Issue #4033 appears again: outcar unable to parse magnetization

[qchempku2017]

Python version

python 3.11.0 and python 3.10.0

Pymatgen version

2024.11.13

Operating system version

Windows 11 24H2 26100.2605

Current behavior

Hi pymatgen developers, recently I am experiencing OUTCAR parsing issues again. After I performed a series of VASP calculations on Bohrium platform and downloaded the results to my local windows 11 laptop, I was unable to parse magnetization using pymatgen.vasp.io.outputs Outcar class through jupyter lab. Both python 3.10.0 and 3.11.0 did not work.

ocar = Outcar("./lfp-init-vasp-results/lfp-init-vasp-x-0.000-0/14017527/16068048/OUTCAR") threw a few warnings:
C:\Users\66422\miniconda3\envs\matsci\lib\site-packages\pymatgen\io\vasp\outputs.py:2114: EncodingWarning: We strongly encourage explicit encoding, and we would use UTF-8 by default as per PEP 686 with zopen(filename, mode="rt") as file: C:\Users\66422\miniconda3\envs\matsci\lib\site-packages\pymatgen\io\vasp\outputs.py:2365: EncodingWarning: We strongly encourage explicit encoding, and we would use UTF-8 by default as per PEP 686 with zopen(self.filename, mode="rt") as file:

then calling ocar.magmetization gave me:
()

However, my Outcar file looks fine when opened with text editor:

python version 3.11.0 and 3.10.0; pymatgen version 2024.11.13; monty version 2024.12.10, installed with pip in a conda environment, using Tsinghua University TUNA source.

Even though this issue should in principle have been fixed after resolving #4033 with #4034 and #4068, it appeared again in my case.

Expected Behavior

I was expecting ocar.magentization call to yield something like:
({'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.023, 'p': 0.031, 'd': 4.302, 'tot': 4.357}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.004, 'p': 0.013, 'd': 0.0, 'tot': 0.016}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.011, 'p': 0.127, 'd': 0.0, 'tot': 0.138}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.008, 'p': 0.1, 'd': 0.0, 'tot': 0.108}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104}, {'s': 0.007, 'p': 0.097, 'd': 0.0, 'tot': 0.104})
i.e., the same result I obtained when using Bohrium notebook.

Minimal example

No response

Relevant files to reproduce this bug

OUTCAR.zip
Please uncompress.

[esoteric-ephemera]

I'm able to parse the magnetization with pymatgen==2024.11.13, can you try parsing on a non-windows machine to see if that's the issue?

[qchempku2017]

I'm able to parse the magnetization with pymatgen==2024.11.13, can you try parsing on a non-windows machine to see if that's the issue?

Yes, the code can be parsed with Linux or on Bohrium's linux image nodes. I guess this issue is windows-specific again.

[DanielYang59]

@qchempku2017 Hi thanks for opening the issue

The patch materialsvirtuallab/monty#712 should fix this issue for windows but it's not included in the monty v2024.12.10 release, and that's the reason #4068 is still marked as draft (and #4033 is not yet resolved).

Feel free to ping me if that issue persists after #4068 is merged

[qchempku2017]

@qchempku2017 Hi thanks for opening the issue

The patch materialsvirtuallab/monty#712 should fix this issue for windows but it's not included in the monty v2024.12.10 release, and that's the reason #4068 is still marked as draft (and #4033 is not yet resolved).

Feel free to ping me if that issue persists after #4068 is merged

Thank you @DanielYang59. I'm looking forward to the release!

[DanielYang59]

@qchempku2017 monty 2025.1.3 is out now and I believe this should resolve this issue. Let me know if otherwise.

Happy coding :)

[qchempku2017]

@qchempku2017 monty 2025.1.3 is out now and I believe this should resolve this issue. Let me know if otherwise.

Happy coding :)

All issues gone! Thank you very much!

[DanielYang59]

Great to know, and enjoy :)