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Ensure summarize_cclib_opt_run and summarize_vasp_opt_run parse all data from an ASE relaxation when intermediate files are stored #2049

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Andrew-S-Rosen opened this issue Apr 23, 2024 · 1 comment
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enhancement New feature or request

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Andrew-S-Rosen commented Apr 23, 2024

What new feature would you like to see?

Recently in #1891, we added in support to store each step's logfiles when using an ASE relaxation via the store_intermediate_results keyword argument in quacc.runners.ase.run_opt(). With this, it is now possible for the output schemas to contain metadata for each individual step in the optimization, beyond what is normally reported in the ASE Trajectory object. With this in mind, we should update quacc.schemas.cclib.summarize_cclib_opt_run() and quacc.schemas.cclib.summarize_vasp_opt_run() to detect if intermediate log files are stored, and if they are, to create a VaspSchema/CclibSchema for each intermediate point that is then collated into the final output VaspASEOptSchema/cclibASEOptSchema.

@Andrew-S-Rosen Andrew-S-Rosen added the enhancement New feature or request label Apr 23, 2024
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This was already done!

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