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validation_eem_acks2_reaxff Public
A reference implementation of the charge models in ReaxFF for validation purposes
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Created a pull request in ESSS/pytest-regressions that received 25 comments
NDArraysRegressionFixture: regression on arrays with arbitrary shape.
Fixes #71 This is a first attempt, including unit tests. Also some minor issues in DataFrameRegressionFixture were fixed, which was used as a start…
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theochem/iodata
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ESSS/pytest-regressions
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Created an issue in ESSS/pytest-regressions that received 4 comments
num_regression with storage in NPZ files?
It would be useful to store numerical results in NPZ files, because these files can contain arrays with arbitrary shapes. Also for large arrays, th…
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