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abicomp.py

This script compares output results stored in multiple netcdf_ files. For example, one can compare the crystalline structure used in different calculations or compare the electronic bands stored in two or more netcdf_ files (e.g. GSR.nc_ or WFK.nc).

Depending on COMMAND, abicomp either starts an ipython session so that the user can interact with the robot or print the results to screen.

For instance, the command:

abicomp.py structure out1_GSR.nc out2_GSR.nc

compares the crystalline structures reported in two GSR.nc files and print the result to screen while:

abicomp.py gsr out*_GSR.nc

starts an ipython session.

Use the -p option if you just want to get information on the file without opening it, e.g.:

abicomp.py gsr out1_GSR.nc out2_GSR.nc -p

It is possible to generate automatically a jupyter_ notebook with the -nb option e.g.:

abicomp.py gsr out1_GSR.nc out2_GSR.nc -nb

Finally, use -e (--expose) to generate matplotlib plots automatically:

abicomp.py gsr out1_GSR.nc out2_GSR.nc -e -sns=poster

seaborn_ plot style and settings can be changed from the command line interface with the -sns option

.. command-output:: abicomp.py --help

Complete command line reference

.. argparse::
   :ref: abipy.scripts.abicomp.get_parser
   :prog: abicomp.py