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Speed up construction of the ClebschGordanProduct class and introduce a high default for param max_angular. #326

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jwa7 opened this issue Sep 18, 2024 · 0 comments
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Python Issues related to the Python API

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jwa7 commented Sep 18, 2024

Currently, construction of a ClebschGordanProduct object involves calculation of CG coefficients with wigners and then some processing, namely: real <-> complex conversion, reshaping into sparse/dense formats, and wrapping in metadata for storage in a TensorMap. While the computation itself is fast, the code for processing was inherited from (very) old versions of the CG code, and is slow and scales poorly with max_angular. Profiling and redesign of this part of the code is required and, once faster, introduce a high default value for max_angular (~ 30 - 50) to make usage of ClebschGordanProduct and wrapping classes more user friendly.

@jwa7 jwa7 added the Python Issues related to the Python API label Sep 18, 2024
@jwa7 jwa7 changed the title Speed up construction of the ClebschGordanProduct class and introduce a high default max_angular. Speed up construction of the ClebschGordanProduct class and introduce a high default for param max_angular. Sep 18, 2024
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