Advanced parser 'Total energy' #108
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Hi! When doing constrained geometry optimizations, the parsed total energy on line "ENERGY| FORCE_EVAL ..." contains the electronic energy and the constraint energy. We would also need the just the electronic energy parsed, that's written on line "Total energy: ...".
example output for constrained optimization of H2:
I also included the input and output scripts of the calculation.
aiida.out.txt
aiida.inp.txt