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Parse and store the full trajectory for an "internal" relaxation when using the `summarize_run` schema

Open Andrew-S-Rosen opened this issue 1 year ago • 2 comments

Had a look at run_calc(), maybe you even want to get all atoms using index = "::" so that the final result dict of the job contains all atoms object? This would be needed if the user run calculation = 'md' for example

Originally posted by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/1447#discussion_r1439027991

Andrew-S-Rosen avatar Jan 01 '24 20:01 Andrew-S-Rosen

@tomdemeyere how does using "::" that differs from ":"? I can't find anything about this in the docs.

Andrew-S-Rosen avatar Mar 17 '24 14:03 Andrew-S-Rosen

@Andrew-S-Rosen

Nothing 🙃, to the best of my knowledge, it is just me being used to it

tomdemeyere avatar Mar 17 '24 14:03 tomdemeyere