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Merge pull request #320 from naik-aakash/update_doc
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fix outdated cli tutorial code snippets
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JaGeo committed Jul 31, 2024
2 parents 1581889 + 21bcd44 commit 64d35d9
Showing 1 changed file with 10 additions and 13 deletions.
23 changes: 10 additions & 13 deletions docs/tutorial/commandlineinterface.rst
Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@ Simultaneously, ``lobsterin.lobsterpy`` files are created that are necessary for

You can also change the names of output files and path where they are saved using following optional tags:

``lobsterpy create-inputs --incar-out <path/to/incar>/INCAR --lobsterin-out <path/to/lobsterin>/lobsterin``
``lobsterpy create-inputs --file-incar-out <path/to/incar>/INCAR --file-lobsterin <path/to/lobsterin>/lobsterin``


For example if ``Cd`` element has two basis sets ``4d 5s`` ``4d 5s 5p``, thus following files are created:
Expand Down Expand Up @@ -113,10 +113,7 @@ Lobster job submission script
Analyze the lobster outputs with automation
-------------------------------------------

.. code:: python
import os
os.chdir('Basis_0/') # Navigate to directory containing the files of lobster runs
Navigate to directory containing the files of lobster run and then one can use following commands:

1. Automatic analysis and plotting of COHPs/ICOHPs
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Expand All @@ -125,7 +122,7 @@ Analyze the lobster outputs with automation

.. code:: bash
lobsterpy description --json description.json
lobsterpy description --file-json description.json
.. code:: bash
Expand Down Expand Up @@ -182,15 +179,15 @@ Following is the json file produced.
}
- ``lobsterpy calc-description --potcar-symbols "Na_pv Cl" --bvacomp --doscomp`` command will automatically analyze your lobster calculation quality.
- ``lobsterpy description-quality --potcar-symbols "Na_pv Cl" --bvacomp --doscomp`` command will automatically analyze your lobster calculation quality.

.. note::
The LOBSTER calculation directory need to have POTCAR, POSCAR, LOBSTER calculation input and output files to run the **lobsterpy calc-description** command successfully.
If POTCAR is not available then you need to supply **--potcar-symbols** along with the command. Other optional files are vasprun.xml if **--doscomp** is switched on.

.. code:: bash
lobsterpy calc-description --potcar-symbols "Na_pv Cl" --bvacomp --doscomp --calcqualityjson calc_quality_description.json
lobsterpy description-quality --potcar-symbols "Na_pv Cl" --bvacomp --doscomp --file-calc-quality-json calc_quality_description.json
.. code:: bash
Expand Down Expand Up @@ -269,7 +266,7 @@ You can plot COHPs/COBIs/COOPs from the command line.

.. code:: bash
lobsterpy plot-icohps-distances
lobsterpy plot-icohp-distance
.. image:: tutorial_assets/ICOHPs_distance_example.png

Expand All @@ -290,23 +287,23 @@ either of these commands:
.. code:: bash
lobsterpy calc-description -help
lobsterpy create-inputs --help
.. code:: bash
lobsterpy create-inputs --help
lobsterpy description --help
.. code:: bash
lobsterpy description --help
lobsterpy description-quality --help
.. code:: bash
lobsterpy plot-dos --help
.. code:: bash
lobsterpy plot-icohps-distances --help
lobsterpy plot-icohp-distance --help
.. code:: bash
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