BUG: New amber velocities fix
Fixes the scaling of velocities upon reading/writing Amber restart files. Avoids warnings about netcdf files not being closed properly read_energy now also works for files containing multiple energies Improves testing of amber by writing its own 2h2o.pdb file in an appropriate format Resolves Issue #1505
Checklist
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I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.