Refactor code that stores calculator results and updates config_type during generate ops (md, optimize, neb). #311
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during generate ops (md, optimize, neb). Stored properties now (by default) overwrite previous operations. Defaults to appending to atoms.info["config_type"], but `update_config_type` can also be "overwrite" to overwrite previous value, as well as False to keep value the same.
…cate loss of backward compatibility
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Should these various keys include a |
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Stored properties calculated during
wfl.generateops 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 ingenerateuselast_op__, i.e.last_op__md,last_op__optimize_..., etc, so they will overwrite each other. Otherresults_prefixvalues can be used to override this default.Defaults to appending to
atoms.info["config_type"]by settingupdate_config_type="append"argument to various generate ops. Also supportupdate_config_type="overwrite"to overwrite previous value, andFalseto keep value the same.closes #310