AtomsCalculators interface for QeCalculator - #3
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Explore adding
AtomsCalculatorsinterface support forQeCalculator.Right now
QeCalculatorrelies onASE. Should the interface here would work directly withQuantumEspresso_jllgiven thatASEconverthandles QE via ASE already? Or is it still worth it given the long term goals discussed in #2 (e.g. parameters conversion).This needs more work, but should serve as starting point.