Standalone scripts to handle file conversions and other utlities.
$ lmp2pos <lmp_file/POSCAR> <POSCAR/lmp_file>
[DEFAULT OUTPUT] lmp_pos, POSCAR
$ lmp2con <lmp_file/file.con> <file.con/lmp_file>
[DEFAULT OUTPUT] lmps_pos, pos.con
$ soc2pos <crystal/POSCAR> <POSCAR/crystal>
[DEFAULT OUTPUT] crystal, POSCAR
Splits XDATCAR files at given segments and outputs POSCAR.trj or multiple POSCARS
$ splitxdat --help
Adds water molecules to outside of structure and saves structure in VASP format.
$ water-solvate --help
Inputs and outputs .con
files with a cutoff distance
Takes a POSCAR
, .con
, or XDATCAR
with options and calculates the radial-distribution function with a spline fit.
Outputs pdf.dat
with raw data and interprdf.dat
containing the spline fit.
$ pdf-make --help
Plots pdf.dat
and interprdf.dat
in gnuplot.
Outputs pdf.eps
$ pdf-plot
Plots up to 20 interprdf-i.dat
in gnuplot.
Outputs pdf.eps
$ pdf-multiplot
Calculates number of neighbors, min/max/avg bond distance, and variance with option.
Writes to screen and to bonds/dat
.
$ pdfstats --help
Determines nearest neighbors for given file and write to screen.
$ neighbors <filename>
.con
VASP (POSCAR and XDATCAR)
lammps (position and dump files)
xyz
bopfox
socorro
$ xyz <filename>