Comments (5)
bdice
commented on August 23, 2024
Original comment by Vyas Ramasubramani (Bitbucket: vramasub, GitHub: vyasr).
@csadorf edit if you think there are other points to be made here.
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bdice
commented on August 23, 2024
Original comment by Vyas Ramasubramani (Bitbucket: vramasub, GitHub: vyasr).
@csadorf what checks would you want in place here? We mentioned checking dimensions and sanitizing to ensure numpy arrays, but aside from that I'm not sure what checks we could want. For the raw CIF coordinates we could also ensure that the coordinates are in fact fractional. I don't think there's a whole lot else we can check without being too restrictive though.
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bdice
commented on August 23, 2024
Original comment by Carl Simon Adorf (Bitbucket: csadorf, GitHub: csadorf).
I'm think that maybe want to test for NaNs and dimensions and that's it. Everything else may be out of scope.
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bdice
commented on August 23, 2024
Original comment by Vyas Ramasubramani (Bitbucket: vramasub, GitHub: vyasr).
Fixes issue #37 regarding frame setter safety
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bdice
commented on August 23, 2024
Original comment by Carl Simon Adorf (Bitbucket: csadorf, GitHub: csadorf).
Merged in sanitize_writers (pull request #39)
Fixes issue #37 regarding frame setter safety
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Related Issues (20)
- Host documentation on ReadTheDocs
- Enable installation through pip and conda HOT 2
- Add GitHub CODEOWNERS / PR, Issue templates
- Trajectory attribute for all box objects HOT 2
- Test for trajectory with varying number of particles per frame
- Old Links HOT 6
- Box regularization yields wrong orientations HOT 2
- __main__ entry point for file conversion HOT 3
- Enable/read user defined logged quantities from GSD files. HOT 4
- Add option to explicitly set number of dimensions on read/write (specific use case: DCD) HOT 2
- Use types and typeid properties consistent with HOOMD HOT 4
- Refactor and test hoomd snapshot functions in the Frame and Trajectory class
- Make FrameData private and merge _RawFrameData and FrameData
- Update GSD reader/writer for GSD 2.0 HOT 1
- Add badges for PyPI / conda-forge, etc.
- Modernize DCD Reader's use of NumPy
- Update usage of `read_frame` when reading hoomd trajectories
- CI deploy key not enabled for this repository
- Support GSD 3.0
- Refactor GSD into a hard/soft dependency HOT 7
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