genice2-mdanalysis 0.6.2

A GenIce format plugin to make a Universe of MDAnalysis.

genice2-mdanalysis

A GenIce2 format plugin to make a Universe of MDAnalysis.

version 0.6.2

Requirements

• GenIce2>=2.1b0

The newest MDAnalysis is not available at PyPI. Follow the instructions below to install it.

% git clone https://github.com/MDAnalysis/MDAnalysis.git
% cd MDAnalysis/package; ./setup.py install

GenIce 2.1 is required. Follow the instruction below to install it.

% pip install git+https://github.com/vitroid/GenIce@universe

Installation from PyPI

% pip install genice2-mdanalysis

Manual Installation

System-wide installation

% make install

Private installation

Copy the files in genice2_mdanalysis/formats/ into your local formats/ folder.

Usage

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 [file types supported by MDAnalysis](https://docs.mdanalysis.org/stable/documentation_pages/coordinates/init.html) 
              are available. 
              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