aiidateam / aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins
https://aiida-common-workflows.readthedocs.io
MIT License
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Adjustments to the protocols/generator for `Fleur` code #265

Closed janssenhenning closed 2 years ago

janssenhenning commented 2 years ago

This PR adds the verification-pbe-v1 protocol and a couple of bugfixes to enable calculations with aiida-fleur. In addition the output remote-folder is added to the FleurCommonRelaxWorkChain

janssenhenning commented 2 years ago

@bosonie This PR is ready and is the version used for the final results of Fleur. The only exception is that the TS contribution was added to the aiida-fleur plugin output after obtaining the final results. But subsequent calculations with this version will have this available also

bosonie commented 2 years ago

@janssenhenning so there is no way to take a calculation already run for the verification project and extract the TS value. Is it correct? Just to confirm

janssenhenning commented 2 years ago

@bosonie The TS contribution is in the output file of fleur also for the already run calculations. It is just not extracted into the output dictionary of the FleurCalculation in aiida-fleur. So in principle the code for extracting this from the output file directly could be duplicated in the extractor function to also get the contribution for the already run calculations.

bosonie commented 2 years ago

@janssenhenning. the solution you suggest would be ideal. Would you mid to implement that in an if/try block? Meaning that the standard behavior is to parse from the output dictionary of Fleur, but if not found we fall down to extract TS from the output file directly? Thanks!

janssenhenning commented 2 years ago

@bosonie I added the fallback solution now. Since I added some explicit usages of masci-tools (This a library from our institute, which contains all the concrete Fleur parsing logic) I added this to the dependencies

bosonie commented 2 years ago

@janssenhenning great! Thanks!