Linux e chimica computazionale: comandi utili

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2021-02-17 11:46

Ciao a tutti! Condivido con voi una risorsa molto interessante (in inglese) su un'introduzione allo "Scientific Computing", di Éamonn D. Murray (Imperial College, London): Di seguito riporto l'indice:

There are currently sections on the following topics: Computer Systems Binary, Bits and Bytes Components High-Performance Computer Systems Internal Representation of Data Linux - 1. The Command line Using the Terminal Tab Completion Permissions Reading Files The Manual and man Command Wildcards IO Redirection History Other Useful Commands Linux - 2. More Advanced Use Editing Files The Bash Shell Remote Access Linux - 3. Useful Tools Version Control with Git Plotting Visualizing Atomic Structures Document Preparation with Latex Python - 1. The Basics Installing Python Using Python Hello World - Output Variables, Strings and IO Input Basic Types Mathematical Operations Compound Assignments More Advanced Math - Python Packages Branching - if statements Python Data Structures - Strings and Lists Loops - while and for statements More Compound Types - sets, tuples and dicts Functions Modules Coding Style Working with Files Python - 2. More Advanced Topics List Comprehensions Scope Classes Using Arguments in your Python Script Installing Additional Packages Virtual Environments Catching Exceptions Assert Gotchas Jupyter Installation Starting Jupyter Shortcuts and Cell Types Full List of Shortcuts Magics Numpy Installation Basic Usage A Simple Example Comparison with Built-In Python Useful Numpy Operations Matplotlib Installation A First Example with Pyplot A More Complex Example Further Reading Numerical Methods Root Finding Systems of Equations Interpolation Integration Matrix Diagonalization Fitting FFT Differential Equations Machine Learning

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