CONQUEST has an ASE interface. To allow interoperability, make the Atom class inside conquest2a.conquest have a method to return an ASE Atoms object. This requires the following adjustments:
- Allow
conquest2a's Atom to be converted to and from ASE Atoms
- Make the lattice parameters part of the
Atom class, like in ASE's Atoms.cell
- Convert
Atom to ASE's Atom, then construct ASE's Atoms from this list
- Modify code to work with new conquest2a's atoms
CONQUEST has an ASE interface. To allow interoperability, make the
Atomclass insideconquest2a.conquesthave a method to return an ASEAtomsobject. This requires the following adjustments:conquest2a'sAtomto be converted to and from ASEAtomsAtomclass, like in ASE'sAtoms.cellAtomto ASE'sAtom, then construct ASE'sAtomsfrom this list