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CPCM-X #838

Merged
merged 14 commits into from
Aug 14, 2023
Merged

CPCM-X #838

merged 14 commits into from
Aug 14, 2023

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MtoLStoN
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This PR will implement the Extended Conduction-like Polarizable Continuum Solvation Model (CPCM-X) into the xTB suite.

This should be merged only after the next Bugfix release.

TODO: Add citation after publication.

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN added the enhancement New feature or request label Jul 31, 2023
@MtoLStoN MtoLStoN added this to the v6.7.0 milestone Jul 31, 2023
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN marked this pull request as draft August 1, 2023 20:56
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MtoLStoN commented Aug 2, 2023

The only thing missing should be the correct citation now after publication (in xhelp and in the Readme). This should therefore be ready for Review.

@MtoLStoN MtoLStoN marked this pull request as ready for review August 2, 2023 08:56
@MtoLStoN MtoLStoN requested review from Albkat and awvwgk August 2, 2023 08:57
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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Should we make the dependency on CPCM-X optional like the tblite one?

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We could probably do this to give the option to compile a lightweight xTB version without the additional dependencies.

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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That should do the trick.

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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I added two workflows that test the lightweight xTB build with cmake and meson. Seems to work pretty well.

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN merged commit 5806ef4 into grimme-lab:main Aug 14, 2023
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marcelmbn pushed a commit to marcelmbn/xtb that referenced this pull request Aug 15, 2023
* Implement CPCM-X for xTB and add Tests

* Add lightweight xTB workflows.


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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
* Implement CPCM-X for xTB and add Tests

* Add lightweight xTB workflows.


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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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