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SpiritParser not properly implemented yet #4
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We should define which information should be parsed from the output files of spirit. |
Ideas for things that can be parses / should appear in the database:
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I think the relevant outputs depend strongly on the method that is being run. So far I agree with Philips list and I think these should be the first things to be implemented. For most methods, the energy of the initial/final/ground state would also be interesting.
Just as a heads up: It is currently not so straight forward to get these from the spirit python API. This is because the functions that query the simulation state (like e.g. Other useful outputs might be:
For LLG (Minimization) (So we probably expect some metastable configurations)
For GNEB
For HTST
MC
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As long as we can write it to a file or the stdout we are good. The parsing will be done after the spirit calculation has finished and there we extract data from the output files. Therefore we can also look for keywords in the stdout that spirit produces and take the information (e.g. number of iterations) from there. |
Since the basic parser works I move this to the new issue #8 |
The SpiritCalculation always terminates with exit code 100 (ERROR_MISSING_OUTPUT_FILES) because the SpiritParser is not properly implemented yet.
aiida-spirit/aiida_spirit/parsers.py
Line 45 in a928f18
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