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The package looks great. However, when install this from source, it requires test data MDAnalysisTests to be installed by default.

This PR moves the demo data dependency to a new extra flag demo, to prevent the demo date fetching if no requested.

Changes made in this Pull Request:

  • Changed: MDAnalysisTests dependency to extra flag demo
  • Added: Test case for pip installation w/ extras flag (dry run only, just check the output for MDAnalysisTests strings)
  • Changed: Doc: Readme
  • Changed: Installation section from notebook example

PS: you can check the installation by:

# This contains no test data
pip install 'ermsfkit @ git+https://github.com/YaoYinYing/ermsfkit@depts-remove-demo-dep'

# This will install the test data `MDAnalysisTests`
pip install 'ermsfkit[demo] @ git+https://github.com/YaoYinYing/ermsfkit@depts-remove-demo-dep'

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated? No
  • Issue raised/referenced? No

@YaoYinYing YaoYinYing changed the title refact(dept): move test data to flag demo chore(dept): move test data to flag demo Oct 14, 2025
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