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

Always check stress in is_converged() if present in results #168

Open
wants to merge 2 commits into
base: main
Choose a base branch
from
Open

Always check stress in is_converged() if present in results #168

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
133e03f
Always check stress if present in calc.results
ikowalec Jun 17, 2024
1ee93f3
Merge branch 'main' into forces_bugfix
logsdail Jun 24, 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
16 changes: 10 additions & 6 deletions carmm/analyse/forces.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,16 +15,20 @@ def is_converged(atoms, fmax=0.01):
converged = False

if atoms.calc:
if not atoms.calc.calculation_required(atoms, ['forces']):
f = atoms.get_forces()

if 'forces' in atoms.calc.results:
if not atoms.calc.calculation_required(atoms, ['forces']):
f = atoms.get_forces()
if np.amax([np.linalg.norm(f[x]) for x in range(len(atoms))]) <= fmax:
converged = True
else:
converged = False

elif not atoms.calc.calculation_required(atoms, ['stress']):
s = atoms.get_stress()

if 'stress' in atoms.calc.results:
if not atoms.calc.calculation_required(atoms, ['stress']):
s = atoms.get_stress()
if np.amax([np.linalg.norm(s[x]) for x in range(len(atoms))]) <= fmax:
converged = True
else:
converged = False

return converged
Loading