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SETCA 2019

MolSSI Workshop

On May 15-16, 2019, immediately preceding SETCA 2019, we will be hosting a MolSSI Scientific Programming Workshop at UTK.

Due to overwhelming interest, the MolSSI workshop is full, and we will be unable to accept additional workshop registrations.

The Molecular Sciences Software Institute (MolSSI) is an NSF-funded institute whose goals are to improve software, education, and training in the computational molecular sciences. The MolSSI will offer a scientific programming workshop at SETCA 2019 designed for undergraduate students who are currently involved in, or planning to start computational chemistry research. This workshop is designed to help students develop practical programming skills that will benefit their undergraduate research. The workshop will take students through introductory programming and scripting with Python to version control and sharing their code with others. NO prior programming experience is required. The workshop will cover topics such as:

  • Reading and writing files
  • File manipulation and parsing
  • Analyzing and graphing data
  • Creating command line programs from Python scripts
  • Basic troubleshooting
  • Version control with git
  • Sharing code on GitHub
The workshop will consist of three individual sessions. Session 3 will be a more advanced session covering topics including Git and Github, building a python module, and testing. Students who already have basic python programming skills are welcome to sign up for only Session 3. All workshop participants are encouraged to participate in all aspects of SETCA 2019.

No additional fee is required to attend the MolSSI workshop. Scheduling information is tentatively available. If you have any questions regarding the workshop, please contact the organizer, Prof. Ashley R. McDonald, at

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