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LJ SinglePoint #19

Merged
merged 3 commits into from
Mar 28, 2023
Merged

LJ SinglePoint #19

merged 3 commits into from
Mar 28, 2023

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M-R-Schaefer
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This PR implements a Lennard-Jones SinglePoint Node which can be used for testing purposes.
It uses ASE's implementation and produces energies, forces and stresses (although stresses are currently not getting deserialized).

Also a small lint of the geometry integration test.

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@PythonFZ PythonFZ left a comment

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Looks good.

@M-R-Schaefer M-R-Schaefer merged commit 50a9822 into main Mar 28, 2023
@M-R-Schaefer M-R-Schaefer deleted the lj branch March 28, 2023 14:06
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2 participants