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All Projects → Tomoki-YAMASHITA → CrySPY

Tomoki-YAMASHITA / CrySPY

Licence: MIT license
CrySPY is a crystal structure prediction tool written in Python.

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cryspy_logo

CrySPY

CrySPY is a crystal structure prediction tool written in Python.
Document site is moved to https://tomoki-yamashita.github.io/CrySPY_doc/

Latest version

version 0.10.3 (2022 May 17)

Important changes

  • version 0.10.3 (2022 May 17)
    • Bug fixed for LAMMPS IO
  • version 0.10.2 (2022 January 24)
    • Added nrot: maximum number of times to rotate molecules in mol_bs mode
  • version 0.10.1 (2021 September 30)
    • Bug fixed for numpy.random.seed in multiprocessing
  • version 0.10.0 (2021 July 25)
    • Support PyXtal 0.2.9 or later
    • Step data and LAQA for QE
    • Upper and lower limits of energy for EA and BO
  • version 0.9.2 (2021 Mar 18)
    • Support pymatgen major change (v2022)
  • version 0.9.0 (2021 Feb 7)
    • Interfaced with OpenMX
    • Employ PyXtal library to generate initial structures
    • If you use PyXtal (default), find_wy program is not required
    • LAQA can be used with soiap
    • Change the section name in the input file: [lattice] section –> [structure] section
    • Several input variables move to [structure] section
      • natot: [basic] –> [structure]
      • atype: [basic] –> [structure]
      • nat: [basic] –> [structure]
      • maxcnt: [option] –> [structure]
      • symprec: [option] –> [structure]
      • spgnum: [option] –> [structure]
    • New features
      • Molecular crystal structure generation
      • Scale volume
  • 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

System requirements

Python

See CrySPY document in detail.

Structure optimizer

At least one optimizer is required.

Others

  • find_wy: find_wy can randomly select a combination of Wyckoff positions for a given chemical composition and space group. (optional)

Document (English/Japanese)

CrySPY document

Google group

Google group of CrySPY

Reference

CrySPY (software)

Bayesian optimization

Baysian optimization and evolutionary algorithm

LAQA

License

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

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