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add deprecation
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docs/source/user_guide/command_line.rst

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@@ -494,7 +494,7 @@ This will save the Phonopy parameters, including displacements and force constan
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in addition to generating a log file, ``NaCl-phonons-log.yml``, and summary of inputs, ``NaCl-phonons-summary.yml``.
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Additionally, the ``--bands`` option can be added to calculate the band structure
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and save the results to a compressed yaml file, ``NaCl-auto_bands.yml.xz``:
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and save the results to a compressed yaml file, ``NaCl-auto_bands.hdf5``:
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.. code-block:: bash
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@@ -533,7 +533,7 @@ but band paths can also be specified explicitly using the ``--paths`` option to
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janus phonons --struct tests/data/NaCl.cif --arch mace_mp --bands --plot-to-file --paths tests/data/paths.yml
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This will save the results in a compressed yaml file, ``NaCl-bands.yml.xz``, as well as the generated plot, ``NaCl-bands.svg``.
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This will save the results in a compressed yaml file, ``NaCl-bands.hdf5``, as well as the generated plot, ``NaCl-bands.svg``.
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The ``--paths`` file must include:
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tests/test_phonons_cli.py

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@@ -37,7 +37,7 @@ def test_phonons(tmp_path):
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with chdir(tmp_path):
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results_dir = Path("janus_results")
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phonopy_path = results_dir / "NaCl-phonopy.yml"
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bands_path = results_dir / "NaCl-auto_bands.yml.xz"
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bands_path = results_dir / "NaCl-auto_bands.hdf5"
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log_path = results_dir / "NaCl-phonons-log.yml"
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summary_path = results_dir / "NaCl-phonons-summary.yml"
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