Managing Python Packages on an HPC Cluster
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This workshop will go into the different ways python packages can be managed in a cluster environment using conda and python virtual environments both in batch mode from the command line and with Jupyter Notebooks and Jupyter Lab on the cluster. The examples will be run on the GMU HOPPER Cluster.
Numpy - a Python Library
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Numpy is a python package that leverages types and compiled C code to make many math operations in Python efficient. It is especially useful for matrix manipulation and operations.
Official Documentation for PyTorch and NumPy
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The official documentation for PyTorch, a machine learning tensor-based framework, and NumPy, which allows for support for ndarrays which is useful to make tensors when implementing NNs. Both libraries can be installed with pip.
DeepChem
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DeepChem is an open-source library built on TensorFlow and PyTorch. It is helpful in applying machine learning algorithms to molecular data.