Add ASE plugin support #150
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Hey Luuk, Thanks for the addition! Do you think it would be possible to add a test or give me an example on how this would be used so I could add a test? |
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I have added a few tests. Let me know if you'd like any more to be added! (Usage, by the way, is as simple as installing the package—might need to reinstall existing editable installations for the entry point to get picked up—and then using |
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@lkkmpn That is a great addition! Thanks for including it. LGTM. |
PythonFZ
approved these changes
Nov 26, 2024
BenchmarkWrite: Varying number of imagesWrite: Varying number of atomsRead: Varying number of imagesRead: Varying number of atoms |
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This PR adds ASE plugin support, so that
ase.io.readandase.io.writecan also operate on ZnH5MD files. Probably most useful in a visualization context, asase gui atoms.h5also works.Note that there are some performance issues in ASE regarding reading a single index from a large file which currently affect for instance
ase.io.read('atoms.h5', index=0)but notznh5md.IO('atoms.h5')[0]. See the related issue on ASE's repository for more details.