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 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)

Wiley S. Morgan, Gus L. W. Hart, Rodney W. Forcade, “Generating derivative superstructures for systems with high configurational freedom,” Comp. Mat. Sci. 136 144-149 (May 2017)

exception EnumError[source]

Bases: BaseException

Error subclass for enumeration errors.