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GPUMD and LAMMPS helper functions for thermal computations
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AlexGabourie/thermo
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This repository is a collection of calculations or data processing functions that I find myself needing for thermal property calculations. The code is fairly specific to my research, but there may be some functions that are worth something to someone else. With this repo, I can install the code in a virtual environment and always have access to these tools. Documentation: https://thermomd.readthedocs.io/en/latest/ Installation Notes: Use the following command: pip install git+ssh://git@github.com/AlexGabourie/thermo.git or pip install git+https://github.com/AlexGabourie/thermo.git This should install all of the dependencies and the thermo package in the virtual environment. Install debegging: - If pyfftw fails to install, run the following line to install it: sudo apt-get install libfftw3-dev libfftw3-doc - If you get an error like: 'Failed building wheel for subprocess32,' run the following: sudo apt-get install python-dev
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GPUMD and LAMMPS helper functions for thermal computations
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