Package for autmatic bonding analysis with Lobster/VASP
This is a package that enables automatic plotting of Lobster outputs. You can download Lobster on http://www.cohp.de. Currently, only VASP/Lobster computations are supported.
You can now use
pip install lobsterpy to install it.
You can also pip install the package in development mode by writing
pip install -e .. It will then use setup.py to install the package. One requirement of this package is pymatgen.
Automatic analysis and plotting of COHPs:
You can use
lobsterpy descriptionfor an automated analysis of COHPs for relevant cation-anion bonds or
lobsterpy automatic-plotto 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.lobsteris available, the algorithm will fall back to the BondValence analysis from pymatgen. Please be aware that LobsterPy can only analyze bonds that have been included in the initial Lobster computation. Thus, please use the cohpgenerator within Lobster.
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 2will plot COHPs of the first and second bond from
COHPCAR.lobster. It is possible to sum or integrate the COHPs as well (
--integrated). You can switch to COBIs or COOPs by using
Other command line tools:
lobsterpy create-inputswill create standard inputs based on existing POSCAR, POTCAR, INCAR files. It will allow to test for different basis sets that are available in Lobster. Currently only available for PBE_54 POTCARs.
You can get further information by using
lobsterpy --helpand also by typing
lobsterpy description --help,
lobsterpy automatic-plot --help,
lobsterpy plot --help
Lobsterpy is released under a BSD 3-Clause "New" or "Revised" License.
How to cite?
- Include automatic plotting for COBIs/COOPs
- Include orbitals into automatic plotting
- Contributions and suggestions for features are also welcome. Please write an Issue to describe your potential contribution or feature request.
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Hashes for lobsterpy-0.2.2-py3-none-any.whl