Installation Guide¶
Requirements¶
EMLE-Bespoke requires:
Python 3.8 or later
PyTorch 2.0 or later
NumPy
OpenMM
Loguru
Installation Methods¶
From PyPI¶
The easiest way to install EMLE-Bespoke is via pip:
pip install emle-bespoke
From Source¶
To install EMLE-Bespoke from source:
git clone https://github.com/your-username/emle-bespoke.git
cd emle-bespoke
pip install -e .
Development Installation¶
For development, install additional dependencies:
pip install -e ".[dev]"
This will install additional packages needed for development:
pytest
black
isort
flake8
sphinx
sphinx-rtd-theme
Verifying Installation¶
To verify your installation:
import emle_bespoke
print(emle_bespoke.__version__)