Fold proteins in parallel using Parsl.
Supported folding methods:
To install the package, run the following command:
git clone [email protected]:ramanathanlab/parslfold.git
cd parslfold
pip install -U pip setuptools wheel
pip install -e .To install the package on Polaris@ALCF, run the following commands:
module use /soft/modulefiles; module load condaFollow the full installation instructions above, and install torch via:
pip install torchTODO
For development, it is recommended to use a virtual environment. The following commands will create a virtual environment, install the package in editable mode, and install the pre-commit hooks.
python -m venv venv
source venv/bin/activate
pip install -U pip setuptools wheel
pip install -e '.[dev,docs]'
pre-commit installTo test the code, run the following command:
pre-commit run --all-files
tox -e py310