curl -sSL https://install.python-poetry.org | python3 - conda create -n acpype python=3.9 ambertools openbabel ocl-icd-system ipython gromacs=2019.1 -y # ocl-icd-system: case you have GPU conda activate acpype Setting ACPYPE git clone https://github.com/alanwilter/acpype.git cd acpype ...
master .github .vscode acpype docs ffamber_additions legacy recipe scripts tests .gitattributes .gitignore .pre-commit-config.yaml .readthedocs.yaml Acpype_API_Jupyter.ipynb CONTRIBUTING.md Dockerfile FUNDING.yml LICENSE MANIFEST.in NOTE.txt
OFFICIAL: AnteChamber PYthon Parser interfacE. Contribute to alanwilter/acpype development by creating an account on GitHub.