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add --ceh flag #1010

Merged
merged 1 commit into from
Apr 12, 2024
Merged

add --ceh flag #1010

merged 1 commit into from
Apr 12, 2024

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Albkat
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@Albkat Albkat commented Apr 12, 2024

calculate CEH charges via tblite interface.
Small summary:

  1. get_ceh procedure to obtain the charges from the library.
  2. write the charges to ceh.charges.
  3. update the manuals.

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
@Albkat Albkat requested review from awvwgk and thfroitzheim April 12, 2024 11:08
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Looks good

@Albkat Albkat merged commit 9d95c03 into grimme-lab:main Apr 12, 2024
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@Albkat Albkat deleted the ceh branch April 12, 2024 11:24
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2 participants