Guillaume Brunin

Moving the namespace pymatgen.io.lammps into external add-on package

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We are currently working on adding functionalities to the Lammps interface of pymatgen (see #2692, that will be closed soon). After discussion with @JaGeo, @davidwaroquiers, @ml-evs, and @gmrigna, we believe...

Optical and transport data as elemental pseudo-inverse contributions

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## Summary This is work done with @davidwaroquiers, @gpetretto and @gmrigna. The idea is to use the data from refractiveindex.info and the transport properties from the Materials Project to featurize...

Handling NaNs from ElementProperty

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When using an `ElementProperty` featurizer, some elemental data may not be present, e.g., the bulk modulus of Ga is not in the Ga `Element` of pymatgen. In such a case,...

I had segmentation faults when performing feature selection on very small datasets (typically for testing). Setting a random seed fixes this issue, and it's always nice to have this feature...

This could be added to other presets as well, let me know if you want me to do that. This is not backward-incompatible since it defaults to False.

This is more a pandas-related issue, but the fix is easy here. If you want to reproduce easily: ``` import numpy as np import pandas as pd from pymatgen.core import...

I have changed the structure of the code to better reflect the distinction between input and output parsers. Concerning the inputs, all the tests that were already there still pass,...