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Python interface and simulation control engine that will enable scripted control and better documentation of CP2K simulations in accord with the goals of the CSSI MoSDeF project.

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colinebunner/MoSDeF-CP2K-Writer

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cssi_cp2k

More information coming soon. Make a mosdef36 conda environment:

conda create -n mosdef36 -c mosdef -c conda-forge -c omnia python=3.6 mbuild foyer signac signac-flow pandas
conda activate mosdef36
conda install -c conda-forge openbabel  
pip install unyt

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Python interface and simulation control engine that will enable scripted control and better documentation of CP2K simulations in accord with the goals of the CSSI MoSDeF project.

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