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d8a98c4
add tests for icohp-distance plotter
naik-aakash Jan 1, 2025
45f27fc
add option in cli to get colored icohpdistance plots
naik-aakash Jan 1, 2025
9a0be19
attempt to disable deprecation warnings (temporary change)
naik-aakash Jan 1, 2025
125afdc
revert disable deprecation warnings in pyproject.toml
naik-aakash Jan 1, 2025
f7c151b
add bwdf plotting to cli
naik-aakash Jan 4, 2025
c5de7f8
minor cleanup
naik-aakash Jan 4, 2025
549f6ea
minor cleanup
naik-aakash Jan 4, 2025
d11a457
add save plot option for bwdf cli and cleanup
naik-aakash Jan 5, 2025
f81237e
add cli tests for bwdf plots
naik-aakash Jan 5, 2025
404461b
fix plot saving filename
naik-aakash Jan 5, 2025
8a92a30
add more BWDF plot tests
naik-aakash Jan 5, 2025
10da3e4
add cli docs
naik-aakash Jan 5, 2025
235b0ed
update tutorials
naik-aakash Jan 5, 2025
6b95906
add option to save plot data as jsons from automatic analysis
naik-aakash Jan 5, 2025
d64cbba
add tests for save plot json
naik-aakash Jan 5, 2025
871d732
fix description in docs
naik-aakash Jan 5, 2025
738297b
Merge branch 'JaGeo:main' into cli_updates
naik-aakash Jan 6, 2025
cfcb421
correct doc-string cli help for binwidth
naik-aakash Jan 6, 2025
89d1edf
update cli help
naik-aakash Jan 7, 2025
8916b07
Merge branch 'JaGeo:main' into cli_updates
naik-aakash Jan 7, 2025
bde84cf
address tutorial review
naik-aakash Jan 10, 2025
831ea6e
update default maxlen arg in cli
naik-aakash Jan 10, 2025
8863d3e
update cli ref test data
naik-aakash Jan 10, 2025
5b8b4b4
minor change in bwdf cli tests
naik-aakash Jan 10, 2025
0a8441e
split bwdf plotter to seperate class and update cli accordingly
naik-aakash Jan 10, 2025
a31a62c
rename vairable
naik-aakash Jan 10, 2025
14e23cf
update tutorial
naik-aakash Jan 10, 2025
7052ec1
fix tutorial
naik-aakash Jan 10, 2025
e4a2b50
add BWDFPlotter test
naik-aakash Jan 10, 2025
355ff1d
address doc-string comments
naik-aakash Jan 10, 2025
daae985
remove redundant Path usage (address review comment)
naik-aakash Jan 13, 2025
24e7190
Replace os with Path
naik-aakash Jan 13, 2025
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1 change: 1 addition & 0 deletions docs/reference/cli.rst
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,7 @@ CLI Reference
cli_subcommands/descriptionquality
cli_subcommands/plotauto
cli_subcommands/plotautoia
cli_subcommands/plotbwdf
cli_subcommands/plotdos
cli_subcommands/ploticohpdistance
cli_subcommands/plot
15 changes: 15 additions & 0 deletions docs/reference/cli_subcommands/plotbwdf.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
plot-bwdf
==========

Plot BWDFs using ICOHPs or ICOOPs or ICOBIs with respect to bond lengths.

.. hint:: Aliases available

- plotbwdf

.. argparse::
:module: lobsterpy.cli
:func: get_parser
:prog: lobsterpy
:path: plot-bwdf

12 changes: 12 additions & 0 deletions docs/tutorial/commandlineinterface.rst
Original file line number Diff line number Diff line change
Expand Up @@ -270,6 +270,14 @@ You can plot COHPs/COBIs/COOPs from the command line.

.. image:: tutorial_assets/ICOHPs_distance_example.png

- ``lobsterpy plot-bwdf`` will plot Bond Weighted Distribution function (BWDF) using ICOHPs, ICOOPs or ICOBIs as weights against bond lengths. Example output plot is shown below. For more details on BWDFs check the orignal publication : `https://doi.org/10.1002/anie.201404223 <https://doi.org/10.1002/anie.201404223>`_

.. code:: bash

lobsterpy plot-bwdf

.. image:: tutorial_assets/example_bwdf.png

5. Additional Options
~~~~~~~~~~~~~~~~~~~~~

Expand Down Expand Up @@ -297,6 +305,10 @@ either of these commands:

lobsterpy description-quality --help

.. code:: bash

lobsterpy plot-bwdf --help

.. code:: bash

lobsterpy plot-dos --help
Expand Down
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