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Implement structure optimization protocol #50

Merged
merged 12 commits into from
Nov 14, 2023
Merged

Implement structure optimization protocol #50

merged 12 commits into from
Nov 14, 2023

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jan-janssen
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@jan-janssen
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The LAMMPS tests are skipped - even though they should not be skipped.

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A subset of the changes developed in this pull request, have already been merged in other pull requests #49 , #51 , #52 and #53

@jan-janssen jan-janssen merged commit d58c8a0 into main Nov 14, 2023
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@jan-janssen jan-janssen deleted the structure_optimization branch November 14, 2023 06:05
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