elastensor

Name	elastensor JSON
Version	0.0.2 JSON
	download
home_page	https://github.com/antelmor/ElasTensor
Summary	A package designed to assist with the creation of 3rd order elastic constants from DFT
upload_time	2025-02-14 19:28:46
maintainer	None
docs_url	None
author	Andres Tellez Mora
requires_python	>=3.8
license	MIT License Copyright (c) 2023 lllangWV 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	dft elastic tensors vasp python
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # ElasTensor

ElasTensor is a Python package designed to assist with the calculation of second and third-order elastic constants using density functional theory (DFT). It provides tools for generating deformed crystal structures and managing the workflow for elastic constant calculations.

## Features

- Generate strain deformations for second and third-order elastic constant calculations
- Support for various crystal symmetries (triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal, cubic)
- Integration with VASP input/output formats
- Flexible structure manipulation and symmetry analysis
- Strain-energy and strain-stress calculation methods

## Installation

### Using pip

```bash
pip install elastensor
```



### From source

```bash
git clone https://github.com/romerogroup/ElasTensor.git
cd ElasTensor
pip install -e .
```

## Basic Usage


### Initialize deformator with a structure file

```python
from elastensor.deformator import Deformator


# Initialize deformator with a structure file
deformator = Deformator(
structure_file="POSCAR",
amplitude=0.05,
mode="strain-energy",
third_order=False
)

# Generate deformed structures
deformator.generate()

# Write deformed structures to VASP input files
deformator.write_structures(code_format="vasp")
```


## License

This project is licensed under the MIT License. See the [LICENSE](LICENSE) file for details.

## Contributing

Contributions are welcome! Please feel free to submit a Pull Request.

## Authors

- Andres Mora (at00021@mix.wvu.edu)
- Logan Lang (lllang@mix.wvu.edu)

## Issues and Support

For bug reports and feature requests, please use the [GitHub issue tracker](https://github.com/romerogroup/ElasTensor/issues).

            

