The compute_ensemble didn't clean properly the ensemble properties. This lead to wrong results, as the forces are initialized to zero, hence when not removed they were considered in the minimization cycle. A clean function is added to remove the failed workchains. A proper test is provided.
The
compute_ensembledidn't clean properly the ensemble properties. This lead to wrong results, as the forces are initialized to zero, hence when not removed they were considered in the minimization cycle. A clean function is added to remove the failed workchains. A proper test is provided.