Ensure that metadynamics uses slightly different initial geometry #807
Commits on Apr 22, 2023
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Ensure that metadynamics bias reference geometry differs by at least …
…1e-6 from the initial geometry Signed-off-by: Susi Lehtola <[email protected]>
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Co-authored-by: Sebastian Ehlert <[email protected]> Signed-off-by: Susi Lehtola <[email protected]>
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Co-authored-by: Sebastian Ehlert <[email protected]> Signed-off-by: Susi Lehtola <[email protected]>
Commits on Apr 24, 2023
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Replace loops with intrinsic functions
Signed-off-by: Susi Lehtola <[email protected]>
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