This script reads a |Structure| 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
.. command-output:: abistruct.py --help
Complete command line reference
.. argparse:: :ref: abipy.scripts.abistruct.get_parser :prog: abistruct.py