| Name | csp-cryspy JSON |
| Version |
1.4.2
JSON |
| download |
| home_page | None |
| Summary | CrySPY is a crystal structure prediction tool written in Python. |
| upload_time | 2025-07-18 09:19:54 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| 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 |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| 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 1.4.2 (2025 July 18)
## News
- [2025 July 18] CrySPY 1.4.2 released.
+ Supports VASP and QE for EA-vc
+ Priority order of structure optimization input file names
+ Job file auto-rewriting
+ cryspy-skip subcommand
+ cryspy-calc-convex-hull subcommand
+ See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)
- [2025 July 7] CrySPY 1.4.1 released.
+ Support add_max, elim_max, and subs_max in EA-vc
+ Support charge neutral condition in EA-vc
+ New subcommand: cryspy-Eplot
+ See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)
- [2025 June 17] CrySPY 1.4.0 released.
+ Support variable-composition evolutionary algorithm
+ Support interactive mode with Jupyter
+ There are important changes. See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)
- [2024 May 31] CrySPY 1.3.0 released.
+ There are important changes. See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)
- [2024 May 10] CrySPY 1.2.5 released.
+ bug fix for order_ef in out_results.py
- [2024 May 7] CrySPY 1.2.4 released.
+ bug fix
- [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)
- [PHYSBO](https://www.pasums.issp.u-tokyo.ac.jp/physbo/en/about "PHYSBO") (required if algo is BO)
- [DScribe](https://singroup.github.io/dscribe/latest/ "DScribe") (required if algo is BO)
- [mpi4py](https://mpi4py.readthedocs.io/en/stable "mpi4py")
- [nglview](https://github.com/nglviewer/nglview "nglview")
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")
- [ASE](https://wiki.fysik.dtu.dk/ase "ASE")
## 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 1.4.2 (2025 July 18)\n\n## News\n- [2025 July 18] CrySPY 1.4.2 released.\n + Supports VASP and QE for EA-vc\n + Priority order of structure optimization input file names\n + Job file auto-rewriting\n + cryspy-skip subcommand\n + cryspy-calc-convex-hull subcommand\n + See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)\n- [2025 July 7] CrySPY 1.4.1 released.\n + Support add_max, elim_max, and subs_max in EA-vc\n + Support charge neutral condition in EA-vc\n + New subcommand: cryspy-Eplot\n + See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)\n- [2025 June 17] CrySPY 1.4.0 released.\n + Support variable-composition evolutionary algorithm\n + Support interactive mode with Jupyter\n + There are important changes. See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)\n- [2024 May 31] CrySPY 1.3.0 released.\n + There are important changes. See [Version information](https://tomoki-yamashita.github.io/CrySPY_doc/version_info)\n- [2024 May 10] CrySPY 1.2.5 released.\n + bug fix for order_ef in out_results.py\n- [2024 May 7] CrySPY 1.2.4 released.\n + bug fix\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- [PHYSBO](https://www.pasums.issp.u-tokyo.ac.jp/physbo/en/about \"PHYSBO\") (required if algo is BO)\n- [DScribe](https://singroup.github.io/dscribe/latest/ \"DScribe\") (required if algo is BO)\n- [mpi4py](https://mpi4py.readthedocs.io/en/stable \"mpi4py\")\n- [nglview](https://github.com/nglviewer/nglview \"nglview\")\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- [ASE](https://wiki.fysik.dtu.dk/ase \"ASE\")\n\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. 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