lobsterpy 0.1.0

Package for autmatic bonding analysis with Lobster/VASP

LobsterPy

This is a package that enables automatic plotting of Lobster outputs. You can download Lobster on https://www.cohp.de. Currently, only VASP/Lobster computations are supported.

Installation

You can pip install the package by writing pip install -e . in the main package. It will then use setup.py to install the package. One requirement of this package is pymatgen.

Basic usage

• Automatic analysis and plotting of COHPs:

  You can use lobsterpy description for an automated analysis of COHPs for relevant cation-anion bonds or lobsterpy automatic-plot to plot the results automatically. It will evaluate all COHPs with ICOHP values down to 10% of the strongest ICOHP. You can enforce an analysis of all bonds by using lobsterpy automatic-plot --allbonds . Currently, the computed Mulliken charges will be used to determine cations and anions. If no CHARGE.lobster is available, the algorithm will fall back to the BondValence analysis from pymatgen.

  It is also possible to start this automatic analysis from Python script. See "examples" for scripts.

• Command line plotter:

  We included options to plot COHPs/COBIs/COOPs from the command line. lobsterpy plot 1 2 will plot COHPs of the first and second bond from COHPCAR.lobster. It is possible to sum or integrate the COHPs as well (--summed, --integrated). You can switch to COBIs or COOPs by using --cobis or --coops, respectively.

• Further help?

  You can get further information by using lobsterpy --help and also by typing lobsterpy description --help, lobsterpy automatic-plot --help, lobsterpy plot --help

License

Lobsterpy is released under a BSD 3-Clause "New" or "Revised" License.

How to cite?

A citation for lobsterpy will follow at a later stage. For now, please cite pymatgen, Lobster, and ChemEnv correctly.

Future plans:

• Include automatic plotting for COBIs/COOPs
• Include orbitals into automatic plotting
• Include more documentation