CRYSTAL wrapper module

This module creates wrappers around the CRYSTAL code. It is main focus are three kinds of objects:

• Crystal, Molecule, which define the structure to be optimized in a functional manner (as opposed to the declarative approach of Structure)
• Functional, which handles writing the input and calling CRYSTAL itself
• Extract, which handles grepping values from the output

It strives to reproduce the input style of CRYSTAL, while still providing a pythonic interface. As such, the structure CRYSTAL‘s input is mirrored by the structure of Functional‘s attributes.

Content:

• Functional class and attributes
  • Geometry optimization block
  • Basis block
  • Computational and Hamiltonian parameters
• Crystal structure à la CRYSTAL

Others

pylada.dftcrystal.registered

Map of geometry keywords to their Pylada implementation.

pylada.dftcrystal.read(path) → structure, functional

Reads CRYSTAL input from file

Reads a file and finds the CRYSTAL input within. It then parses the file and creates a Functional and Molecule (or derived) object.

Parameters:path –

Can be one of the following:

• a file object obtained from open
• a string without ‘n’ in which case it should be a path
• a string with ‘n’, in whcih case it should be the input itself
• an iterator over the lines of an input file

Returns:A two-tuple containing the structure and the functional Return type:(Molecule, Functional)

pylada.dftcrystal.read_gaussian_basisset(path) → structure, functional

Reads a GAUSSIAN94 basis set

This is meant to read input files from the basis set exchange website in the GAUSSIAN94 format.

Parameters:path –

Can be one of the following:

• a file object obtained from open
• a string without ‘n’ in which case it should be a path
• a string with ‘n’, in whcih case it should be the input itself
• an iterator over the lines of an input file