Skip to content

fix(jax): calculate virial in call_lower #4304

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 2 commits into from
Nov 5, 2024
Merged

fix(jax): calculate virial in call_lower #4304

Changes from 1 commit
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
71255cb
fix(jax): calculate virial in call_lower
njzjz Nov 4, 2024
0f30e01
add test for lower
njzjz Nov 5, 2024
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
2 changes: 2 additions & 0 deletions deepmd/jax/model/base_model.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -152,4 +152,6 @@ def eval_ce(
avr, [0, def_ndim + 1, *range(1, def_ndim + 1), def_ndim + 2]
)
model_predict[kk_derv_c] = extended_virial
# [nf, *def, 9]
model_predict[kk_derv_c + "_redu"] = jnp.sum(extended_virial, axis=1)
return model_predict