Multiple PROCAR parsing fix

[kavanase]

This fixes an issue reported by @Iamkeli when parsing multiple (LORBIT = 14) PROCARs at once, for doing easyunfold unfold plot-projections.

Basically, the issue was the previous code relied on finding the next double-blank-line in the PROCAR as the marker between k-points (when skipping a previously-parsed kpoint for efficiency), but this is not the case for LORBIT = 14 which has 2 blank lines between each band and 3 blank lines between k-points. The updated implementation is more robust, directly matching the "k-point" string.

Working as expected with updated implementation (here showing the contributions of a resonant donor to the CB):

• I also added a small update to avoid a DeprecationWarning with the latest version of monty

Summary by CodeRabbit

• Bug Fixes
  • Updated file handling to use a consistent text encoding, reducing issues with special characters.
• Refactor
  • Streamlined internal processing of grid-based numerical data for enhanced clarity and performance.

[coderabbitai]

Walkthrough

The changes update the Procar class by refining the control flow within the _read method and improving file handling in the read method. The _read method now uses clearer and more explicit conditions for skipping and processing k-points, including better handling of k-vector rounding. The read method has been updated to open files with the encoding='utf-8' parameter to ensure correct handling of non-ASCII characters. These modifications enhance code clarity and robustness without altering the class's core functionality.

Changes

File(s)	Change Summary
easyunfold/procar.py	- _read method: Refined k-point processing by adjusting loop conditions and adding an explicit break for clearer k-vector handling. - read method: Updated file opening to include encoding='utf-8' for proper character handling.

Sequence Diagram(s)

sequenceDiagram
    participant U as User
    participant P as Procar
    participant F as File

    U->>P: call read(fobjs_or_paths)
    P->>F: open file (encoding='utf-8')
    F-->>P: return file contents
    P->>P: execute _read() for k-point processing
    P-->>U: return processed data

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Poem

I'm a happy rabbit, hopping in the code,
Skipping through k-points on the neat new road.
With loops refined and files read true,
UTF-8 sings a melody fresh as dew.
Leaping high with ASCII glee, I celebrate changes with joyful spree! 🐇💻

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Reviewing files that changed from the base of the PR and between 7f772bf and bf3673b.

📒 Files selected for processing (1)

• easyunfold/procar.py (2 hunks)

⏰ Context from checks skipped due to timeout of 90000ms (7)

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• GitHub Check: build (3.9)

🔇 Additional comments (3)

easyunfold/procar.py (3)

84-86: LGTM! Good practice for k-point matching.

The rounding of k-vectors to 5 decimal places ensures reliable k-point matching by handling floating-point comparison issues.

---

91-96: LGTM! Robust k-point parsing logic.

The new implementation correctly handles LORBIT=14 format by directly matching the "k-point" string instead of relying on blank line detection. This makes the parsing more robust and format-independent.

---

211-211: LGTM! Explicit file encoding prevents potential issues.

Adding explicit UTF-8 encoding when opening files is a good practice that prevents potential issues with non-ASCII characters and addresses the DeprecationWarning with the latest Monty library.

Also applies to: 213-213

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[codecov]

Codecov Report

Attention: Patch coverage is 0% with 7 lines in your changes missing coverage. Please review.

Project coverage is 0.00%. Comparing base (7f772bf) to head (bf3673b).
Report is 2 commits behind head on main.

Files with missing lines	Patch %	Lines
easyunfold/procar.py	0.00%	7 Missing ⚠️

Additional details and impacted files

@@          Coverage Diff          @@
##            main     #57   +/-   ##
=====================================
  Coverage   0.00%   0.00%           
=====================================
  Files         10      10           
  Lines       2055    2057    +2     
=====================================
- Misses      2055    2057    +2     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[kavanase]

@zhubonan are you happy to merge this? Confirmed working. And #56

[zhubonan]

Thanks for the fix!