CPCM-X #838
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CPCM-X #838
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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>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
|
The only thing missing should be the correct citation now after publication (in |
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
awvwgk
reviewed
Aug 11, 2023
|
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>
|
That should do the trick. |
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
awvwgk
reviewed
Aug 11, 2023
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
|
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>
Albkat
approved these changes
Aug 14, 2023
marcelmbn
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Aug 15, 2023
* Implement CPCM-X for xTB and add Tests * Add lightweight xTB workflows. --------- Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
gorges97
pushed a commit
to gorges97/xtb
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Mar 27, 2024
* Implement CPCM-X for xTB and add Tests * Add lightweight xTB workflows. --------- 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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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.