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Ensure MSONAtoms
is indeed MSONable
when Atoms.info
is loaded with goodies
#3670
Merged
shyuep
merged 10 commits into
materialsproject:master
from
Andrew-S-Rosen:aseatomsupdate
Mar 4, 2024
Merged
Ensure MSONAtoms
is indeed MSONable
when Atoms.info
is loaded with goodies
#3670
shyuep
merged 10 commits into
materialsproject:master
from
Andrew-S-Rosen:aseatomsupdate
Mar 4, 2024
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Andrew-S-Rosen
changed the title
Ensure
[WIP] Ensure Mar 4, 2024
MSONAtoms
is indeed MSONable
MSONAtoms
is indeed MSONable
Andrew-S-Rosen
changed the title
[WIP] Ensure
[WIP] Ensure Mar 4, 2024
MSONAtoms
is indeed MSONable
MSONAtoms
is indeed MSONable
when Atoms.info
is loaded with goodies
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Andrew-S-Rosen
changed the title
[WIP] Ensure
Ensure Mar 4, 2024
MSONAtoms
is indeed MSONable
when Atoms.info
is loaded with goodiesMSONAtoms
is indeed MSONable
when Atoms.info
is loaded with goodies
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
All ready to go! |
Thanks! |
janosh
added
enhancement
A new feature or improvement to an existing one
ux
User experience
ase
Atomic simulation environment
serialization
Data/object serialization
labels
Mar 5, 2024
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Labels
ase
Atomic simulation environment
enhancement
A new feature or improvement to an existing one
serialization
Data/object serialization
ux
User experience
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Summary
Closes #3668.
The
Atoms.info
dictionary can be populated with all kinds of goodies that are challenging to deal with from a (de)serialization perspective. Oftentimes, this is from users hacking things intoAtoms.info
. For instance, in #3668, I put aStructure
object in theAtoms.info
dictionary, which then broke things during serialization. In order to ensureMSONAtoms
plays nice with the (de)serialization routines inmonty
, it is better to split off theAtoms.info
metadata into its own entry in the.as_dict()
dictionary that we can sanitize ourselves. That's what I've done in this PR.The following toy example now works in a round-trip fashion: