pymatgen.db.alchemy package

Subpackages

Submodules

pymatgen.db.alchemy.transmuters module

This module implements a version of pymatgen’s Transmuter to generate TransformedStructures from DB data sources. They enable the high-throughput generation of new structures and input files.

class QeTransmuter(queryengine, criteria, transformations, extend_collection=0, ncores=None)[source]

Bases: pymatgen.alchemy.transmuters.StandardTransmuter

The QeTransmuter uses a QueryEngine to retrieve and generate new structures from a database.

Constructor.

Parameters
  • queryengine – QueryEngine object for database access

  • criteria – A criteria to search on, which is passed to queryengine’s get_entries method.

  • transformations – New transformations to be applied to all structures

  • extend_collection – Whether to use more than one output structure from one-to-many transformations. extend_collection can be a number, which determines the maximum branching for each transformation.

  • ncores – Number of cores to use for applying transformations. Uses multiprocessing.Pool

Module contents

This package provides a version of pymatgen’s alchemy transmuter for performing transformations on structures queried from a Materials Project style database.