| Name | mkite-vasp JSON |
| Version |
24.9.5
JSON |
| download |
| home_page | None |
| Summary | mkite_vasp is a plugin to execute VASP calculations using mkite |
| upload_time | 2024-09-05 17:53:55 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | None |
| keywords |
workflow
materials-science
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# mkite_vasp
`mkite_conformer` is a plugin that helps running DFT calculations using [VASP](https://vasp.at/).
The plugin uses [pymatgen](https://github.com/materialsproject/pymatgen) and [custodian](https://github.com/materialsproject/custodian) to create the VASP inputs using Python, as well as running and monitoring the VASP calculation.
As an example, this plugin implements recipes such as relaxation and single-point calculations.
## Documentation
General tutorial for `mkite` and its plugins are available in the [main documentation](https://mkite.org).
Complete API documentation is pending.
## Installation
To install `mkite_vasp`, use pip:
```bash
pip install mkite_vasp
```
Alternatively, for a development version, clone this repo and install it in editable form:
```bash
pip install -U git+https://github.com/mkite-group/mkite_vasp
```
## Contributions
Contributions to the entire mkite suite are welcomed.
You can send a pull request or open an issue for this plugin or either of the packages in mkite.
When doing so, please adhere to the [Code of Conduct](CODE_OF_CONDUCT.md) in the mkite suite.
The mkite package was created by Daniel Schwalbe-Koda <dskoda@ucla.edu>.
### Citing mkite
If you use mkite in a publication, please cite the following paper:
```bibtex
@article{mkite2023,
title = {mkite: A distributed computing platform for high-throughput materials simulations},
author = {Schwalbe-Koda, Daniel},
year = {2023},
journal = {arXiv:2301.08841},
doi = {10.48550/arXiv.2301.08841},
url = {https://doi.org/10.48550/arXiv.2301.08841},
arxiv={2301.08841},
}
```
## License
The mkite suite is distributed under the following license: Apache 2.0 WITH LLVM exception.
All new contributions must be made under this license.
SPDX: Apache-2.0, LLVM-exception
LLNL-CODE-848161
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"description": "# mkite_vasp\n\n`mkite_conformer` is a plugin that helps running DFT calculations using [VASP](https://vasp.at/).\nThe plugin uses [pymatgen](https://github.com/materialsproject/pymatgen) and [custodian](https://github.com/materialsproject/custodian) to create the VASP inputs using Python, as well as running and monitoring the VASP calculation.\nAs an example, this plugin implements recipes such as relaxation and single-point calculations.\n\n## Documentation\n\nGeneral tutorial for `mkite` and its plugins are available in the [main documentation](https://mkite.org).\nComplete API documentation is pending.\n\n## Installation\n\nTo install `mkite_vasp`, use pip:\n\n```bash\npip install mkite_vasp\n```\n\nAlternatively, for a development version, clone this repo and install it in editable form:\n\n```bash\npip install -U git+https://github.com/mkite-group/mkite_vasp\n```\n\n## Contributions\n\nContributions to the entire mkite suite are welcomed.\nYou can send a pull request or open an issue for this plugin or either of the packages in mkite.\nWhen doing so, please adhere to the [Code of Conduct](CODE_OF_CONDUCT.md) in the mkite suite.\n\nThe mkite package was created by Daniel Schwalbe-Koda <dskoda@ucla.edu>.\n\n### Citing mkite\n\nIf you use mkite in a publication, please cite the following paper:\n\n```bibtex\n@article{mkite2023,\n title = {mkite: A distributed computing platform for high-throughput materials simulations},\n author = {Schwalbe-Koda, Daniel},\n year = {2023},\n journal = {arXiv:2301.08841},\n doi = {10.48550/arXiv.2301.08841},\n url = {https://doi.org/10.48550/arXiv.2301.08841},\n arxiv={2301.08841},\n}\n```\n\n## License\n\nThe mkite suite is distributed under the following license: Apache 2.0 WITH LLVM exception.\n\nAll new contributions must be made under this license.\n\nSPDX: Apache-2.0, LLVM-exception\n\nLLNL-CODE-848161\n",
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