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Add support for directories in cluster mol output #171

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merged 1 commit into from
Jul 31, 2024

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maxbortone
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The definition of the output on the cluster mol object didn't support setting it to a particular path. This meant that the output file from the cluster mol object was always stored in the current working directory, rather than where the output file of the main mean-field mol object was set to. This pull request fixes it, so that all PySCF output files are now stored in the same user defined directory.

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basilib commented Jul 31, 2024

Thank you for fixing this

@basilib basilib merged commit 317e9b9 into BoothGroup:master Jul 31, 2024
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@maxbortone maxbortone deleted the fix-clusmol-ouput branch July 31, 2024 21:40
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2 participants