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cryspr

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0.0.2 cryspr-0.0.2-py3-none-any.whl

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Project: cryspr
Version: 0.0.2
Filename: cryspr-0.0.2-py3-none-any.whl
Download: [link]
Size: 16288
MD5: 346649d669e2c078773738dead2f0f25
SHA256: 4ab36f0c007d06584d87580c6609467329d6cd9c075fdb5c2ad8ef0108fa7db5
Uploaded: 2024-05-08 11:24:04 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: cryspr
Version: 0.0.2
Summary: Python implementation of crystal structure pre-relaxation and predcition (CrySPR).
Author-Email: Wei Nong <nw2y47[at]outlook.com>, Ruiming Zhu <raymond_zhurm[at]outlook.com>, Kedar Hippalgaonkar <kedar[at]ntu.edu.sg>
Maintainer-Email: Wei Nong <nw2y47[at]outlook.com>, Ruiming Zhu <raymond_zhurm[at]outlook.com>
Project-Url: Homepage, https://github.com/Tosykie/CrySPR
Project-Url: Issues, https://github.com/Tosykie/CrySPR/issues
License: MIT License Copyright (c) 2024 Kedar Hippalgaonkar's Materials by Design Lab 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.
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Operating System :: OS Independent
Classifier: License :: OSI Approved :: MIT License
Requires-Python: >=3.9
Requires-Dist: ase
Requires-Dist: pymatgen
Requires-Dist: pyxtal
Requires-Dist: torch
Requires-Dist: matgl
Requires-Dist: chgnet
Requires-Dist: mace-torch
Requires-Dist: scikit-opt
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 2694 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.43.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
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cryspr/wyckoffgene.py sha256=vDrioxpV4sHsc3-SdzJ4GjVwgxCiQYrENfhf8K5MPKU 2263
cryspr/calculators/__init__.py sha256=A3nvk2Pt8d07qySSsoEPW5E2trC-_5IxZ9bX-JrmuXc 1423
cryspr/optimization/__init__.py sha256=ktOZn-rJB5JfS0HTfuc7TAD609REz4sP9ZuicTvkcUg 32
cryspr/optimization/global.py sha256=AADpiHi2m9NYb7dIkxfz-lYNIhfRElW2ITGpHqJJGk8 2022
cryspr/optimization/local.py sha256=FoEG-TZzYeAoRmDhJVAUfCIavtbKxRohG5Ak97_AsRQ 11853
cryspr/utils/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
cryspr/utils/analysis.py sha256=IKaloaW2hdIIfNUosXSOekQo6iJJZYCJB3uY240vyTA 237
cryspr/utils/log.py sha256=9o70Prard36NmjIR52Efwd5igXu9JdXRzZwWuo_iDow 121
cryspr/utils/predict.py sha256=OM-OEtmVv5pgN6leTifejRvPT6DGdY5hGaLO6WeWCBI 11739
cryspr/utils/struct.py sha256=pJy61HGmT3Nqw0cA-s8vpBdKs5AeQkQtLmgKOolkt8U 6741
cryspr-0.0.2.dist-info/LICENSE sha256=xJso3OWz3mvMs0sku_kfeQWlDKmZTIcMYbO3QGjTUD0 1123
cryspr-0.0.2.dist-info/METADATA sha256=xvdrliF9FMiHPU40LPxPiutflWfghAkcaxHRwtAjrnI 5037
cryspr-0.0.2.dist-info/WHEEL sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ 92
cryspr-0.0.2.dist-info/top_level.txt sha256=7raXM00rBLXO9CrOTcjT0llSLHFKWMMP6LzqZ82V9ck 7
cryspr-0.0.2.dist-info/RECORD — —

top_level.txt

cryspr