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A package to ease running some MD and DFT codes, particularly on the Imperial HPC.

Project description

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Project: https://github.com/chrisjsewell/atomic-hpc

A package to ease running some MD and DFT codes, particularly on the Imperial HPC.

Installation

As outlined at: https://wiki.imperial.ac.uk/display/HPC/Python

module load anaconda3/personal
anaconda-setup
pip install atomic-hpc

Example Use

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