htesp.pymatgen_phase_diagram

Module to compute convex hull

Functions

main()	Main function to generate and plot convex hull phase diagram.
plot_phase(data)	Function to plot convex hull phase diagram using pymatgen.

htesp.pymatgen_phase_diagram.plot_phase(data)

Function to plot convex hull phase diagram using pymatgen.

This function generates a convex hull phase diagram based on the provided data, which contains energies and compositions. It creates a ‘convexhull.csv’ file with thermodynamic stability information.

Parameters:

• data (pandas DataFrame): energies and compositions. Columns should include ‘ID’, ‘comp’ and ‘energy’.

Returns:

None

Generates:

• convexhull.csv : CSV file with thermodynamic stability information.

• convexhull.pdf : PDF file containing the convex hull phase diagram.

htesp.pymatgen_phase_diagram.main()

Main function to generate and plot convex hull phase diagram.

This function serves as the entry point to generate a convex hull phase diagram based on energy data provided in a CSV file. It reads the energy data from the ‘econv.csv’ file, which is the name htesp.workflow writes (header ID,comp,NIONS,energy,niteration) and the name the legacy legacy/bash/phonopy-scan wrote – FIX(17): verified, no mismatch. generates the convex hull phase diagram using the plot_phase function, and prints a message indicating the results are stored in ‘convexhull.csv’ file.

Parameters: None

Returns: None