Fix: trajectories from SIRIUS stdout #7
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A few changes were necessary to detect the different energies and to correctly split the ionic steps. Previously, SIRIUS trajectories were not correctly parsed.
Moreover, I disabled the consistency check of the
scf_accuracyand thescp_iterations, since SIRIUS doesn't print them for all SCF steps at the default verbosity.Finally, we should remember to commit the recent local changes from our server.