| Name | load-atoms JSON |
| Version |
0.3.9
JSON |
| download |
| home_page | None |
| Summary | Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS) |
| upload_time | 2024-12-13 14:43:23 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | MIT License Copyright (c) 2023 John Gardner 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 |
chemistry
machine learning
datasets
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
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> [!WARNING]
> This project is under active development. Until version 1.0.0 is released, breaking changes to the API may occur with no notice.
>
<div align="center">
<a href="https://jla-gardner.github.io/load-atoms/">
<img src="https://raw.githubusercontent.com/jla-gardner/load-atoms/main/docs/source/logo.svg" width="50%"/>
</a>
</div>
</br>
<div align="center">
[](https://pypi.org/project/load-atoms/)
[](LICENSE)
[](https://github.com/jla-gardner/load-atoms/actions/workflows/tests.yaml)
[](https://codecov.io/gh/jla-gardner/load-atoms)
[](https://jla-gardner.github.io/load-atoms/)
[]()
</div>
</br>
**`load-atoms`** is a Python package for **L**oading **O**pen **A**ccess **D**atasets for **Ato**mistic **M**aterials **S**cience (LOAD-AtoMS).
See the [documentation](https://jla-gardner.github.io/load-atoms/) for more information.
**`load-atoms`** is maintained by me, John Gardner ([GitHub](https://github.com/jla-gardner) - [website](https://jla-gardner.github.io)), as part of my PhD research activities within the [Deringer Group](https://www.chem.ox.ac.uk/people/volker-deringer/).
## Installation
`pip install load-atoms`
## Usage
```pycon
>>> from load_atoms import load_dataset
>>> dataset = load_dataset("C-GAP-17")
╭─────────────────────────── C-GAP-17 ────────────────────────────╮
│ │
│ ✓ Downloading C-GAP-17.extxyz ━━━━━━━━━━━━━━━━━━━━ 100% 00:00 │
│ ✓ Reading C-GAP-17.extxyz ━━━━━━━━━━━━━━━━━━━━ 100% 00:01 │
│ ✓ Caching to disk ━━━━━━━━━━━━━━━━━━━━ 100% 00:00 │
│ │
│ The C-GAP-17 dataset is covered by the CC BY-NC-SA 4.0 license. │
│ Please cite the C-GAP-17 dataset if you use it in your work. │
│ For more information about the C-GAP-17 dataset, visit │
│ load-atoms/C-GAP-17 │
╰─────────────────────────────────────────────────────────────────╯
```
```
>>> print(dataset)
C-GAP-17:
structures: 4,530
atoms: 284,965
species:
C: 100.00%
properties:
per atom: (force)
per structure: (config_type, detailed_ct, energy, split)
```
## Development
Please see the [contributing guidelines](https://jla-gardner.github.io/load-atoms/dev/developer-guide.html) for information on how to contribute to the project.
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"description": "> [!WARNING]\n> This project is under active development. Until version 1.0.0 is released, breaking changes to the API may occur with no notice.\n> \n<div align=\"center\">\n <a href=\"https://jla-gardner.github.io/load-atoms/\">\n <img src=\"https://raw.githubusercontent.com/jla-gardner/load-atoms/main/docs/source/logo.svg\" width=\"50%\"/>\n </a>\n</div>\n \n</br>\n\n<div align=\"center\">\n \n[](https://pypi.org/project/load-atoms/)\n[](LICENSE)\n[](https://github.com/jla-gardner/load-atoms/actions/workflows/tests.yaml)\n[](https://codecov.io/gh/jla-gardner/load-atoms)\n[](https://jla-gardner.github.io/load-atoms/)\n[]()\n\n</div>\n\n</br>\n\n**`load-atoms`** is a Python package for **L**oading **O**pen **A**ccess **D**atasets for **Ato**mistic **M**aterials **S**cience (LOAD-AtoMS). \nSee the [documentation](https://jla-gardner.github.io/load-atoms/) for more information.\n\n**`load-atoms`** is maintained by me, John Gardner ([GitHub](https://github.com/jla-gardner) - [website](https://jla-gardner.github.io)), as part of my PhD research activities within the [Deringer Group](https://www.chem.ox.ac.uk/people/volker-deringer/).\n\n## Installation\n\n`pip install load-atoms`\n\n## Usage\n\n\n```pycon\n>>> from load_atoms import load_dataset\n>>> dataset = load_dataset(\"C-GAP-17\")\n\n\u256d\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500 C-GAP-17 \u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u256e\n\u2502 \u2502\n\u2502 \u2713 Downloading C-GAP-17.extxyz \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 100% 00:00 \u2502\n\u2502 \u2713 Reading C-GAP-17.extxyz \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 100% 00:01 \u2502\n\u2502 \u2713 Caching to disk \u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501\u2501 100% 00:00 \u2502\n\u2502 \u2502\n\u2502 The C-GAP-17 dataset is covered by the CC BY-NC-SA 4.0 license. \u2502\n\u2502 Please cite the C-GAP-17 dataset if you use it in your work. \u2502\n\u2502 For more information about the C-GAP-17 dataset, visit \u2502\n\u2502 load-atoms/C-GAP-17 \u2502\n\u2570\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u256f\n```\n\n```\n>>> print(dataset)\n\nC-GAP-17:\n structures: 4,530\n atoms: 284,965\n species:\n C: 100.00%\n properties:\n per atom: (force)\n per structure: (config_type, detailed_ct, energy, split)\n```\n\n\n## Development\n\nPlease see the [contributing guidelines](https://jla-gardner.github.io/load-atoms/dev/developer-guide.html) for information on how to contribute to the project.\n",
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