https://github.com/cjowen1/catomistic
Flexible python code to accelerate the application of foundation force fields for their use in surface science and catalysis.
https://github.com/cjowen1/catomistic
force-fields machine-learning surface-science
Last synced: 9 months ago
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Flexible python code to accelerate the application of foundation force fields for their use in surface science and catalysis.
- Host: GitHub
- URL: https://github.com/cjowen1/catomistic
- Owner: cjowen1
- License: other
- Created: 2025-04-05T20:21:04.000Z (about 1 year ago)
- Default Branch: main
- Last Pushed: 2025-05-07T19:05:44.000Z (about 1 year ago)
- Last Synced: 2025-07-21T06:12:25.347Z (10 months ago)
- Topics: force-fields, machine-learning, surface-science
- Language: Python
- Homepage:
- Size: 62.5 KB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# Catomistic
A package for atomistic simulations and machine learning in catalysis and surface chemistry. This code is actively being developed, as of May 07, 2025, by Cameron J. Owen.
## Project Structure
```
catomistic/
├── src/
│ └── catomistic/ # Main package code
│ ├── core/ # Core functionality
│ ├── models/ # ML models
│ └── utils/ # Utility functions
├── tests/ # Test files
├── examples/ # Example notebooks and scripts
├── docs/ # Documentation
├── pyproject.toml # Package configuration
└── README.md
```
## Installation
### Basic Installation
```bash
pip install .
```
### Development Installation
For development, install with additional tools:
```bash
pip install -e ".[dev]"
```
### With Visualization Support
To install with visualization support:
```bash
pip install -e ".[viz]"
```
### Documentation Development
To install with documentation tools:
```bash
pip install -e ".[docs]"
```
### Full Installation (All Features)
To install with all optional dependencies:
```bash
pip install -e ".[dev,viz,docs]"
```
## Requirements
- Python >=3.9
- PyTorch >=2.0.0
- Other dependencies are handled automatically by pip
## Development
1. Clone the repository:
```bash
git clone https://github.com/cjowen1/catomistic.git
cd catomistic
```
2. Create a virtual environment (recommended):
```bash
python -m venv venv
source venv/bin/activate # On Windows: venv\Scripts\activate
```
3. Install development dependencies:
```bash
pip install -e ".[dev]"
```
4. Run tests:
```bash
pytest
```
5. Run tests with coverage:
```bash
pytest --cov=catomistic
```
6. Build documentation:
```bash
cd docs
make html
```
## Contributing
1. Fork the repository
2. Create a feature branch
3. Make your changes
4. Run tests and ensure they pass
5. Submit a pull request
## License
MIT License