FIX: Database.write should raise if one of the specified values is not entered. #117
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+1 for tests revealing breakages. FileExistsError was introduced in Python 3.3. |
…t entered Closes #94. This handles cases where `if_exists` is passed a string that is not in ['raise', 'overwrite', 'rename']. In that case, we should raise rather than overwrite.
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richardotis
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Looks good to merge pending tests. |
bocklund
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…phad#117) * Breaking changes for the internal API * Refactor `calculate_thermochemical_error` to `calculate_non_equilibrium_thermochemical_probability` * `calculate_non_equilibrium_thermochemical_probability` be based on PhaseRecords and use `calculate_` shadow function (performance). * Don't instantiate `norm` objects when calculating `logpdf`. It's faster and we can broadcast over different standard deviations. Do this for both thermochemical probability and ZPF error.
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Closes #94.
This handles cases where
if_existsis passed a string that is not in ['raise', 'overwrite', 'rename']. In that case, we should raise rather than overwrite.