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ENH: hyperplane() improvements and calculate() parameter vectorization #274
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…e groups of parameters
…e groups of parameters
…ycalphad into vectorize-parameters
…ow the candidate hyperplane
… value is specified
bocklund
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Apr 21, 2020
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This looks great.
Beyond just doing vectorized calculations internally for something like ESPEI, this has meaningful implications to giving a faster API to do the post-processing and UQ calculations that are done by PDUQ, given a Markov chain of parameter samples.
…transposition error
…inate for the symbol names
bocklund
approved these changes
Jul 1, 2020
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obj_parameters_2d
function toPhaseRecord
, which allows broadcasting an array of degrees of freedom against an array of parameters.hyperplane
for performance to use the system memory allocator, instead of Python, to create arrays.hyperplane
is now anogil
function.hyperplane
uses the fact that points above the candidate hyperplane at a given iteration can never be on the solution hyperplane. This means we only need to compute driving forces for points below the candidate hyperplane.calculate
now supports a vector of parameters (dict of equal-length lists) as an argument. An extra dimension is created in the output Dataset to accommodate this. For the case of single-valued parameters, the extra dimension is omitted in the output for backwards compatibility. There's now a data array calledparam_values
with coordinates calledsamples
andparam_symbols
, where param_symbols is a coordinate with the parameter symbol names as strings