Analysis and visualization
Download the data
It is assumed here that you analyze and visualize CrySPY data in your local PC.
If you use CrySPY in super computers or workstations, download the data in your local PC.
You can delete the work directory if you do not need it because the file size could be very large.
jupyter notebook
Move to the data directory in results you just download.
Then copy cryspy_analyzer_RS.ipynb from CrySPY utility
.
$ ls
calc_in cryspy cryspy.in cryspy.out cryspy.stat data err log
$ cd data
$ ls
cryspy_rslt cryspy_rslt_energy_asc init_POSCARS opt_CIFS.cif opt_POSCARS pkl_data
$ cp /path/to/CrySPY/utility/cryspy_analyzer_RS.ipynb .
Run jupyter. (jupyter lab or jupyter notebook)
$ jupyter lab
You can get the following figure by simply running the steps in order.
