Menu
▾
▴
Re: [cclib-devel] Fwd: [cclib/cclib] Molcas: Added files for Molcas CCSD calculations (#572)
|
From: Karol L. <kar...@gm...> - 2018-08-03 14:27:28
|
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> >> . >> >> — >> You are receiving this because you were mentioned. >> Reply to this email directly, view it on GitHub >> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fcclib%2Fcclib%2Fpull%2F572%23event-1757335116&data=01%7C01%7Cerb74%40pitt.edu%7Ca035838c1cd04646593308d5f4665647%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=Zq84ztDvj6Kd4P5EThkPLtx%2F%2FGQmlXLsVReim9CbXlY%3D&reserved=0>, >> or mute the thread >> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FAAtZEu5ei_LsdHHZzPlo0OEuATtqdTpJks5uKxwJgaJpZM4Vh5gb&data=01%7C01%7Cerb74%40pitt.edu%7Ca035838c1cd04646593308d5f4665647%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=6V2Iyj%2F3GjPIpkiVcxlkBx1Va5kP%2BjWnVmRmsnDkh8Y%3D&reserved=0> >> . >> >> >> ------------------------------------------------------------ >> ------------------ >> Check out the vibrant tech community on one of the world's most >> engaging tech sites, Slashdot.org! https://na01.safelinks.protect >> ion.outlook.com/?url=http%3A%2F%2Fsdm.link%2Fslashdot& >> data=01%7C01%7Cerb74%40pitt.edu%7Ca035838c1cd04646593308d5 >> f4665647%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=DU >> 8f3tvsD89nEZud7zpbMBsWJQuEV5wx7iCxvJMCLj0%3D&reserved=0 >> _______________________________________________ >> cclib-devel mailing list >> ccl...@li... >> https://na01.safelinks.protection.outlook.com/?url=https%3A% >> 2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Fcclib- >> devel&data=01%7C01%7Cerb74%40pitt.edu%7Ca035838c1 >> cd04646593308d5f4665647%7C9ef9f489e0a04eeb87cc3a526112fd0d% >> 7C1&sdata=loe8cB%2BIUokjmeEZm2gjhLKZAuOgY2FZooFLpio1OJE% >> 3D&reserved=0 >> >> |
