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
System requirements
Python
- Python >= 3.10
- PyXtal >= 1.0.7
(optional)
See CrySPY document in detail.
Structure optimizer
At least one optimizer is required.
- VASP (tested with version 5.4.4)
- QUANTUM ESPRESSO (tested with version 6.x, version 5.x does not work)
- OpenMX
- soiap (tested with version 0.2.2)
- LAMMPS
- ASE
Document (English/Japanese)
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).
Bayesian optimization
-
T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi, Phys. Rev. Mater. 2, 013803 (2018).
-
N. Sato, T. Yamashita, T. Oguchi, K. Hukushima, and T. Miyake, Phys. Rev. Mater. 4, 033801 (2020).
Baysian optimization and evolutionary algorithm
- T. Yamashita, H. Kino, K. Tsuda, T. Miyake, and T. Oguchi, Sci. Technol. Adv. Mater. Meth. 2, 67 (2022).
LAQA
-
K.Terayama, T. Yamashita, T. Oguchi, and K. Tsuda, npj Comput. Mater. 4, 32 (2018).
-
T. Yamashita and H. Sekine, Sci. Technol. Adv. Mater. Meth. 2, 84 (2022).
License
CrySPY is distributed under the MIT License.
Copyright (c) 2018 CrySPY Development Team
1 maintainer
Metadata
1 maintainer
Release files for csp-cryspy 1.5.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| csp_cryspy-1.5.0.tar.gz | 147.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| csp_cryspy-1.5.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 352.6 kB
Release files / csp_cryspy-1.5.0.tar.gz
| Download URL | csp_cryspy-1.5.0.tar.gz |
|---|---|
| Size | 147.0 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
fb8c583e8502ad5a9d746d7c15fba9a11ed254980fefd51272da039eda80fe67
|
|
BLAKE2b-256 checksum How to use checksums |
5cf2f5fb78cf0348cb88dd62968aa58a25e9456dd86a155700957f6462a9bc81
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / csp_cryspy-1.5.0-py3-none-any.whl
| Download URL | csp_cryspy-1.5.0-py3-none-any.whl |
|---|---|
| Size | 205.6 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
5375b4a5a6eaf490080cca6dd6a20bae405b71c8e2d65d9d8d22bee7074941d9
|
|
BLAKE2b-256 checksum How to use checksums |
5d4ed32c2679e97aa65d726b28827ead9861f938936e821947362fa852c7fb7f
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
