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

[Karol L. <kar...@gm...>]

Thanks for that additional context, I was not aware of it. I though it was
a strict subset that will continue to lag behind the closed version. Makes
me happy to see the closed version not being developed further.

On Sat, Jul 28, 2018 at 9:39 PM, Eric Berquist <er...@pi...> wrote:

> 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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