Metadata-Version: 2.1
Name: csp-cryspy
Version: 1.0.0
Summary: CrySPY is a crystal structure prediction tool written in Python.
Author-email: Tomoki Yamashita <yamashita06@vos.nagaokaut.ac.jp>
Maintainer-email: Tomoki Yamashita <yamashita06@vos.nagaokaut.ac.jp>
License: MIT License
        
        Copyright (c) 2018 CrySPY Development Team
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Project-URL: documentation, https://tomoki-yamashita.github.io/CrySPY_doc
Project-URL: repository, https://github.com/Tomoki-YAMASHITA/CrySPY.git
Project-URL: changelog, https://github.com/Tomoki-YAMASHITA/CrySPY/blob/master/CHANGELOG.md
Keywords: CSP
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE

![cryspy_logo](./logo/cryspy_fix-03.png)

# CrySPY
CrySPY (pronounced as crispy) is a crystal structure prediction tool written in Python.  
Document: https://tomoki-yamashita.github.io/CrySPY_doc/

## Latest version
version 1.0.0 (2023 March 16)

## News
- [2023 March 16] CrySPY 1.0.0 released
    + CrySPY is available in PyPI, so you can install by pip.
    + See also [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info) and [Changelog](./CHANGELOG.md)


## System requirements
### Python
- Python >= 3.8
- [PyXtal >= 0.5.3](https://pyxtal.readthedocs.io/en/latest "PyXtal")

(optional)
- [COMBO](https://github.com/Tomoki-YAMASHITA/combo3 "COMBO") (required if algo is BO)


See [CrySPY document](https://tomoki-yamashita.github.io/CrySPY_doc/installation/requirements/ "CrySPY document") in detail.

### Structure optimizer
At least one optimizer is required.

- [VASP](https://www.vasp.at "VASP") (tested with version 5.4.4)
- [QUANTUM ESPRESSO](http://www.quantum-espresso.org "Quantum ESPRESSO") (tested with version 6.x, version 5.x does not work)
- [OpenMX](http://www.openmx-square.org "OpenMX")
- [soiap](https://github.com/nbsato/soiap "soiap") (tested with version 0.2.2)
- [LAMMPS](http://lammps.sandia.gov "LAMMPS")

### Others
(optional)
- cal-fingerprint: (required if algo is BO)
- [find_wy](https://github.com/nim-hrkn/find_wy "find_wy"): find_wy can randomly select a combination of Wyckoff positions for a given chemical composition and space group. 

## Document (English/Japanese)
[CrySPY document](https://tomoki-yamashita.github.io/CrySPY_doc "CrySPY documment")

## CrySPY Utility
[CrySPY Utility](https://github.com/Tomoki-YAMASHITA/CrySPY_utility "CrySPY Utility")

## Reference
### CrySPY (software)
* T. Yamashita, S. Kanehira, N. Sato, H. Kino, H. Sawahata, T. Sato, F. Utsuno, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth. **1**, 87 (2021).
    - https://www.tandfonline.com/doi/full/10.1080/27660400.2021.1943171


### Bayesian optimization
* T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Mater. **2**, 013803 (2018).
    - https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.013803

* N. Sato, T. Yamashita, T. Oguchi, K. Hukushima, and T. Miyake, Phys. Rev. Mater. **4**, 033801 (2020).
    - https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.033801

### Baysian optimization and evolutionary algorithm
* T. Yamashita, H. Kino, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth. **2**, 67 (2022).
    - https://www.tandfonline.com/doi/full/10.1080/27660400.2022.2055987

### 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

* T. Yamashita and H. Sekine, Sci. Technol. Adv. Mater. Meth. **2**, 84 (2022).
    - https://www.tandfonline.com/doi/full/10.1080/27660400.2022.2059335


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