Fix filtering bug #337
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Fix filtering bug #337
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…urning a bool of the status (make it easier to fix errors in an interactive setting).
…stem in the jupyter notebook
…jupyter notebook .
…ization of a Record. Added tests.
…ystem rather than having to worry about passing around units to every function. This might be slightly non-ideal (I generally do not like global variables), but I think for the case of curation it might make the most sense given the hierarchical nature of construction and the need to validate at the level of properties.
… from partial charges (and rescaling)
…fixed small bugs in hdf5 writer. hdf5 writer now also includes property type, which should make it easier upon reading to know what a property represents and how to convert it to a desired set of units.
…t sufficiently unique due to saturation of rings in some cases.
…ords are actually are strings.
…DataModule. this has been fixed. A more direct test still is required to ensure it is being set.
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Pull Request Summary
As outline in issue #336, the element filter was not being set when the parameters were passed to the DataModule from the trainer.
this fixes the issue and puts in tests to ensure the filter is being set when accessed via the less direct pipeline (i.e. we previously had tests where this was being set at the dataset level, but not starting from the top level of "read_config_and_train"
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