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Add "--tmcosmo" mode for writing .cosmo files with TM convention. #864

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merged 6 commits into from
Sep 20, 2023
Merged

Add "--tmcosmo" mode for writing .cosmo files with TM convention. #864

merged 6 commits into from
Sep 20, 2023

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@MtoLStoN MtoLStoN commented Sep 13, 2023 •
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Related to #863. Uses the TM convention for the writing of .cosmo files in xTB when the "--tmcosmo" keyword is used.

Edit: Given the scope of this PR, this will now completely close #863 if merged.

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Add "--tmcosmo" mode for writing .cosmo files with TM convention.
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN mentioned this pull request Sep 13, 2023
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Albkat
Albkat reviewed Sep 14, 2023
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Maybe it makes sense to pass the set%solvInput%tmcosmo value to writeCosmoFile routine. This way you can get rid of the optional attribute, as well as redundant tm variable.

@Albkat Albkat added the enhancement New feature or request label Sep 14, 2023
@MtoLStoN
Add ddvolume module for Volume output (and handling improvement)
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I generally agree. However, I just realized, that the TCosmo type is already available in the routine and I can therefore omit the additional variable in the call completely. This is nice and I would prefer it that way. What do you think?

Additionally, I added a volume output via a custom ddvolume module. It adds a little bit of computational overhead (about 3% for Taxol, I think), so for the moment it's only activated if you are choosing to use the TM convention.

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Remove debugging code snippet.
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN
Include parallelization into ddvolume.
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN added this to the v6.7.0 milestone Sep 20, 2023
Albkat
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Nicely done!
It might be worthwhile to consider adding a regression test for this.

src/prog/main.F90 Outdated Show resolved Hide resolved
@MtoLStoN
Remove unneccesary flag.
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
@MtoLStoN MtoLStoN merged commit 9e67d6e into grimme-lab:main Sep 20, 2023
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@MtoLStoN MtoLStoN deleted the tmcosmo branch September 20, 2023 16:17
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
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Add "--tmcosmo" mode for writing .cosmo files with TM convention. (gr…
da50d3f 
…imme-lab#864)

* Add "--tmcosmo" mode for writing .cosmo files with TM convention.
* Add ddvolume module for Volume output (and handling improvement)

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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Co-authored-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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@Albkat Albkat Albkat approved these changes

@awvwgk awvwgk Awaiting requested review from awvwgk

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COSMO Screening Charge and Volume
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