Skip to content

fix(cp2k): extract scalar from numpy array for math.isclose() comparison #924

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
njzjz merged 2 commits into from
Jan 14, 2026
Merged

fix(cp2k): extract scalar from numpy array for math.isclose() comparison #924

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
f7c6db9
Initial plan
Copilot Jan 13, 2026
83b82bd
fix(cp2k): extract scalar values for math.isclose() comparison
Copilot Jan 13, 2026
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: 1 addition & 1 deletion dpdata/cp2k/output.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ def __next__(self):
# assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True')
# assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True')
assert math.isclose(
log_info_dict["energies"], xyz_info_dict["energies"], abs_tol=1.0e-6
log_info_dict["energies"][0], xyz_info_dict["energies"][0], abs_tol=1.0e-6
), (
log_info_dict["energies"],
xyz_info_dict["energies"],
Expand Down
Loading