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JaGeo authored Aug 13, 2023
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Expand Up @@ -24,17 +24,17 @@ You can also pip install the package in development mode by writing ``pip instal


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. 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.

An interactive plot is available via ``lobsterpy automatic-plot-ia``.

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

An interactive plot is available via ``lobsterpy automatic-plot-ia``.

* **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.
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