Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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
andforce.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)