crystal

Module to extract information about systems for running calculations

Functions

convex_hull(comp)	Function to extract energy above hull from the Materials Project database.
crystal_extract(filename)	Function to extract lattice parameters from Quantum Espresso (QE) input files using ASE package.
main()	Main function to extract properties from Materials Project and relaxed outputs.

crystal.crystal_extract(filename)

Function to extract lattice parameters from Quantum Espresso (QE) input files using ASE package.

Parameters:

filenamestr

QE input file or VASP POSCAR.

Returns:

None

Prints lattice parameters including cell parameters, cell volume, crystal system, and spacegroup.

crystal.convex_hull(comp)

Function to extract energy above hull from the Materials Project database.

Parameters:

compstr

Compound name.

Returns:

tuple

A tuple containing the energy above hull, formation energy per atom, and magnetic ordering information.

crystal.main()

Main function to extract properties from Materials Project and relaxed outputs.

Usage:

python script.py filename comp cond

filenamestr

Name of the QE input file.

compstr

Compound name.

condstr

Condition indicator.

Returns:

None