TsumiNa / CrySPY

Website and document: https://tomoki-yamashita.github.io/CrySPY

CrySPY

CrySPY is a crystal structure prediction tool written in Python.

Latest version

version 0.7.0 (2018 December 5)

Important changes

• version 0.7.0
  • Evolutionary algorithm is now available
• version 0.6.2
  • LAMMPS can be used in CrySPY
• version 0.6.0
  • LAQA is now available
  • Changed the data format of init_struc_data and opt_struc_data from list to dict

System requirements

Python

• Python 2.7.x
• COMBO
• numpy
• pandas
• pymatgen

Structure optimizer

At least either one of

• VASP (tested with version 5.4.1)
• Quantum ESPRESSO (tested with version 6.1, version 5.x does not work)
• soiap (tested with version 0.2.2)
• LAMMPS

Others

• find_wy

Document

CrySPY document

Tutorial (written in Japanese)

チュートリアルと解説

Reference

Bayesian optimization

T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Mater. 2, 013803 (2017).
https://link.aps.org/doi/10.1103/PhysRevMaterials.2.013803

LAQA

K.Terayama, T. Yamashita, T. Oguchi, and K. Tsuda, npj Comput. Mater. 4, 32 (2018).
https://www.nature.com/articles/s41524-018-0090-y

License

CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team