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Implementation of se_a_mask op. #3

Merged
merged 5 commits into from
Feb 11, 2023
Merged

Implementation of se_a_mask op. #3

merged 5 commits into from
Feb 11, 2023

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dingye18
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se_a_mask op is a concise implementation of se_a.
It can accept the input frames with different number of atoms.
But the input coordinates array and forces array are still have the same shape.
Virtual atoms are assumed to be appended into the system to keep the shape consistency of coor.npy and force.npy
Thus, ``aparam'' (nframes * natoms) matrix is required to indicate the atom is real (1) or virtual (0).

Unit test for se_a_mask op is added. (source/test/test_descrpt_se_a_mask.py)

@dingye18 dingye18 merged commit 415ac43 into devel Feb 11, 2023
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