Package for autmatic bonding analysis with Lobster/VASP
Project description
LobsterPy
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.
Installation
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.
Basic usage
-
Automatic analysis and plotting of COHPs:
You can use
lobsterpy description
for an automated analysis of COHPs for relevant cation-anion bonds orlobsterpy 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 usinglobsterpy automatic-plot --allbonds
. Currently, the computed Mulliken charges will be used to determine cations and anions. If noCHARGE.lobster
is 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 2
will plot COHPs of the first and second bond fromCOHPCAR.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. -
Other command line tools:
lobsterpy create-inputs
will 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. -
Further help?
You can get further information by using
lobsterpy --help
and also by typinglobsterpy 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?
Please cite our preprint: https://doi.org/10.26434/chemrxiv-2022-2v424. Please cite pymatgen, Lobster, and ChemEnv correctly as well.
Future plans:
- Include automatic plotting for COBIs/COOPs
- Include orbitals into automatic plotting
Contributions
- Contributions and suggestions for features are also welcome. Please write an Issue to describe your potential contribution or feature request.
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