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Python.org

Python is a high-level, general-purpose programming language. It is useful for scientific programming, data science, and can be used within Jupyter Notebooks.

Python.org website.

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  1. MolSSI Python Data and Scripting

    Courses|' 20 Apr 2022

    The MolSSI Python Data and Scripting hands-on course is designed for students who are currently involved in, or planning to start computational chemistry research.

    https://nanohub.org/courses/MolSSI_Python

  2. MRS Computational Materials Science Tutorial

    Tools | 04 May 2022 | Contributor(s):: Panayotis Thalis Manganaris, Saaketh Desai, Arun Kumar Mannodi Kanakkithodi

    Hands-on guide to the development of statistical models useful for materials design using python, sklearn, tensorflow, and intel extensions.

  3. Navid Mohammad Imran

    I am a Phd student at the Computer Science department in University of Memphis.

    https://nanohub.org/members/135563

  4. Near-field radiation transport between two planes

    Tools | 28 Aug 2012 | Contributor(s):: Majid alDosari, Greg Walker

    Calculates the radiation exchange between two parallel half-spaces

  5. NEMO5 Tutorial 4D: NEMO5 Python Solvers

    Online Presentations | 17 Jul 2012 | Contributor(s):: Daniel F Mejia

    This tutorial presents a brief introduction to PythonSolvers, a way to expand NEMO5 functionality using Python. Basic principles and a walk through are presented.

  6. Nicole Shuman

    Nicole is currently pursuing her graduate degree in Materials Science and Engineering from the University of Florida (expected Dec. 2022 graduation). She graduated from the University of...

    https://nanohub.org/members/277421

  7. OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures

    Downloads | 16 Aug 2021 | Contributor(s):: Olivia M. Pavlic, Austin D. Fatt, Gregory T. Forcherio, Timothy A. Morgan, Jonathan Schuster

    OctopusPY is a Python package supporting manipulation and analytic processing of electronic band structure data generated by the density functional theory (DFT) software Octopus. In particular, this package imports Octopus-calculated band structure for a given material and...

  8. Pilling-Bedworth Ratio Calculator

    Tools | 15 Apr 2022 | Contributor(s):: Zachary D McClure, Alejandro Strachan

    Query unit cell structures from the Materials Project and calculate Pilling-Bedworth Ratio between metal and oxides

  9. Polymer Genetic Algorithm

    Tools | 05 Nov 2021 | Contributor(s):: Joseph D Kern

    Generalized genetic algorithm designed for materials discovery.

  10. Python Tutor

    Collections | 21 May 2021 | Posted by Tanya Faltens

    https://nanohub.org/members/29294/collections/ncn-ure

  11. Python Tutor

    Collections | 10 Oct 2021 | Posted by Shih-Hsin Huang

    https://nanohub.org/members/341674/collections/language

  12. Recursive algorithm for NEGF in Python GPU version

    Downloads | 02 Feb 2021 | Contributor(s):: Ning Yang, Tong Wu, Jing Guo

    This folder contains two Python functions for GPU-accelerated simulation, which implements the recursive algorithm in the non-equilibrium Green’s function (NEGF) formalism. Compared to the matlab implementation [1], the GPU version allows massive parallel running over many cores on GPU...

  13. Roger French

    Roger H. French is the F. Alex Nason Professor in the Department of Materials Science and Engineering in the Case School of Engineering, Case Western Reserve University, Cleveland, Ohio. He has...

    https://nanohub.org/members/81411

  14. Running a Python 3 Script in a nanoHUB Jupyter Notebook

    Online Presentations | 01 May 2020 | Contributor(s):: Tanya Faltens

    This tutorial will show you how to create and run Python 3 code in a Jupyter notebook, rather than creating and running a Python script. We are working along with Chapter 1.8 “Writing a program” in the Python for Everybody course. In this lesson they execute a Python script that...

  15. sayedul islam

    https://nanohub.org/members/301108

  16. Scientific Computing with Python

    5.0 out of 5 stars 

    Online Presentations | 24 Oct 2004 | Contributor(s):: Eric Jones, Travis Oliphant

    INSTRUCTORS: Eric Jones and Travis Oliphant. Sunday, October 24, 9:00 a.m. - 5:00 p.m. Room 322, Stewart Center Python has emerged as an excellent choice for scientific computing because of its simple syntax, ease of use, and elegant multi-dimensional array arithmetic. Its interpreted...

  17. Scientific Data Visualization using Python

    0.0 out of 5 stars 

    Online Presentations | 09 Jun 2022 | Contributor(s):: Jessica Nash, Ashley Ringer McDonald

    This lecture looks at scientific data visualization using matplotlib, plotly, and visulizing molecular structures using scientific NGLView.

  18. Sebastian Rivas

    https://nanohub.org/members/296706

  19. Stretching simulation of an alpha-helical protein domain

    0.0 out of 5 stars 

    Tools | 10 Jan 2011 | Contributor(s):: Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman

    Uses steered molecular dynamics (SMD) to apply a tensile load to the ends of a molecule (such as an alpha-helical protein domain)

  20. SVR Machine Learning Workshop

    0.0 out of 5 stars 

    Tools | 05 Aug 2022 | Contributor(s):: Davis McGregor

    Introductory tutorial on support vector regression (SVR) machine learning, cross validation, and hyperparameter tuning.