Closed wanghan-iapcm closed 3 months ago
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Files that changed from the base of the PR and between b3e18aef38c0a384164c90cd5f648ce4978094f8 and 42ceb08ebaf700c592b97a2f76379f54404c068c.
Recent changes to the System
class in dpdata/system.py
have updated the replicate
method's logic for handling atom type replication. These changes involve modifying the array manipulation techniques to ensure accurate replication. Additionally, new tests have been introduced in tests/test_replicate.py
to validate these updates.
File | Change Summary |
---|---|
dpdata/system.py |
Updated the replicate method to change how the atom_types array is tiled and reshaped. |
tests/test_replicate.py |
Added imports and a new test class TestReplicateTriclinicBox to set up and replicate dpdata.System instances. |
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Comparing wanghan-iapcm:fix-replicate
(42ceb08) with devel
(199afc1)
✅ 2
untouched benchmarks
Summary by CodeRabbit
Bug Fixes
Tests