| Name | cat-scaling JSON |
| Version |
2024.3.1b0
JSON |
| download |
| home_page | |
| Summary | Build Catalysts Adsorption Energy Scaling Relations |
| upload_time | 2024-03-16 02:27:29 |
| maintainer | |
| docs_url | None |
| author | |
| requires_python | >=3.9 |
| license | MIT License Copyright (c) 2024 Haoyu (Daniel) 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 |
catalysts
adsorption-energy
scaling-relations
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
matplotlib
numpy
pandas
scikit_learn
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# `cat-scaling` - Build Scaling Relations for Catalysts
[](https://codecov.io/gh/DanielYang59/cat-scaling)
> [!WARNING]
> Results generated using this code have not undergone thorough validation.\
> Any assistance in verifying the results would be greatly appreciated.
> [!WARNING]
> This project is currently in its initial stages and is being actively updated.\
> Various parts might be missing, and frequent (breaking) changes are expected.
`cat-scaling` is a handy package for building [catalysts scaling relations](https://pubs.acs.org/doi/10.1021/jz201461p) and visualizing the results with volcano plots.
## Documentation
The documentation is currently under development. Thank you for your patience.
## Example
You can find examples in the `examples` directory of this repository:
- [Traditional(Single Descriptor) Builder](./examples/traditional.ipynb).
- (In progress)[Adaptive Builder](./examples/adaptive.ipynb)
## License
`cat-scaling` is licensed under the [MIT license](./LICENSE)
Raw data
{
"_id": null,
"home_page": "",
"name": "cat-scaling",
"maintainer": "",
"docs_url": null,
"requires_python": ">=3.9",
"maintainer_email": "",
"keywords": "catalysts,adsorption-energy,scaling-relations",
"author": "",
"author_email": "\"Haoyu(Daniel) Yang\" <yanghaoyu97@outlook.com>",
"download_url": "https://files.pythonhosted.org/packages/6e/93/d83a2f9e997ac6169e2b3564b58959b837b1bb6475efebb386385cc80b71/cat-scaling-2024.3.1b0.tar.gz",
"platform": null,
"description": "# `cat-scaling` - Build Scaling Relations for Catalysts\n\n[](https://codecov.io/gh/DanielYang59/cat-scaling)\n\n> [!WARNING]\n> Results generated using this code have not undergone thorough validation.\\\n> Any assistance in verifying the results would be greatly appreciated.\n\n> [!WARNING]\n> This project is currently in its initial stages and is being actively updated.\\\n> Various parts might be missing, and frequent (breaking) changes are expected.\n\n`cat-scaling` is a handy package for building [catalysts scaling relations](https://pubs.acs.org/doi/10.1021/jz201461p) and visualizing the results with volcano plots.\n\n## Documentation\n\nThe documentation is currently under development. Thank you for your patience.\n\n## Example\n\nYou can find examples in the `examples` directory of this repository:\n- [Traditional(Single Descriptor) Builder](./examples/traditional.ipynb).\n\n- (In progress)[Adaptive Builder](./examples/adaptive.ipynb)\n\n## License\n\n`cat-scaling` is licensed under the [MIT license](./LICENSE)\n",
"bugtrack_url": null,
"license": "MIT License Copyright (c) 2024 Haoyu (Daniel) 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. ",
"summary": "Build Catalysts Adsorption Energy Scaling Relations",
"version": "2024.3.1b0",
"project_urls": {
"Homepage": "https://github.com/DanielYang59/cat-scaling"
},
"split_keywords": [
"catalysts",
"adsorption-energy",
"scaling-relations"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "c29468feadc4a54581dea8eedf995915c87b7729cf13629f97de12477db3ef4f",
"md5": "6588d70f4ca15df83790c78971aa55ab",
"sha256": "32a388c3edac7009efc862ea4dda57dc3dee8186ba95bffa7ee49c5d25aff8a4"
},
"downloads": -1,
"filename": "cat_scaling-2024.3.1b0-py3-none-any.whl",
"has_sig": false,
"md5_digest": "6588d70f4ca15df83790c78971aa55ab",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.9",
"size": 22314,
"upload_time": "2024-03-16T02:27:28",
"upload_time_iso_8601": "2024-03-16T02:27:28.691981Z",
"url": "https://files.pythonhosted.org/packages/c2/94/68feadc4a54581dea8eedf995915c87b7729cf13629f97de12477db3ef4f/cat_scaling-2024.3.1b0-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "6e93d83a2f9e997ac6169e2b3564b58959b837b1bb6475efebb386385cc80b71",
"md5": "0f01ecb7857abf09869ddf500700a88a",
"sha256": "4d9f8e72bcf6e1c16f2b15f80a54cc79b5bbc73ba1c6c117b59d9bf640b23558"
},
"downloads": -1,
"filename": "cat-scaling-2024.3.1b0.tar.gz",
"has_sig": false,
"md5_digest": "0f01ecb7857abf09869ddf500700a88a",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.9",
"size": 18956,
"upload_time": "2024-03-16T02:27:29",
"upload_time_iso_8601": "2024-03-16T02:27:29.676961Z",
"url": "https://files.pythonhosted.org/packages/6e/93/d83a2f9e997ac6169e2b3564b58959b837b1bb6475efebb386385cc80b71/cat-scaling-2024.3.1b0.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-03-16 02:27:29",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "DanielYang59",
"github_project": "cat-scaling",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [
{
"name": "matplotlib",
"specs": [
[
"==",
"3.8.3"
]
]
},
{
"name": "numpy",
"specs": [
[
"==",
"1.26.4"
]
]
},
{
"name": "pandas",
"specs": [
[
"==",
"2.2.1"
]
]
},
{
"name": "scikit_learn",
"specs": [
[
"==",
"1.4.1.post1"
]
]
}
],
"lcname": "cat-scaling"
}
