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:
Add logging to a file for the ecutwfc parameter handling.
Include a warning message when no valid ecutwfc candidates are found, such as: "Warning: No valid ecutwfc candidates found; defaulting to 100 Ry."
This feature would enhance the clarity and usability of the software, especially for users running large simulations.
Currently, the handling of the
ecutwfc
parameter in thewrite_abacus
function prints information directly to the console, which can lead to excessive output. Specifically, when no validecutwfc
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:
ecutwfc
parameter handling.ecutwfc
candidates are found, such as: "Warning: No valid ecutwfc candidates found; defaulting to 100 Ry."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