Generalization of the parameter-guessing procedure (beta) #112
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Log the optimum ARMC cycle in get_best() and overlay_descriptor()
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* Fixed and generalized the forcefield parameter guessing procedures (#100 and #112). * Log the optimum ARMC cycle in ``get_best()`` and ``overlay_descriptor()`` (#111). * Fixed an issue where certain ADF atom-subset-permutations were ignored (#110). * Aux error: Ensure that the summation over ``qm`` occurs row-wise (#108).
BvB93
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Jun 4, 2020
First version of #100. The API is now usable, though it's not fully integrated yet with the ARMC procedure.
BvB93
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that referenced
this pull request
Jun 4, 2020
* Fixed and generalized the forcefield parameter guessing procedures (#100 and #112). * Log the optimum ARMC cycle in ``get_best()`` and ``overlay_descriptor()`` (#111). * Fixed an issue where certain ADF atom-subset-permutations were ignored (#110). * Aux error: Ensure that the summation over ``qm`` occurs row-wise (#108).
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First version of #100.
The API is now usable, though it's not fully integrated yet with the ARMC procedure.