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ase/quippy interoperability I/O issue #4
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This turns out to be a bug in the ase.Atoms constructor which ignores the info attribute when copying from an existing Atoms object. Patch submitted to ASE developers. |
Fixed in ASE in commit 4470: |
Closed
This was referenced Jun 30, 2021
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Reported by Noam Bernstein:
If you convert from ase to quippy and back, the info field is not written in the extxyz:
cat t.py
python t.py
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