A GenIce format plugin to make a Universe of MDAnalysis.
Project description
genice2-mdanalysis
A format plugin for GenIce2 to make a Universe of MDAnalysis.
version 0.7
Requirements
- python^3.9
- GenIce2^2.2.5.2
- MDAnalysis*
Installation from PyPI
% pip install genice2-mdanalysis
Usage
Write the ice structure in various file formats with the help of MDAnalysis.
Usage:
% genice 1c -f mdanalysis > 1c.pickle
% genice 1c -f mdanalysis[1c.gro]
% genice 1c -f mdanalysis[1c.xtc]
Options:
filename The file name to be written. The file type is specified by the
suffix. All the supported file types are listed in the
[MDAnalysis web page](https://docs.mdanalysis.org/stable/documentation_pages/coordinates/init.html#supported-coordinate-formats).
If the file name is not specified, the Universe instance of
MDAnalysis is written to the stdout in the python pickle
format.
Test in place
% make test
Project details
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