Automation framework for DL_MONTE and DL_POLY molecular simulations
Project description
dltools
Automation framework for DL_MONTE and DL_POLY molecular simulations.
Installation
pip install dltools
Note on dlmontepython
dltools.MonteData requires dlmontepython, which is distributed by the DL_MONTE project (STFC/CCP5) and is not available on PyPI. Install it separately from the DL_MONTE GitLab before using MonteData:
pip install git+https://gitlab.com/dl_monte/dlmontepython.git
Or locate it bundled with your DL_MONTE installation (e.g. on Archer2).
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