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 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.It is also possible to start this automatic analysis from Python script. See "examples" for scripts.
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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. -
Further help?
You can get further information by using
lobsterpy --help
and also by typinglobsterpy description --help
,lobsterpy automatic-plot --help
,lobsterpy plot --help
Lobsterpy is released under a BSD 3-Clause "New" or "Revised" License.
A citation for lobsterpy will follow at a later stage. For now, please cite pymatgen, Lobster, and ChemEnv correctly.
- Include automatic plotting for COBIs/COOPs
- Include orbitals into automatic plotting
- Include more documentation
- Include lobsterin generation
- Contributions and suggestions for features are also welcome. Please write an Issue to describe your potential contribution or feature request.