ReactionDataset: dftd3 with multiple stoichiometries #535
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added 5 commits
January 3, 2020 12:14
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Description
For now we compute dftd3 for all stoichiometries even if leads to more computation. As dftd3 is cheap this is a reasonable tradeoff until the logic can be formalized to make this step easier. This PR also reworks and expands some test cases to avoid numerical errors.
Changelog description
Allows dftd3 to be computed for all stoichiometries rather than just defaults. Fixes #527.
Status