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libAtoms / workflow

python workflow toolkit
GNU General Public License v2.0
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Refactor code that stores calculator results and updates config_type during generate ops (md, optimize, neb). #311

Closed bernstei closed 4 months ago

bernstei commented 4 months ago

Stored properties calculated during wfl.generate ops now (by default) overwrite previous operations. New scheme is that if <some_string>__ is in the property prefix, overwrite all properties that start with the same string. All ops in generate use last_op__, i.e. last_op__md, last_op__optimize_..., etc, so they will overwrite each other. Other results_prefix values can be used to override this default.

Defaults to appending to atoms.info["config_type"] by setting update_config_type="append" argument to various generate ops. Also support update_config_type="overwrite" to overwrite previous value, and False to keep value the same.

closes #310

bernstei commented 4 months ago

Should these various keys include a wfl_ prefix, to avoid conflicting with misc user-set properties?