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Handling changes to the underlying matminer featurizers #103

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ml-evs opened this issue Oct 19, 2022 · 1 comment
Closed

Handling changes to the underlying matminer featurizers #103

ml-evs opened this issue Oct 19, 2022 · 1 comment

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@ml-evs
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ml-evs commented Oct 19, 2022

As discussed a bit on Teams, the latest matminer versions make several changes to featurizers that affect our presets, e.g.,

  • BondCenter definition changed in hackingmaterials/matminer@c177dd1
  • RadialDistributionFunction was flattened into several features with labels RDF [0.000-0.1000]A (that we previously handled manually).
  • Probably many more that did not end up affecting our tests.

My proposal to deal with this is

  1. Make a MODNet 0.1.13 release that includes the new pinned dependency files with versions that we know work with the old preset.
  2. Upgrade our dependencies and relax the tests so that we don't check for exact matches between the old DeBreuck2020 preset and what is currently available.
  3. Make a new "kitchen sink" preset that handles the matminer featurizers in their current state.
@ml-evs
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ml-evs commented Jan 10, 2023

This was completed in #101

@ml-evs ml-evs closed this as completed Jan 10, 2023
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