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Formation energy calculator #16

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merged 3 commits into from
Aug 19, 2024

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xivh
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@xivh xivh commented Aug 16, 2024

  • add formation energy calculator
  • add a temporary test for one of my binary data sets

Questions

  • should the calculator store a CompositionConverter inside of it? right now it requires parametric compositions
  • how should I do more extensive testing?

@xivh xivh force-pushed the FormationEnergyCalculator branch from a5424e4 to fae6f72 Compare August 16, 2024 22:26
@bpuchala
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Please do PRs to the 2.X branch, not main.

@bpuchala
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@xivh Thanks for this! I ended up merging it, then modifying it. Because the test data wasn't there I made a very simple test. I would be happy to add more test cases, but perhaps we can just hard code a few of the test energies in the test method.

@bpuchala bpuchala merged commit ef6dc42 into prisms-center:main Aug 19, 2024
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2 participants