[Feat]: Verbose Option to relaxer

[dundar11]

Contact Details

No response

Feature Description

relax function of the Relaxer object can have a boolean parameter verbose to let user to print out or suppress the energy and fmax values at each step of relaxation.

Motivation

For a stream lined application, screen output of relaxation steps can be too much to monitor. In that case user may choose to suppress these.

Proposed Solution

In relax.py :
stream = sys.stdout if verbose else io.StringIO()
with contextlib.redirect_stdout(stream):
optimizer = self.optimizer(ecf, **kwargs)
optimizer.run(fmax=fmax, steps=steps)
and of course at function def line:

def relax(
    self,
    atoms: Atoms,
    steps: int = 500,
    fmax: float = 0.01,
    params_filter: dict = {},
    verbose: bool = True,
    **kwargs,
) -> Atoms:

also import necessary modules:

import sys
import contextlib

Contribution Interest

• I'm interested in potentially implementing this feature
• I can provide guidance, but cannot implement
• I'm just suggesting the feature for the community

Code of Conduct

• I agree to follow the project's Code of Conduct

[yanghan234]

Dear @dundar11,

Thank you for suggesting this feature! We warmly welcome contributions from the community. Please feel free to submit a pull request once you have implemented this feature. Thank you!

Best regards,
Han