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This PR closes #437 by reassigning the end-state
massandelementproperties insire.morph.create_from_pertfilebased on inference using the end-stateambertypeproperties. This is needed in order to reverse the mass and element adjustments that are made on pert file writing, allowing for correct application of HMR bysomd2. Without this, HMR is both incorrect (since masses are already non-standard) and asymmetric when perturbing hydrogens are present.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]