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Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
https://quantum-accelerators.github.io/quacc/
BSD 3-Clause "New" or "Revised" License
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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

Closed Andrew-S-Rosen closed 4 months ago

Andrew-S-Rosen commented 4 months ago

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 commented 4 months ago

This was already done!