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

📝 Add new exception for calc_minimize. #933

Merged
merged 2 commits into from
Jan 19, 2023
Merged

📝 Add new exception for calc_minimize. #933

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
d5a8162
:memo: Add new exception for calc_minimize.
KuhnMn Jan 17, 2023
1fad7d2
:memo: Reformat exception string
KuhnMn Jan 17, 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
5 changes: 5 additions & 0 deletions pyiron_atomistics/lammps/control.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -246,6 +246,11 @@ def calc_minimize(
ionic_force_tolerance *= force_units

if pressure is not None:
if rotation_matrix is None:
raise ValueError(
"No rotation matrix given while trying to convert pressure. "
"This is most likely due to no structure being defined."
)
self._force_skewed = False
pressure = self.pressure_to_lammps(pressure, rotation_matrix)
if np.isscalar(pressure):
Expand Down