Add a fix for if a parameter is None in AimsControlIn

[tpurcell90]

For the atomate2's phonon workflow the symmetry handling in FHI-aims must be turned off for the displaced cells for it to work. Adding that option here

Checklist

• Google format doc strings added. Check with ruff.
• Type annotations included. Check with mypy.
• Tests added for new features/fixes.
• If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

Summary by CodeRabbit

• Bug Fixes
  • Improved the get_aims_control_parameter_str method to return an empty string when the value is None, enhancing robustness and preventing potential errors.
  • Updated array declarations from floating-point numbers to integers for lattice and coordinates in specific test functions to ensure accurate testing and consistency.
  • Converted floating-point numbers to integers for coordinates in a particular test function for improved precision.
  • Modified floating-point numbers to integers for edges in a specific test function to enhance accuracy.

[coderabbitai]

Walkthrough

This update brings a subtle but important enhancement to how control parameters are handled in the pymatgen library for AIMS input file generation. It ensures that when a control parameter's value is None, the method responsible for creating the control parameter strings will now produce an empty string, improving the reliability and robustness of AIMS simulation input file generation.

Changes

File Path	Change Summary
pymatgen/io/aims/inputs.py	Added a check in the get_aims_control_parameter_str method to return an empty string if value is None.
tests/io/aims/test_aims_inputs.py	- Changed array declarations from floating-point to integers for lattice and coordinates.
	- Converted floating-point numbers to integers for coordinates in test_read_h2o_in.
	- Modified floating-point numbers to integers for edges in test_aims_cube.

🐇✨
In the realm of code, where logic does bind,
A tiny tweak, leaving confusion behind.
No more None to see, in parameters so fine,
Just empty strings, in their orderly line.
🌟📝

• CodeRabbit, hopping through the code, so divine.

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[coderabbitai]

Actionable comments posted: 0

Review Status

Configuration used: CodeRabbit UI

Commits

Files that changed from the base of the PR and between 8e6acdd and 8c8361a.

Files selected for processing (1)

• pymatgen/io/aims/inputs.py (1 hunks)

Additional Context Used

Additional comments not posted (1)

pymatgen/io/aims/inputs.py (1)

481-482: The addition of a check to return an empty string if the value is None in the get_aims_control_parameter_str method is a straightforward and effective way to handle None values. This change aligns with the PR's objective of adjusting symmetry handling for the phonon workflow in atomate2.

Ensure that this change does not inadvertently affect other parts of the AimsControlIn class where the method is used. It might be beneficial to review the method's usage across the class to confirm that returning an empty string for None values does not introduce unexpected behavior.

Verification successful

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The examination of the get_aims_control_parameter_str method's usage within the AimsControlIn class confirms that the change to return an empty string for None values is consistent with its intended functionality. This adjustment is appropriate and does not introduce unexpected behavior based on the method's various contexts of use. Therefore, the initial review comment is supported by the evidence from the codebase.

Scripts Executed

The following scripts were executed for the analysis:

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Script:

#!/bin/bash
# Search for usages of get_aims_control_parameter_str within the same file to ensure correct handling of None values.
rg "get_aims_control_parameter_str" pymatgen/io/aims/inputs.py

Length of output: 798

[coderabbitai]

Actionable comments posted: 0

Review Status

Configuration used: CodeRabbit UI

Commits

Files that changed from the base of the PR and between 8c8361a and 61f8c1f.

Files selected for processing (1)

• pymatgen/io/aims/inputs.py (1 hunks)

Files skipped from review as they are similar to previous changes (1)

• pymatgen/io/aims/inputs.py

Additional Context Used

[janosh]

thanks @tpurcell90

[coderabbitai]

Actionable comments posted: 0

Review Status

Configuration used: CodeRabbit UI

Commits

Files that changed from the base of the PR and between 61f8c1f and 9fac4eb.

Files selected for processing (2)

• pymatgen/io/aims/inputs.py (12 hunks)
• tests/io/aims/test_aims_inputs.py (4 hunks)

Files skipped from review as they are similar to previous changes (1)

• pymatgen/io/aims/inputs.py

Additional Context Used

Additional comments not posted (5)

tests/io/aims/test_aims_inputs.py (5)

27-28: The conversion of floating-point numbers to integers in the in_lattice and in_coords arrays is noted. While this aligns with the PR's objectives, it's crucial to verify that these changes do not adversely affect the workflow's accuracy or consistency.

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53-55: The conversion of floating-point numbers to integers for coordinates in the in_coords array is noted. Ensure that these changes do not adversely affect the workflow's accuracy or consistency.

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110-110: The conversion of floating-point numbers to integers for cube edges in the AimsCube constructor call is noted. Ensure that these changes do not adversely affect the workflow's accuracy or consistency.

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115-115: The conversion of floating-point numbers to integers for cube edges in the AimsCube constructor call is noted. Ensure that these changes do not adversely affect the workflow's accuracy or consistency.

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127-127: The conversion of floating-point numbers to integers for cube edges in the AimsCube constructor call is noted. Ensure that these changes do not adversely affect the workflow's accuracy or consistency.