We cover the following topics
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Python and scripting basics: Setting up jupyter, python basics a. Scripting vs. Writing a complete program b. Setting up jupyter lab, connecting to a remote jupyter server c. Why use environments + Conda environments (saving and sharing environments via YAML files) d. Python basics: variable assignment + scope, conditionals, looping + logic flow, functions
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Python pt. 2: Pandas, Numpy and Plots a. Storing data: csv, hd5 vs. SQL databases b. Read data into pandas c. Manipulating data + stats d. Plotting dataframe contents
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Git and how to fix it when you break things a. Version control systems b. Local git vs. Github: cloning repos c. Tracking changes and branching d. Pushing changes e. Git strategies: Git Flow
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HPC basics + DFT workflow a. Rdkit, CClib, ASE b. Build toy model with scikit learn i. Linear ii. SVM c. Solubility challenge script
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Misc topics a. Goodvibes/DBSTEP b. AQME c. DFT Workflow