HDF5 parameters for chunking and cache size#1240
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oerc0122
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Jun 10, 2026
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Looks good, a few stylistic things and some failing tests.
| f"{self.chemical_system.name} which has " | ||
| f"{self.chemical_system.total_number_of_atoms} atoms." | ||
| ) | ||
| def clone(self) -> _PeriodicConfiguration: |
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These probably want to be typing_extensions.Self
| list[list[int]] | ||
| A list of atom index lists, one per molecule instance. | ||
| """ | ||
| return reduce(list.__add__, chemical_system.clusters.values(), []) |
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more_itertools.flatten as noted above.
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| grouped_indices = reduce( | ||
| list.__add__, self._chemical_system.clusters.values(), [] | ||
| ) |
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| grouped_indices = reduce( | ||
| list.__add__, self._chemical_system.clusters.values(), [] | ||
| ) |
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| for widget in self._layout.children(): | ||
| if issubclass(widget, QWidget): | ||
| if isinstance(widget, QWidget): |
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Slightly concerning we never caught this.
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I am going to make minor changes to add some control over |
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Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com> Signed-off-by: Maciej Bartkowiak <108934199+MBartkowiakSTFC@users.noreply.github.com>
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Description of work
As mentioned in #1162, on certain platforms (especially using cloud storage) it may be necessary to use different chunking scheme, HDF5 drivers or HDF5 cache size. This PR is meant to let the users control the HDF5 parameters so we can try out different parameter combinations easily.
Fixes
ChemicalSystemcreation in subprocesses.ChemicalSystemfromConfigurationclasses.To test
All tests must pass.
Manual testing of CLI and GUI is recommended.