| Name | csp-cryspy JSON |
| Version |
1.2.3
JSON |
| download |
| home_page | |
| Summary | CrySPY is a crystal structure prediction tool written in Python. |
| upload_time | 2023-10-21 10:15:40 |
| maintainer | |
| docs_url | None |
| author | |
| requires_python | >=3.8 |
| 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. |
| keywords |
csp
|
| VCS |
 |
| bugtrack_url |
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| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
|
[](https://badge.fury.io/py/csp-cryspy)
[](https://pepy.tech/project/csp-cryspy)
# CrySPY
CrySPY (pronounced as crispy) is a crystal structure prediction tool written in Python.
Document: https://tomoki-yamashita.github.io/CrySPY_doc
Questions and comments: https://github.com/Tomoki-YAMASHITA/CrySPY/discussions
## Latest version
version 1.2.3 (2023 October 21)
## News
- [2023 October 21] CrySPY 1.2.3 released.
+ bug fix for MPI
- [2023 October 18] CrySPY 1.2.2 released.
+ [Enthalpy](https://tomoki-yamashita.github.io/CrySPY_doc/features/enthalpy/index.html)
- [2023 September 27] CrySPY 1.2.1 released.
+ bug fix for ASE interface
- [2023 July 10] CrySPY 1.2.0 released. Version information/version 1.2.0
+ Interface for ASE
+ Adoption of logging
+ See also [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info) and [CHANGELOG](./CHANGELOG.md)
- [2023 June 14] CrySPY 1.1.1 released
+ bug fix
- [2023 May 16] CrySPY 1.1.0 released
+ MPI parallelization (optional)
+ New score of LAQA
+ See also [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info) and [CHANGELOG](./CHANGELOG.md)
- [2023 March 16] CrySPY 1.0.0 released
+ CrySPY is available in PyPI, so you can install by pip (project name is csp-cryspy).
+ 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)
- mpi4py
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
Raw data
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"description": "\n\n[](https://badge.fury.io/py/csp-cryspy)\n[](https://pepy.tech/project/csp-cryspy)\n\n# CrySPY\nCrySPY (pronounced as crispy) is a crystal structure prediction tool written in Python. \nDocument: https://tomoki-yamashita.github.io/CrySPY_doc \nQuestions and comments: https://github.com/Tomoki-YAMASHITA/CrySPY/discussions\n\n## Latest version\nversion 1.2.3 (2023 October 21)\n\n## News\n- [2023 October 21] CrySPY 1.2.3 released.\n + bug fix for MPI\n- [2023 October 18] CrySPY 1.2.2 released.\n + [Enthalpy](https://tomoki-yamashita.github.io/CrySPY_doc/features/enthalpy/index.html)\n- [2023 September 27] CrySPY 1.2.1 released.\n + bug fix for ASE interface\n- [2023 July 10] CrySPY 1.2.0 released. Version information/version 1.2.0\n + Interface for ASE\n + Adoption of logging\n + See also [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info) and [CHANGELOG](./CHANGELOG.md)\n- [2023 June 14] CrySPY 1.1.1 released\n + bug fix\n- [2023 May 16] CrySPY 1.1.0 released\n + MPI parallelization (optional)\n + New score of LAQA\n + See also [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info) and [CHANGELOG](./CHANGELOG.md)\n- [2023 March 16] CrySPY 1.0.0 released\n + CrySPY is available in PyPI, so you can install by pip (project name is csp-cryspy).\n + See also [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info) and [CHANGELOG](./CHANGELOG.md)\n\n\n## System requirements\n### Python\n- Python >= 3.8\n- [PyXtal >= 0.5.3](https://pyxtal.readthedocs.io/en/latest \"PyXtal\")\n\n(optional)\n- [COMBO](https://github.com/Tomoki-YAMASHITA/combo3 \"COMBO\") (required if algo is BO)\n- mpi4py\n\n\nSee [CrySPY document](https://tomoki-yamashita.github.io/CrySPY_doc/installation/requirements/ \"CrySPY document\") in detail.\n\n### Structure optimizer\nAt least one optimizer is required.\n\n- [VASP](https://www.vasp.at \"VASP\") (tested with version 5.4.4)\n- [QUANTUM ESPRESSO](http://www.quantum-espresso.org \"Quantum ESPRESSO\") (tested with version 6.x, version 5.x does not work)\n- [OpenMX](http://www.openmx-square.org \"OpenMX\")\n- [soiap](https://github.com/nbsato/soiap \"soiap\") (tested with version 0.2.2)\n- [LAMMPS](http://lammps.sandia.gov \"LAMMPS\")\n\n### Others\n(optional)\n- cal-fingerprint: (required if algo is BO)\n- [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. \n\n## Document (English/Japanese)\n[CrySPY document](https://tomoki-yamashita.github.io/CrySPY_doc \"CrySPY documment\")\n\n## CrySPY Utility\n[CrySPY Utility](https://github.com/Tomoki-YAMASHITA/CrySPY_utility \"CrySPY Utility\")\n\n## Reference\n### CrySPY (software)\n* 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).\n - https://www.tandfonline.com/doi/full/10.1080/27660400.2021.1943171\n\n\n### Bayesian optimization\n* T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Mater. **2**, 013803 (2018).\n - https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.013803\n\n* N. Sato, T. Yamashita, T. Oguchi, K. Hukushima, and T. Miyake, Phys. Rev. Mater. **4**, 033801 (2020).\n - https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.033801\n\n### Baysian optimization and evolutionary algorithm\n* T. Yamashita, H. Kino, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth. **2**, 67 (2022).\n - https://www.tandfonline.com/doi/full/10.1080/27660400.2022.2055987\n\n### LAQA\n* K.Terayama, T. Yamashita, T. Oguchi, and K. Tsuda, npj Comput. Mater. **4**, 32 (2018).\n - https://www.nature.com/articles/s41524-018-0090-y\n\n* T. Yamashita and H. Sekine, Sci. Technol. Adv. Mater. Meth. **2**, 84 (2022).\n - https://www.tandfonline.com/doi/full/10.1080/27660400.2022.2059335\n\n\n## License\nCrySPY is distributed under the MIT License. \nCopyright (c) 2018 CrySPY Development Team\n",
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