CrySPY is a crystal structure prediction tool written in Python.
version 0.8.0 (2020 February 16)
- version 0.8.0
- Migrated to Python 3
- Several variable names
- Several data formats
- Unit of energy in output: eV/cell --> eV/atom
- No. of working directories corresponds to structure ID
- 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
At least one optimizer is required.
- 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
- find_wy: find_wy can randomly select a combination of Wyckoff positions for a given chemical composition and space group.
- T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Mater. 2, 013803 (2018).
- K.Terayama, T. Yamashita, T. Oguchi, and K. Tsuda, npj Comput. Mater. 4, 32 (2018).
CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team