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Make flags for gradient evaluation more consistent #33

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merged 3 commits into from
Aug 9, 2024

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Before, the documentation (via --help) and the actually read arguments from CLI were not consistent.
With this PR, both -g and --grad are possible.

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn added the documentation Improvements or additions to documentation label Aug 7, 2024
@marcelmbn marcelmbn self-assigned this Aug 7, 2024
app/main.f90 Outdated Show resolved Hide resolved
Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
man/multicharge.1.adoc Outdated Show resolved Hide resolved
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn merged commit f8b4141 into grimme-lab:main Aug 9, 2024
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3 participants