mirror of https://github.com/abinit/abipy.git
60 lines
1.8 KiB
ReStructuredText
60 lines
1.8 KiB
ReStructuredText
.. _abistruct.py:
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^^^^^^^^^^^^^^^^
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``abistruct.py``
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^^^^^^^^^^^^^^^^
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This script reads a |Structure| object from file and performs predefined operations
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depending on the ``COMMAND`` and the ``options`` specified on the command line.
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The syntax of the command is::
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abistruct.py COMMAND FILE [options]
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where ``FILE`` is any file from which AbiPy can extract a Structure object (this includes
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the majority of the nectdf output files, Abinit input and output files in text format
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as well as other formats supported by pymatgen_ e.g. CIF_ files, POSCAR_ etc.
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The documentation for a given ``COMMAND`` is accessible with::
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abistruct.py command --help
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Use e.g.::
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$ abistruct.py spglib --help
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to get the list of options supported by the spglib_ COMMAND.
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The ``convert`` command is quite useful if you need to convert the crystalline structure
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from one format to another one.
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For example, one can read a CIF_ file and print the corresponding Abinit variables with::
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$ abistruct.py convert si.cif
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.. note::
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The script can fetch data from the materials project database and
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the COD_ database http://www.crystallography.net/cod`_
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To access the materials project database, please register on
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<https://www.materialsproject.org> to get your personal access token.
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Then create a `.pymrc.yaml` configuration file inside your $HOME and add your token with the line::
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PMG_MAPI_KEY: your_token_goes_here
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It is possible to analyze the structure object either a jupyter_ notebook with e.g.::
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abistruct.py jupter si.cif
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or directly inside the ipython_ shell with::
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abistruct.py notebook si.cif
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Several other options are available. To get the full list, use
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.. command-output:: abistruct.py --help
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Complete command line reference
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.. argparse::
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:ref: abipy.scripts.abistruct.get_parser
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:prog: abistruct.py
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