analytical second order derivatives (Hessians) - #15

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Commits on Jan 5, 2021

The new predictor `torchtools_hessian.GDMLPredict(...)` can evaluate second order
humeniuka
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8a22efd

Commits on Jan 16, 2021

When the comment line in an xyz file contains additional data fields, the energy label is read as the first float in the line
humeniuka
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c9bc981

Commits on Jan 17, 2021

fix
humeniuka
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57cc76a

Commits on Jan 21, 2021

Energy labels can be read via Energy=... from the comment line in an ordinary xyz file
humeniuka
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9e0fa02

Commits on Jan 26, 2021

store level of theory in .npz file
humeniuka
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8ec826e
level of theory
humeniuka
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e7fa121

Commits on Feb 7, 2021