#267

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Build # #267

Build Type

push

coveralls-python

Committed by

web-flow

Commit Message

Added missing basis premultiplier to B^{-1} matrix (#99)

According to the cited work

> Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, and Rickard Armiento. Crystal structure representations for machine learning models of formation energies. International Journal of Quantum Chemistry, 115(16):1094–1101, 8 2015. doi:10.1002/qua.24917.

(page 1098, eqn. 24)

the matrix should be multiplied by the basis vector to form a row vector, so you get a real number in the sine argument.

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94.62

/opt/hostedtoolcache/Python/3.7.15/x64/lib/python3.7/site-packages/dscribe/descriptors/soap.py

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The file "/opt/hostedtoolcache/Python/3.7.15/x64/lib/python3.7/site-packages/dscribe/descriptors/soap.py" isn't available on github. Either it's been removed, or the repo root directory needs to be updated.

SINGROUP / dscribe / #267

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