Skip to content
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

Jump to bottom

eliminate for loops and use np.sum #22

Open
wants to merge 1 commit into
base: master
Choose a base branch
from
Open

eliminate for loops and use np.sum #22

Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
3 changes: 1 addition & 2 deletions chemml/chem/magpie_python/vassal/analysis/VoronoiCellBasedAnalysis.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -398,8 +398,7 @@ def compute_shape_dissimilarity(self, this_shape, reference_shape):
# For all types in this shape, but not reference pattern.
types_to_eval = set(this_shape.keys())
types_to_eval -= set(reference_shape.keys())
for type in types_to_eval:
n_diff += this_shape[type]
n_diff += np.sum([this_shape[type] for type in types_to_eval])

return float(n_diff) / n_faces

Expand Down