Skip to content

Bug fix #167

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
srmnitc merged 2 commits into from
Apr 20, 2025
Merged

Bug fix #167

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
200ac9c
bug fix in ufm
srmnitc Apr 20, 2025
70940db
fixes
srmnitc Apr 20, 2025
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 calphy/liquid.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -412,7 +412,7 @@ def thermodynamic_integration(self):
self.calc._temperature,
self.rho,
self.calc.uhlenbeck_ford_model.p,
self.uhlenbeck_ford_model.sigma,
self.calc.uhlenbeck_ford_model.sigma,
)

# Get ideal gas fe
Expand Down
11 changes: 1 addition & 10 deletions calphy/phase.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -101,16 +101,7 @@ def __init__(self, calculation=None, simfolder=None, log_to_screen=False):
self.logger.info(
"Thermostat/Barostat combo for equilibration cycle can be specified using keyword equilibration_control"
)
if self.calc.reference_phase == "liquid":
self.logger.info(
"Reference phase is liquid, setting Nose-Hoover thermostat for equilibration"
)
self.calc.equilibration_control = "nose-hoover"
else:
self.logger.info(
"Reference phase is solid, setting Nose-Hoover thermostat for equilibration"
)
self.calc.equilibration_control = "nose-hoover"
self.calc.equilibration_control = "nose-hoover"
else:
self.logger.info(
"Equilibration stage is done using %s barostat/thermostat"
Expand Down
Loading