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CEH gradients #1153

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CEH gradients #1153

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@Albkat Albkat commented Jan 9, 2025 •
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The implementation of the numerical charge gradients num_grad_chrg (for CEH).
The output is written to ceh.grad.
@lukaswittmann, please be careful with the output format.

@Albkat Albkat requested a review from lukaswittmann January 9, 2025 12:55
@Albkat Albkat added the enhancement New feature or request label Jan 9, 2025
@Albkat Albkat added this to the v6.7.2 milestone Jan 9, 2025
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Albkat commented Jan 9, 2025

The CI failure is due to the missing LAPACK/BLAS libraries in Ubuntu 24.04.1.

It seems to work with Ubuntu 24.04.5 (run)
As the updated runners are still being rolled out, the potential fix might be completed around the end of January.

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