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* sourcing output code from master to this branch * sourcing output code from master to this branch * Update from master * source from master * update from master * changing enumeration of valence electrons (the `valences` method does not exactly what I thought it did. I still think its a helpful function to have but not what I need here) * added "to_dict" method to JDFTXOutfile * adding `JDFTXOutfileSlice` to "test_dict_repr" in "test_repr_out.py" * removing fatal error from retrieving t_s from a JOutStructure that is None * Correction for ruff - PLC0206 (Extracting value from dictionary without calling `.items()`) - This does not appear in my local pre-commit (which I believe is running correctly) but started causing the "lint" action to fail starting around 11/22 (along with other failures from unrelated pre-existing parts of pymatgen) * We found some weird behavior when trying to export the JDFTXOutfile object to a mongo-db. A lot of the mystery in this output module was in how properties were being forced into memory through getattr, so here all properties are now attributes set up in post_init , get getatr is no longer explicitly defined (this also takes up a lot less lines to make reviewing easier). The only exception is charges and magnetic_moments for JOutStructure * adding **kwargs for JOutStructure for flexibility * Partial cleanup of tests * Partial cleanup of tests * Partial cleanup of tests * Adding "structure" attribute to JOutStructure for convenient way to avoid any issues with using a JOutStructure in place of a Structure, adding eigenvals and bandProjections to JDFTXOutputs * fixes for trajectory * fix "structure" attribute being initialized as a JOutStructure * old updates * Changing all "zopen" to just "open" due to an error raised when monty.io tries to raise an "EncondingWarning", changing the dump files dir to be a fixture that creates itself, yields the path, and then removes itself (parts after a "yield" only run once the test using the fixture has finished) * missing updated from master * Oversight that causes ionic positions from previous strucure to be passed incorrectly --------- Co-authored-by: Matthew Horton <mkhorton@users.noreply.github.com> Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com>
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