Metadata-Version: 2.1
Name: aimnet
Version: 0.0.1
Summary: AIMNet Machine Learned Interatomic Potential
Home-page: https://github.com/isayevlab/aimnetcentral
Author: Roman Zubatyuk
Author-email: zubatyuk@gmail.com
Requires-Python: >=3.10,<4.0
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Dist: click (>=8.1.7,<9.0.0)
Requires-Dist: h5py (>=3.12.1,<4.0.0)
Requires-Dist: ignite (>=1.1.0,<2.0.0)
Requires-Dist: jinja2 (>=3.1.4,<4.0.0)
Requires-Dist: numba (>=0.60.0,<0.61.0)
Requires-Dist: numpy (<2.0)
Requires-Dist: omegaconf (>=2.3.0,<3.0.0)
Requires-Dist: pyyaml (>=6.0.2,<7.0.0)
Requires-Dist: requests (>=2.32.3,<3.0.0)
Requires-Dist: torch (>=2.5.0,<3.0.0)
Requires-Dist: wandb (>=0.18.5,<0.19.0)
Project-URL: Documentation, https://isayevlab.github.io/aimnetcentral/
Project-URL: Repository, https://github.com/isayevlab/aimnetcentral
Description-Content-Type: text/markdown

# aimnetcentral

[![Release](https://img.shields.io/github/v/release/isayevlab/aimnetcentral)](https://img.shields.io/github/v/release/isayevlab/aimnetcentral)
[![Build status](https://img.shields.io/github/actions/workflow/status/isayevlab/aimnetcentral/main.yml?branch=main)](https://github.com/isayevlab/aimnetcentral/actions/workflows/main.yml?query=branch%3Amain)
[![codecov](https://codecov.io/gh/isayevlab/aimnetcentral/branch/main/graph/badge.svg)](https://codecov.io/gh/isayevlab/aimnetcentral)
[![Commit activity](https://img.shields.io/github/commit-activity/m/isayevlab/aimnetcentral)](https://img.shields.io/github/commit-activity/m/isayevlab/aimnetcentral)
[![License](https://img.shields.io/github/license/isayevlab/aimnetcentral)](https://img.shields.io/github/license/isayevlab/aimnetcentral)

AIMNet Machine Learned Interatomic Potential

- **Github repository**: <https://github.com/isayevlab/aimnetcentral/>
- **Documentation** <https://isayevlab.github.io/aimnetcentral/>

## Getting started with your project

First, create a repository on GitHub with the same name as this project, and then run the following commands:

```bash
git init -b main
git add .
git commit -m "init commit"
git remote add origin git@github.com:isayevlab/aimnetcentral.git
git push -u origin main
```

Finally, install the environment and the pre-commit hooks with

```bash
make install
```

You are now ready to start development on your project!
The CI/CD pipeline will be triggered when you open a pull request, merge to main, or when you create a new release.

To finalize the set-up for publishing to PyPI or Artifactory, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/publishing/#set-up-for-pypi).
For activating the automatic documentation with MkDocs, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/mkdocs/#enabling-the-documentation-on-github).
To enable the code coverage reports, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/codecov/).

## Releasing a new version

- Create an API Token on [PyPI](https://pypi.org/).
- Add the API Token to your projects secrets with the name `PYPI_TOKEN` by visiting [this page](https://github.com/isayevlab/aimnetcentral/settings/secrets/actions/new).
- Create a [new release](https://github.com/isayevlab/aimnetcentral/releases/new) on Github.
- Create a new tag in the form `*.*.*`.
- For more details, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/cicd/#how-to-trigger-a-release).

---

Repository initiated with [fpgmaas/cookiecutter-poetry](https://github.com/fpgmaas/cookiecutter-poetry).

