Structure/Molecule.to() now always return same string written to file
#3236
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janosh
added
tests
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Previously if
filenamewas passed,Structure/Molecule.to(filename="some/file.json|cif|yaml|poscar|...")would returnNone. No performance cost from always returning the same string that was written to file. Simplifies implementation and testing, and can be useful in rare cases.96f7084 fix some ruff PERF401
580b760 fix test_calculate_chgnet() for next chgnet release
2781937 always return string from Structure.to() regardless of filename kwarg
a6f9609 update TestIStructure.test_to_from_file_string
3d4b306 same for Molecule.to()
98b6ba9 update TestIMolecule.test_to_from_file_string
2ee87bb improve class XYZ logic for setting self._mols