Re: [cclib-devel] Fwd: [cclib/cclib] Molcas: Added files for Molcas CCSD calculations (#572)

[Eric B. <er...@pi...>]

You should think of it in a way similar to GAMESS in terms of naming:

GAMESS/
    basicFirefly8.0/
    basicGAMESS-US2014/
    basicGAMESS-US2017/

Molcas/
    basicMolcas7.0/
    basicMolcas8.0/
    basicOpenMolcas18.0/
    basicOpenMolcas19.0/

though for GAMESS, Firefly has diverged considerably, and OpenMolcas is
just another version of the same program. The non-free version of Molcas
will not be developed further. The reason there may be missing "features",
which are thing we'd never parse anyway, are that they couldn't get
everyone to relicense their code under the GPL.

On Sat, Jul 28, 2018 at 2:04 AM, Karol Langner <kar...@gm...>
wrote:

Just to continue this topic of the Molcas directories... I commetned on
> #571 but I suppose it's not good form to continue discussion on a closed PR
> :)
>
> Functionality may be limited, but if the open version is a strict subset
> of the full version then in my mind they should share the unit test
> logfiles. In other words, if someone were to contribute files from the full
> version, I don't see the value of having separate Molcas/basicMolcas* d
> irectories.
>
> ---------- Forwarded message ----------
> From: Eric Berquist <not...@gi...>
> Date: Fri, Jul 27, 2018 at 3:56 PM
> Subject: Re: [cclib/cclib] Molcas: Added files for Molcas CCSD
> calculations (#572)
> To: cclib/cclib <cc...@no...>
> Cc: "Karol M. Langner" <kar...@gm...>, Mention <
> me...@no...>
>
>
> Merged #572
> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fcclib%2Fcclib%2Fpull%2F572&data=01%7C01%7Cerb74%40pitt.edu%7Ca035838c1cd04646593308d5f4665647%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=XeZllfbxU%2BtUXaR6gjrsVIIaVuIkERMi%2FhmGQXPul4s%3D&reserved=0>
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