Dyall basis sets on Zenodo

[Kenneth Dyall]

Hi everyone,

In case you want to download the Dyall basis sets (in Dirac format), they are now available on Zenodo at https://doi.org/10.5281/zenodo.7574628

Ken.

[Trond SAUE]

Good idea, Ken !

On 1/27/23 00:51, Kenneth Dyall wrote:

In case you want to download the Dyall basis sets (in Dirac format), they are now available on Zenodo at https://doi.org/10.5281/zenodo.7574628

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Trond Saue
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Book: Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

[Ilias Miroslav, doc. RNDr., PhD.]

Dear Ken,

within your zotero space, would you please provide all references to your basis sets, so that users can easily pick them up ? 

In the documentation, we are missing them: http://diracprogram.org/doc/release-22/molecule_and_basis/basis.html

 Also, we are referring there to " Dyall basis set repository", the old one http://dirac.chem.sdu.dk/basisarchives/dyall/index.html . Now we have zotero replacement, right ?

Miro

---

From: dirac...@googlegroups.com <dirac...@googlegroups.com> on behalf of Kenneth Dyall <diracso...@gmail.com>
Sent: Friday, January 27, 2023 0:51
To: Dirac Users <dirac...@googlegroups.com>
Subject: [dirac-users] Dyall basis sets on Zenodo

 

Hi everyone,

In case you want to download the Dyall basis sets (in Dirac format), they are now available on Zenodo at https://doi.org/10.5281/zenodo.7574628

Ken.

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[Kenneth Dyall]

Dear Miro,

I can add the references to the Zenodo site, that makes sense. They are in any case in the header of the basis set files.

Correct, we can now change the old link to the new one. The old repository and page on the dirac.chem.sdu.dk site isn't maintained, and Zenodo is likely more stable long term, which is why I switched to the Zenodo site.

Ken.

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[Kenneth Dyall]

The references to all the basis sets have been added to the Zenodo site, as part of the basis set page.

[Kenneth Dyall]

It's been such a long time since I did anything with the docs - how do I edit them? I want to update the basis set page.

On Fri, Jan 27, 2023 at 2:32 AM Ilias Miroslav, doc. RNDr., PhD. <mirosla...@umb.sk> wrote:

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[Radovan Bast]

dear Ken,

thank you!

As to where: please send a merge request towards this file:
https://gitlab.com/dirac/dirac/-/blob/master/doc/molecule_and_basis/basis.rst

Or you can describe what you would like to have changed and we can do it.

best greetings,
radovan

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[Kenneth Dyall]

Thanks, Radovan. Can I edit this file online with the IDE, and if so what do I do to commit the changes?  Or do I need to create a branch to edit locally and then push. 

I'll get to work on updating it tomorrow.

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[Radovan Bast]

dear Ken,

you can do that all in the browser.

1) https://gitlab.com/dirac/dirac/-/blob/master/doc/molecule_and_basis/basis.rst

2) the blue edit/IDE button towards the top, change to "Edit this file only"

3) edit the file

4) bottom of page: change commit message and "Commit changes" and make
sure "start a new merge request with these changes" is checked

5) this will open a merge request form

thank you!
radovan

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