abistruct.rst

abistruct.py

This script reads a object from file and performs predefined operations depending on the COMMAND and the options specified on the command line. The syntax of the command is:

abistruct.py COMMAND FILE [options]

where FILE is any file from which AbiPy can extract a Structure object (this includes the majority of the nectdf output files, Abinit input and output files in text format as well as other formats supported by pymatgen e.g. CIF files, POSCAR etc.

The documentation for a given COMMAND is accessible with:

abistruct.py command --help 

Use e.g.:

$ abistruct.py spglib --help

to get the list of options supported by the spglib COMMAND.

The convert command is quite useful if you need to convert the crystalline structure from one format to another one. For example, one can read a CIF file and print the corresponding Abinit variables with:

$ abistruct.py convert si.cif

Note

The script can fetch data from the materials project database and the COD database http://www.crystallography.net/cod`_ To access the materials project database, please register on <https://www.materialsproject.org> to get your personal access token. Then create a .pymrc.yaml configuration file inside your $HOME and add your token with the line:

PMG_MAPI_KEY: your_token_goes_here

It is possible to analyze the structure object either a jupyter notebook with e.g.:

abistruct.py jupter si.cif

or directly inside the ipython shell with:

abistruct.py notebook si.cif

Several other options are available. To get the full list, use

abistruct.py --help

Complete command line reference