It was not possible to perform active learning when ignore_species contained a species that sits in a defect_structure because the information on ignored species wase obtained from the base_structure. This commit fixes this issue. Basically it uses MC//structure_norel..vasp to obtain the positions of the species ignored by sampler.solver and uses it to construct AL//input/initial.vasp which contains the full structure before running through mlref.solver.
It was not possible to perform active learning when ignore_species contained a species that sits in a defect_structure because the information on ignored species wase obtained from the base_structure. This commit fixes this issue. Basically it uses MC//structure_norel..vasp to obtain the positions of the species ignored by sampler.solver and uses it to construct AL//input/initial.vasp which contains the full structure before running through mlref.solver.