Skip to content

atype_filter should have the shape of nloc #2390

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
wanghan-iapcm merged 3 commits into from
Mar 15, 2023
Merged

atype_filter should have the shape of nloc #2390

Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
8ca6771
atype_filter should have the shape of nloc“
njzjz Mar 14, 2023
82ba54f
make filter before reshape
njzjz Mar 14, 2023
d9878d9
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Mar 14, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
11 changes: 6 additions & 5 deletions deepmd/fit/ener.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -549,13 +549,14 @@ def build(
aparam = tf.reshape(aparam, [-1, self.numb_aparam * natoms[0]])

atype_nall = tf.reshape(atype, [-1, natoms[1]])
atype_filter = tf.cast(atype_nall >= 0, GLOBAL_TF_FLOAT_PRECISION)
self.atype_nloc = tf.slice(
atype_nall, [0, 0], [-1, natoms[0]]
) ## lammps will make error
atype_filter = tf.cast(self.atype_nloc >= 0, GLOBAL_TF_FLOAT_PRECISION)
self.atype_nloc = tf.reshape(self.atype_nloc, [-1])
# prevent embedding_lookup error,
# but the filter will be applied anyway
atype_nall = tf.clip_by_value(atype_nall, 0, self.ntypes - 1)
self.atype_nloc = tf.reshape(
tf.slice(atype_nall, [0, 0], [-1, natoms[0]]), [-1]
) ## lammps will make error
self.atype_nloc = tf.clip_by_value(self.atype_nloc, 0, self.ntypes - 1)
if type_embedding is not None:
atype_embed = tf.nn.embedding_lookup(type_embedding, self.atype_nloc)
else:
Expand Down