PDielec.Utilities

Utility Functions.

A set of utility functions that may be used anywhere in the package.

Attributes

logger

Functions

find_program_from_name(filename)	Determine the simulation program from a given filename.
get_reader(name, program)	Get the appropriate output reader based on the simulation program and, if specified, the quantum mechanical program.
printsp(name, matrix)	Print 4x4 matrices or 4 vectors.

Module Contents

PDielec.Utilities.find_program_from_name(filename)

Determine the simulation program from a given filename.

Parameters

filenamestr

The complete path (absolute or relative) to a file.

Returns

str

The program name that was used to calculate the frequencies.

Notes

This function examines the file extension and, in some cases, the presence of specific files in the same directory, to determine the associated simulation program. It recognizes files from several popular materials simulation programs, such as ‘phonopy’, ‘gulp’, ‘vasp’, and others.

Examples

program = find_program_from_name('./data/structure.castep')
print(program)
# Output: "castep"

program = find_program_from_name('path/to/simulation/phonopy.yaml')
print(program)
# Output: "phonopy"

PDielec.Utilities.get_reader(name, program)

Get the appropriate output reader based on the simulation program and, if specified, the quantum mechanical program.

This function is designed to create an output reader object for various simulation programs (like CASTEP, VASP, etc.) and, for phonopy simulations, it can additionally create a quantum mechanical output reader based on the specified quantum mechanical program.

Parameters

namestr

The primary filepath or name associated with the output file(s).

programstr

The name of the simulation program. Supported values are ‘castep’, ‘vasp’, ‘gulp’, ‘crystal’, ‘abinit’, ‘qe’, and ‘phonopy’.

Returns

object

An instance of the appropriate output reader class based on the input program

Examples

>>> reader = get_reader("output.log", "castep")
>>> reader = get_reader("output", "phonopy")

PDielec.Utilities.printsp(name, matrix)

Print 4x4 matrices or 4 vectors.

Parameters

namestring

The name of the matrix

matrix4x4 or 4 array

The matrix to be printed

Returns

None

Notes

None

PDielec.Utilities.logger