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eval: allow user to request properties #192

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frostedoyster opened this issue May 18, 2024 · 0 comments
Open

eval: allow user to request properties #192

frostedoyster opened this issue May 18, 2024 · 0 comments
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Infrastructure: CLI Related to the command line interface Priority: Medium Important issues to address after high priority.

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@frostedoyster
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At the moment, the eval script won't evaluate forces and stresses unless they are already present in the input xyz file. More in general, we should think of a way to allow the user to request outputs.
@PicoCentauri PicoCentauri added the Priority: Medium Important issues to address after high priority. label Jun 3, 2024
@frostedoyster frostedoyster self-assigned this Jun 3, 2024
@PicoCentauri PicoCentauri added Infrastructure: CLI Related to the command line interface and removed infrastructure labels Jun 3, 2024
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Infrastructure: CLI Related to the command line interface Priority: Medium Important issues to address after high priority.
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@Luthaf @PicoCentauri @frostedoyster