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qcxms: remove 'input in' files from neutral run output for each trajectory and use single file as input, as the file for each trajectory contains the same parameters anyway #611

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hechth opened this issue Nov 18, 2024 · 0 comments

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hechth commented Nov 18, 2024

This would reduce the number of datasets generated quite drastically as it would result in a single dataset over a dataset for each trajectory.

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