Bugfix: handling of configurations and gradients #7
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paulsaxe
commented
Feb 7, 2025
paulsaxe
commented
- The code handled configurations incorrectly.This has been fixed.
- The gradients were not output correctly, causing problems in e.g the Structure and Thermochemistry steps.
- Changed logging at the INFO level to DEBUG to clean up the output of geomeTRIC.
* The code handled configurations incorrectly.This has been fixed. * The gradients were not output correctly, causing problems in e.g the Structure and Thermochemistry steps. * Changed logging at the INFO level to DEBUG to clean up the output of geomeTRIC.
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