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NEB: run faster by fix calc order to get_forces --> get_potential_energy

corochann requested to merge corochann/ase:neb_fix_calc_order into master

This PR makes NEB algorithm run faster for some ASE Calculators.

Some ASE Calculator, calculating forces need extra cost and it is skipped when get_potential_energy is called. While potential energy can be calculated intermediately when force is requested.

Before this PR, get_potential_energy is called before get_forces. In this case calculator calculates only potential energy but not forces, followed by re-calculating potential energy and forces.

After this PR, get_forces is invoked at first which results to calculate potential energy as well and thus we can skip the cost of re-calculating get_potential_energy.

Edited by corochann

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