CrySPY is a crystal structure prediction tool written in Python.
version 0.6.1 (2018 March 1)
- version 0.6.0
- LAQA is now available
- Changed the data format of init_struc_data and opt_struc_data from int to dict
- VASP or Quantum ESPRESSO or soiap
T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Materials 2, 013803 (2017).
https://link.aps.org/doi/10.1103/PhysRevMaterials.2.013803
CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team