Implement batch calculations for ASE calculators - #407
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TobiasDijkhuis wants to merge 2 commits into
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…ch_calculate' function into the 'ase_calc.py' file.
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Closing in favor of #409 |
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Using this change, it would be possible to calculate the forces of both dimer structures, or all NEB images at the same time using an NEB calculator, by putting another function in the same file as
ase_calcand_calculate.I would also like the option to somehow do this using pyeonclient's
potential_from_calc, but this will do for now 😄I am not the most experienced in C++, so please let me know if I need to change anything.