Raw data

            {
    "_id": null,
    "home_page": "https://github.com/antelmor/ElasTensor",
    "name": "elastensor",
    "maintainer": null,
    "docs_url": null,
    "requires_python": ">=3.8",
    "maintainer_email": null,
    "keywords": "dft, elastic, tensors, vasp, python",
    "author": "Andres Tellez Mora",
    "author_email": "Andres Mora <at00021@mix.wvu.edu>, Logan Lang <lllang@mix.wvu.edu>",
    "download_url": "https://files.pythonhosted.org/packages/fc/46/1a89dce07f8cb65763255039bdf9cc6bcf58b87b363c2fced26e1605a535/elastensor-0.0.2.tar.gz",
    "platform": null,
    "description": "# ElasTensor\n\nElasTensor is a Python package designed to assist with the calculation of second and third-order elastic constants using density functional theory (DFT). It provides tools for generating deformed crystal structures and managing the workflow for elastic constant calculations.\n\n## Features\n\n- Generate strain deformations for second and third-order elastic constant calculations\n- Support for various crystal symmetries (triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal, cubic)\n- Integration with VASP input/output formats\n- Flexible structure manipulation and symmetry analysis\n- Strain-energy and strain-stress calculation methods\n\n## Installation\n\n### Using pip\n\n```bash\npip install elastensor\n```\n\n\n\n### From source\n\n```bash\ngit clone https://github.com/romerogroup/ElasTensor.git\ncd ElasTensor\npip install -e .\n```\n\n## Basic Usage\n\n\n### Initialize deformator with a structure file\n\n```python\nfrom elastensor.deformator import Deformator\n\n\n# Initialize deformator with a structure file\ndeformator = Deformator(\nstructure_file=\"POSCAR\",\namplitude=0.05,\nmode=\"strain-energy\",\nthird_order=False\n)\n\n# Generate deformed structures\ndeformator.generate()\n\n# Write deformed structures to VASP input files\ndeformator.write_structures(code_format=\"vasp\")\n```\n\n\n## License\n\nThis project is licensed under the MIT License. See the [LICENSE](LICENSE) file for details.\n\n## Contributing\n\nContributions are welcome! Please feel free to submit a Pull Request.\n\n## Authors\n\n- Andres Mora (at00021@mix.wvu.edu)\n- Logan Lang (lllang@mix.wvu.edu)\n\n## Issues and Support\n\nFor bug reports and feature requests, please use the [GitHub issue tracker](https://github.com/romerogroup/ElasTensor/issues).\n",
    "bugtrack_url": null,
    "license": "MIT License\n        \n        Copyright (c) 2023 lllangWV\n        \n        Permission is hereby granted, free of charge, to any person obtaining a copy\n        of this software and associated documentation files (the \"Software\"), to deal\n        in the Software without restriction, including without limitation the rights\n        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n        copies of the Software, and to permit persons to whom the Software is\n        furnished to do so, subject to the following conditions:\n        \n        The above copyright notice and this permission notice shall be included in all\n        copies or substantial portions of the Software.\n        \n        THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n        SOFTWARE.",
    "summary": "A package designed to assist with the creation of 3rd order elastic constants from DFT",
    "version": "0.0.2",
    "project_urls": {
        "Changelog": "https://github.com/romerogroup/ElasTensor/CHANGELOG.md",
        "Homepage": "https://github.com/antelmor/ElasTensor",
        "Issues": "https://github.com/romerogroup/ElasTensor/issues",
        "Repository": "https://github.com/romerogroup/ElasTensor"
    },
    "split_keywords": [
        "dft",
        " elastic",
        " tensors",
        " vasp",
        " python"
    ],
    "urls": [
        {
            "comment_text": null,
            "digests": {
                "blake2b_256": "d0ec2772a5f03bbe90da10db665b5e423b69f0616a63f732f0671db23adce989",
                "md5": "3ad1073a4bce8831d62ac57ce5e82b24",
                "sha256": "38a53d124cfcf03e15420e60a394a7786dfb4712fdd05dc54c04936fd1731229"
            },
            "downloads": -1,
            "filename": "elastensor-0.0.2-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "3ad1073a4bce8831d62ac57ce5e82b24",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": ">=3.8",
            "size": 23222,
            "upload_time": "2025-02-14T19:28:45",
            "upload_time_iso_8601": "2025-02-14T19:28:45.377029Z",
            "url": "https://files.pythonhosted.org/packages/d0/ec/2772a5f03bbe90da10db665b5e423b69f0616a63f732f0671db23adce989/elastensor-0.0.2-py3-none-any.whl",
            "yanked": false,
            "yanked_reason": null
        },
        {
            "comment_text": null,
            "digests": {
                "blake2b_256": "fc461a89dce07f8cb65763255039bdf9cc6bcf58b87b363c2fced26e1605a535",
                "md5": "b9d23fe56f32d9e93bb857946e786854",
                "sha256": "1bd97443656634381a3ca72b9a582fc72ed391681be6da770f2b9aadb3305ea6"
            },
            "downloads": -1,
            "filename": "elastensor-0.0.2.tar.gz",
            "has_sig": false,
            "md5_digest": "b9d23fe56f32d9e93bb857946e786854",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": ">=3.8",
            "size": 25896,
            "upload_time": "2025-02-14T19:28:46",
            "upload_time_iso_8601": "2025-02-14T19:28:46.871251Z",
            "url": "https://files.pythonhosted.org/packages/fc/46/1a89dce07f8cb65763255039bdf9cc6bcf58b87b363c2fced26e1605a535/elastensor-0.0.2.tar.gz",
            "yanked": false,
            "yanked_reason": null
        }
    ],
    "upload_time": "2025-02-14 19:28:46",
    "github": true,
    "gitlab": false,
    "bitbucket": false,
    "codeberg": false,
    "github_user": "antelmor",
    "github_project": "ElasTensor",
    "github_not_found": true,
    "lcname": "elastensor"
}