Add test trajectories

[rjoshi44]

Fixes #42

Changes made in this Pull Request:

• Added 3 test trajectories

PR Checklist

• Tests?
• Docs?
• CHANGELOG updated?
• Issue raised/referenced?

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 23.61%. Comparing base (2c98249) to head (b7e782f).
⚠️ Report is 11 commits behind head on main.

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[orbeckst]

You accidentally checked in a build directory: get rid of it git rm -r build

[orbeckst]

@rjoshi44 can you please remove the build directory from your PR, see above for how. thanks!

[orbeckst]

Thanks for the cleanup @rjoshi44 . Can you please move the files so that they correspond to the file paths in datafiles.py?

Check that you can do from python

import os.path
from basicrta.tests import datafiles

assert os.path.exists(datafiles.PDB_PAPE_1)
...

[orbeckst]

The pdbs and trajectories should be inside the tests/data/prestin directory and not in subdirectories (see datafiles.py).

[orbeckst]

The pdbs and trajectories should be inside the tests/data/prestin directory and not in subdirectories (see datafiles.py).

[orbeckst]

The pdbs and trajectories should be inside the tests/data/prestin directory and not in subdirectories (see datafiles.py).

[orbeckst]

The pdbs and trajectories should be inside the tests/data/prestin directory and not in subdirectories (see datafiles.py).

[orbeckst]

The pdbs and trajectories should be inside the tests/data/prestin directory and not in subdirectories (see datafiles.py).

[orbeckst]

The pdbs and trajectories should be inside the tests/data/prestin directory and not in subdirectories (see datafiles.py).

[orbeckst]

This file is 18 MB – why is this so much bigger? Is there a way to make it smaller??

[rjoshi44]

I have removed subdirectories and put all the pdb and xtc files in tests/data/prestin.

[rjoshi44]

The file pape3_20ns.xtc was larger than the others because its output was saved every 10 ps. I reduced the size for this file.

[rsexton2]

@rjoshi44 It looks like you added only pape2_20ns.xtc to tests/data/prestin but datafiles references pape1_20ns.xtc and pape3_20ns.xtc.
Can you add these trajectories or fix datafiles.py?