kirk0830 / ABACUS-Pseudopot-Nao-Square

Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)
https://kirk0830.github.io/ABACUS-Pseudopot-Nao-Square/
GNU Lesser General Public License v3.0
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Add logging for ecutwfc parameter handling #80

Open coderabbitai[bot] opened 2 months ago

coderabbitai[bot] commented 2 months ago

Currently, the handling of the ecutwfc parameter in the write_abacus function prints information directly to the console, which can lead to excessive output. Specifically, when no valid ecutwfc candidates are found, the function defaults to 100 Ry and prints this information.

To improve user experience and debugging, it would be beneficial to log this information to a file instead of printing it to the console. This would help reduce clutter in the console output while still providing important information for debugging.

Suggested improvements:

This feature would enhance the clarity and usability of the software, especially for users running large simulations.

PR: https://github.com/kirk0830/ABACUS-Pseudopot-Nao-Square/pull/79 Comment: https://github.com/kirk0830/ABACUS-Pseudopot-Nao-Square/pull/79#discussion_r1749966055

kirk0830 commented 2 months ago

thanks, integrating logging is a systematic refactor work and I will do it in the future. I plan to substitute all the print with logging.