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add pointer for CLI charge initialization #834

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merged 2 commits into from
Jul 13, 2023
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@Albkat Albkat commented Jul 12, 2023

add set%clichrg pointer to distinguish if charge is entered via CLI.

@Albkat Albkat added the bug Something isn't working label Jul 12, 2023
@Albkat Albkat requested review from awvwgk and MtoLStoN July 12, 2023 22:06
@Albkat Albkat linked an issue Jul 12, 2023 that may be closed by this pull request
@Albkat Albkat changed the title add pointer for CML charge initialization add pointer for CLI charge initialization Jul 12, 2023
Signed-off-by: Albert Katbashev <[email protected]>
src/prog/main.F90 Outdated Show resolved Hide resolved
Co-authored-by: Marcel Stahn <[email protected]>
@Albkat Albkat merged commit 89dd3ed into grimme-lab:main Jul 13, 2023
@Albkat Albkat deleted the iss832 branch July 21, 2023 08:54
marcelmbn pushed a commit to marcelmbn/xtb that referenced this pull request Aug 15, 2023
* add clichrg identifier

Signed-off-by: Albert Katbashev <[email protected]>

* refine condition

Co-authored-by: Marcel Stahn <[email protected]>

---------

Signed-off-by: Albert Katbashev <[email protected]>
Co-authored-by: Albert Katbashev <[email protected]>
Co-authored-by: Marcel Stahn <[email protected]>
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
* add clichrg identifier

Signed-off-by: Albert Katbashev <[email protected]>

* refine condition

Co-authored-by: Marcel Stahn <[email protected]>

---------

Signed-off-by: Albert Katbashev <[email protected]>
Co-authored-by: Albert Katbashev <[email protected]>
Co-authored-by: Marcel Stahn <[email protected]>
Signed-off-by: Johannes Gorges <[email protected]>
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Charge pulled from SDF coordinate file input
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