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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Gaussian format #68

Closed addman2 closed 2 years ago

addman2 commented 3 years ago

I don't know why but Gaussian format is missing in the repository. It would be usefull for me (and some others) to have also this oe included.

Add Gaussian format for ECPs that match '[A-z]{1,2}.ccECP.gamess' regex and basis sets that match '[A-z]{1,2}.(aug-)?cc-p[A-Z1-9]+.gamess'.

prckent commented 3 years ago

Thanks for these. It is a valid point. How did you prepare these? To keep them maintained and consistent in future we could use a tool+script to make these consistent with the molpro ones.

addman2 commented 3 years ago

I can add the generating scripts to the repository as well if you want. Just tell where is an appropriate location.

prckent commented 3 years ago

Great to hear you have scripts and can contribute them. I suggest in a directory recipe_scripts at the top level to keep distinct from the website files and from the actual recipes.

addman2 commented 3 years ago

There are two scripts. One is a command line utility I wrote a long time ago converting GAMESS format to Gaussian one and the second is walker through the recipes searching for Gamess formats.

prckent commented 2 years ago

Apologies for not already merging this. Will get this merged next week assuming we can run the scripts successfully.

addman2 commented 2 years ago

np, tell me if there are some problems.

prckent commented 2 years ago

I was able to run your scripts for all the recently added ECPs and basis sets. I have not run any with Gaussian, but the few I checked looked OK by eye.

Thanks again for these scripts and the conversions to Gaussian formats.