Skip to content

MAINT: Rename process_debye_gruneisen to process in DebyeGruneisen class #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

Closed
wants to merge 1 commit into from
Closed

MAINT: Rename process_debye_gruneisen to process in DebyeGruneisen class #167

Show file tree
Hide file tree
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
6 changes: 1 addition & 5 deletions .github/workflows/test.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,11 +2,7 @@ name: tests

on:
push:
branches:
- main
pull_request:
branches:
- main

jobs:
test:
Expand Down Expand Up @@ -41,4 +37,4 @@ jobs:
pytest tests/test_eos.py
pytest tests/test_debye.py
pytest tests/test_magnetism.py

16 changes: 1 addition & 15 deletions dfttk/config.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -352,24 +352,10 @@ def process_debye(
gruneisen_x: float = 2/3,
temperatures: np.array = np.linspace(0, 1000, 101),
):
'''
self.debye = DebyeData()

self.debye.get_debye_gruneisen_data(
self.ev_curve.number_of_atoms,
self.ev_curve.volumes,
self.ev_curve.average_mass,
self.ev_curve.eos_parameters["V0"],
self.ev_curve.eos_parameters["B"],
self.ev_curve.eos_parameters["BP"],
scaling_factor,
gruneisen_x,
temperatures,
)
'''
volumes = np.linspace(0.98 * min(self.ev_curve.volumes), 1.02 * max(self.ev_curve.volumes), 1000)
self.debye = DebyeGruneisen()
self.debye.process_debye_gruneisen(
self.debye.process(
number_of_atoms=self.ev_curve.number_of_atoms,
volumes=volumes,
temperatures=temperatures,
Expand Down
2 changes: 1 addition & 1 deletion dfttk/debye/debye_gruneisen.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -170,7 +170,7 @@ def calculate_heat_capacities(self, debye_temperature: float) -> np.ndarray:
heat_capacities[i] = 3 * self.number_of_atoms * BOLTZMANN_CONSTANT * debye_integrals[i]
return heat_capacities

def process_debye_gruneisen(
def process(
Copy link
Preview

Copilot AI May 18, 2025

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

[nitpick] Consider updating or adding a docstring for the process() method to reflect the new naming and clarify its functionality.

Copilot uses AI. Check for mistakes.

self,
number_of_atoms: int,
volumes: np.ndarray,
Expand Down
2 changes: 1 addition & 1 deletion tests/test_debye.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -69,7 +69,7 @@

def test_DebyeGruneisen():
debye = DebyeGruneisen()
debye.process_debye_gruneisen(
debye.process(
number_of_atoms,
volumes,
temperatures,
Expand Down