Introducing programming to undergraduate chemists: and the tools we’ve developed to help them
the
pythoninchemistry
project.
VICEPHEC18
— 2018/08/24
DOI:
10.6084/m9.figshare.6990224
Andrew R. McCluskey
PhD Student/Tutor/Demonstrator @ Uni Bath
arm61@bath.ac.uk
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arm61.github.io/talks/vicephec18
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pythoninchemistry.org
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A talk of two halves:
Python in UG chemistry tutorials
Open-source teaching tools
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pythonintutorials
Using
programming
as a chemistry teaching tool
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who?
First year natural science students
Mixture of chem/phys and bio/chem
how?
Jupyter
notebooks provides a user-friendly environment
Students can access the notebooks online via MyBinder
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why?
Programming requires the mathematics to be
broken down
Can provide instantenous feedback in problem based learning
example
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but is it worthwhile?
Does it improve engagement?
Will it foster transferable skills?
Do the students like it?
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informal feedback
Students appear anecdotally engaged during tutorials
Tutorial students attached modified notebooks to
help
emails
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tools we've developed
Bath has dedicated computational chemistry labs
Needed a tool to introduce molecular dynamics/Monte-Carlo
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pylj
Open-source, Python library to
engage
students in classical atomistic simulation
Can be used to introduce molecular dynamics or Monte-Carlo simulation
Or used to show how simulation can describe physical systems
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pylj
Paper in
Journal of Open-Source Education, 1(2), 19. DOI: 10.21105/jose.00019
MIT Licence; source code available on
GitHub
Bath physics PDRA
forked
it to make pysing
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example
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Try pylj out
Molecular dynamics -
pythoninchemistry.org/pylj/md
Monte Carlo -
pythoninchemistry.org/pylj/mc
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how to find out more
Check out
pythoninchemistry.org
Utilise tools like
Jupyter notebooks
Engage students to analyse data programmatically
Come have a chat!
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acknowledgements
Benjamin J. Morgan
Fiona Dickinson
Stephen Bromfield
Ian Thompson
James Grant
Karen J. Edler
Stephen C. Parker
University of Bath Travel Fund for Teaching Development
RSC Tertiary Education Group Bursary
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pythoninchemistry.org
Sadie, my dog