pymatgen.command_line.enumlib_caller module

This module implements an interface to enumlib, Gus Hart”s excellent Fortran code for enumerating derivative structures.

This module depends on a compiled enumlib with the executables enum.x and makestr.x available in the path. Please download the library at http://enum.sourceforge.net/ and follow the instructions in the README to compile these two executables accordingly.

If you use this module, please cite the following:

Gus L. W. Hart and Rodney W. Forcade, “Algorithm for generating derivative structures,” Phys. Rev. B 77 224115 (26 June 2008)

Gus L. W. Hart and Rodney W. Forcade, “Generating derivative structures from multilattices: Application to hcp alloys,” Phys. Rev. B 80 014120 (July 2009)

Gus L. W. Hart, Lance J. Nelson, and Rodney W. Forcade, “Generating derivative structures at a fixed concentration,” Comp. Mat. Sci. 59 101-107 (March 2012)

exception EnumError

Bases: BaseException

Error subclass for enumeration errors.

EnumlibAdaptor(structure, min_cell_size=1, max_cell_size=1, symm_prec=0.1, enum_precision_parameter=0.001, refine_structure=False, check_ordered_symmetry=True, timeout=None)

An adaptor for enumlib.

structures

List of all enumerated structures.