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Best Practices Workshop at University at Buffalo

December 16, 2019 1097 views
Event Start Date:
January 25, 2020
Event End Date:
January 26, 2020
Event Venue:
CAPEN 201 A

MolSSI will hold a Best Practices Workshop at The University at Buffalo on January 25 and 26, 2020. This workshop is offered at no cost to attendees and will be held in CAPEN 201 A.

MolSSI best practices provide a starting point for software development operations, and ensure that code is reliable and reproducible while decreasing long-term maintenance. At the end of this workshop, participants will have a sample Python package in GitHub repository which employs MolSSI Best Practices.

This workshop is targeted at graduate students and post docs in the computational molecular sciences (CMS) who have experience with python programming, but is open to any interested researcher.

This course is taught in the Python programming language and includes the following topics:

  • Conda and Python environments
  • Structuring a Python project
  • Version control using git
  • Code collaboration and GitHub workflows
  • Online code repositories such as GitHub
  • Code coverage
  • Continuous integration using Travis-CI
  • Documentation tools

Requirements:
Participants should bring their laptops. This workshop is for people who already have experience in the Python programming language, and would like to learn how to develop their scripts into packages others can use.  Students should be familiar with the Python language and with the Bash shell.

Registration:
To register for this workshop, fill out the form here.

Upcoming Events

  • 2021 MolSSI Interoperability Workshop at ONLINE

    Event Start Date:June 14, 2021Event End Date:June 16, 2021Event Venue:ONLINEIn 2017, the MolSSI held an Interoperability Workshop during which we asked the community to clarify current needs for interoperability among

    June 14, 2021 – June 16, 2021
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T. Daniel Crawford (Virginia Tech)
Cecilia Clementi (Rice University)
Robert Harrison (Stony Brook University)
Teresa Head-Gordon (U.C. Berkeley)
Shantenu Jha (Rutgers University)
Anna Krylov (U. Southern California)
Theresa Windus (Iowa State University)
Dominika Zgid (U. Michigan)

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NSFLogoThe MolSSI is supported by the U.S. National Science Foundation through grant number OAC-1547580.

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