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Fix forces output with REFTRAJ #2974

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merged 1 commit into from
Sep 7, 2023
Merged

Fix forces output with REFTRAJ #2974

merged 1 commit into from
Sep 7, 2023

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mkrack
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@mkrack mkrack commented Sep 7, 2023

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@mkrack mkrack merged commit e428996 into cp2k:master Sep 7, 2023
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@oschuett
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oschuett commented Sep 10, 2023

I'm not sure about this PR. Now there seems to be no way to only evaluate the energy without the forces.

I'm afraid this will remain confusing until we change the input structure. We can retain backwards compatibility by marking the old keywords as removed adding a deprecation_notice. I'll take a stab at this.

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2 participants