dsenum 0.3.15

Derivative structure enumerator for multilattice

dsenum

Derivative structure enumerator for multilattice

• Github: https://github.com/lan496/dsenum
• PyPI: https://pypi.org/project/dsenum/

Installation

• Python>=3.8

Install in local:

git clone [e-mail]:lan496/dsenum.git
cd dsenum
pip install -e .

For development:

git clone [e-mail]:lan496/dsenum.git
cd dsenum
pip install -e ".[dev,docs]"
pre-commit install

Usage

import numpy as np
from pymatgen.core import Lattice, Structure
from pymatgen.core.periodic_table import DummySpecie

from dsenum import StructureEnumerator

latt = Lattice(np.array([[0, 1, 1], [1, 0, 1], [1, 1, 0]]))
coords = [[0, 0, 0]]
structure = Structure(latt, [DummySpecie('X')] * len(coords), coords)

num_type = 2
index = 4

dstructs = StructureEnumerator(structure, index, num_type).generate()
print(len(dstructs))  # -> 12

See examples/Sn_oxide.py for more complicated use cases.

Official Implementation

• https://github.com/msg-byu/enumlib

References

• https://journals.aps.org/prb/abstract/10.1103/PhysRevB.77.224115
• https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.014120
• https://iopscience.iop.org/article/10.1088/0953-8984/25/10/105401
• http://blog.dlfer.xyz/post/2016-10-27-smith-normal-form/