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Support GSD version 5 #113

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Merged
mphoward merged 2 commits into from
Apr 27, 2026
Merged

Support GSD version 5 #113

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58559ad
Add fix to make GSD 5 work.
clpetix Apr 27, 2026
d5ae9bf
Implement GSD 5.0 validation check in _compatibility module.
clpetix Apr 27, 2026
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7 changes: 7 additions & 0 deletions src/lammpsio/_compatibility.py
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Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,13 @@
gsd_frame_class = gsd.hoomd.Frame
else:
gsd_frame_class = gsd.hoomd.Snapshot

# GSD >= 5.0 validate() does not modify contents in place by default
if gsd_version >= packaging.version.Version("5.0.0"):
gsd_validate_inplace = True
else:
gsd_validate_inplace = False

except ModuleNotFoundError:
gsd_version = None

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5 changes: 4 additions & 1 deletion src/lammpsio/snapshot.py
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Expand Up @@ -121,7 +121,10 @@ def from_hoomd_gsd(

"""
# ensures frame is well formed and that we have NumPy arrays
frame.validate()
if _compatibility.gsd_validate_inplace:
frame.validate(inplace=True)
else:
frame.validate()

# process HOOMD box to LAMMPS box
box = numpy.array(frame.configuration.box, copy=True)
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