebastian Hütter (sebastian.huetter@st.ovgu.de)
All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:

* Redistributions of source code must retain the above copyright notice, this
  list of conditions and the following disclaimer.

* Redistributions in binary form must reproduce the above copyright notice,
  this list of conditions and the following disclaimer in the documentation
  and/or other materials provided with the distribution.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
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SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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