Simple parser to allow for storing atoms objects into an ASE database for parsing their dipole moments.
git clone https://github.com/sudarshanv01/simple-dipole-aimd.git
pip install simple-dipole-aimd
In each AIMD trajectory directory, create a folder called details.yaml. This file should contain the following information:
state: The state of the system. Examples: slab, co2, etc.run_number: The run number of the aimd assuming that several restarts are usually done.
Then go to the main directory and type
parser
---
run_number: 0
state: 'co2'
Analysis of the dipole moments is done by using ParseDipole.