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Standardize file type handling in gsd_utils #6
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Codecov Report
@@ Coverage Diff @@
## master #6 +/- ##
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Coverage 100.00% 100.00%
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Files 2 2
Lines 10 38 +28
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+ Hits 10 38 +28
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This is nice! Let's add tests for get_all_types
and snap_molecule_cluster
and maybe a test that _validate_inputs
raises the error when all three args are provided.
jennyfothergill
approved these changes
Apr 15, 2021
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This PR does the following:
gsd_utils.py
to handle either a gsd file and frame number, or work directly with agsd.hoomd.snapshot
I added a
_validate_inputs()
function which both checks for what is being passed in (file or snap) and does some quick validation. The function returns asnapshot
regardless of what's passed in. It gets called at the beginning of each of the util functions, which then work with snapshots.frame_get_type_positions
renamed toget_type_positions
so that it's shorter.snap_molecule_indices
renamed tosnap_molecule_cluster
so that it more closely matches the naming offreud.cluster.Cluster()
which this function is basically a quick wrapper for.Nothing fancy, just a quick helper/utility function.