Re: [cclib-devel] [Openchemistry-developers] Regarding the proposal (GSoC 2018)

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

Hi Kunal,

I started work on the Molcas parser several years ago when I was trying to
use Molcas for some of my work. Unfortunately, it looks like I deleted the
branch but kept all the work and some initial inputs/outputs in a patch:

https://git.io/vxLjf

I think some basic things were working, so it might be a good starting
point, at least for the calculations it contains.

Eric

On Thu, Mar 15, 2018 at 3:33 AM, Kunal Sharma <ks0...@gm...> wrote:

> This sender failed our fraud detection checks and may not
> be who they appear to be. Learn about spoofing
> <http://aka.ms/LearnAboutSpoofing>
> Feedback <http://aka.ms/SafetyTipsFeedback>
> Hey Karol,
>
> Thanks for the reply. I understand and will make sure that I choose a
> project which I am most confident in completing in this GSoC term.
>
> Additionally, I will make sure to select relevant softwares and show
> proper time-line about the implementation of their parsers.
>
> Regarding https://github.com/cclib/cclib/issues/191
> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fcclib%2Fcclib%2Fissues%2F191&data=01%7C01%7Cerb74%40pitt.edu%7C43856b33cc2d4561e00608d58a470d23%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=5yfZpDNuTZkvHKFImuzH3oiFeea2ZTRsDykp5AxI7yo%3D&reserved=0>,
> can someone please send me an output file for MOLCAS so that I may be able
> to go through it and see how I would go about implementing its parser.
>
> Thanks a lot.
>
> Regards,
> Kunal Sharma
>
>
>
>
>
> ‌
>
> On Wed, Mar 14, 2018 at 9:09 PM, Karol Langner <kar...@gm...>
> wrote:
>
>> Hi Kunal,
>>
>> First of all, I need to say that bunching projects together will not
>> necessarily increase your chances. We would much prefer to get one high
>> quality project that will be finished comprehensively, than 2-3 projects
>> with minimal implementations. I think there is enough room for a whole
>> summer's worth of coding for all of these projects. So we might be
>> concerned whether you can take on that much work.
>>
>> For new parsers, there are at least two active issues for cclib concerned
>> with new parsers: https://github.com/cclib/cclib/issues/180
>> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fcclib%2Fcclib%2Fissues%2F180&data=01%7C01%7Cerb74%40pitt.edu%7C43856b33cc2d4561e00608d58a470d23%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=3yegMDS6hNmiFas1Si61Sj9goBhvrAyJye6eAgP9Yig%3D&reserved=0>
>> and https://github.com/cclib/cclib/issues/191
>> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fcclib%2Fcclib%2Fissues%2F191&data=01%7C01%7Cerb74%40pitt.edu%7C43856b33cc2d4561e00608d58a470d23%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=5yfZpDNuTZkvHKFImuzH3oiFeea2ZTRsDykp5AxI7yo%3D&reserved=0>.
>> Please also do you own research about what programs you think would be good
>> to parse. A reasonable place to start would be, for example, the Wikipedia
>> page listing computation chemistry programs. We'd be most interested,
>> probably, in programs that support Hartree-Fock and post-HF methods:
>> https://en.wikipedia.org/wiki/List_of_quantum_chemi
>> stry_and_solid-state_physics_software
>> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FList_of_quantum_chemistry_and_solid-state_physics_software&data=01%7C01%7Cerb74%40pitt.edu%7C43856b33cc2d4561e00608d58a470d23%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=uqpUQFTWQM8%2BWdtGVc0ssixRJBgLRIbhiMvbFcNF98A%3D&reserved=0>
>>
>> HTH,
>> Karol
>>
>>
>> On Tue, Mar 13, 2018 at 8:26 PM, Kunal Sharma <ks0...@gm...>
>> wrote:
>>
>>> Hello mentors,
>>>
>>> I have created a pull request for cclib issue #452 and have started to
>>> work on my proposal for the following topics:
>>> 1. Implement New Parsers
>>> 2.Implement QC JSON schema in cclib
>>> 3. Advanced Analysis of Quantum Chemistry data
>>>
>>>
>>>
>>> *I want to club 2 out of th 3 above mentioned topics as my project for
>>> GSoC 2018. *
>>>
>>>
>>> *I have the following queries I need your help with. *
>>> 1. What new parsers are we looking at to implement?
>>> 2. Can I club together two topics? I think working for about 35-40 hours
>>> a week will be give me enough time to implement two topics.
>>> 3. What is the exact end goal for the QC JSON schema project?
>>> 4. Along with the proposal what other work can I begin that will help
>>> the chances of my proposal being selected?
>>>
>>> I have started work on my proposal and will get the first draft (for you
>>> to look through) ready in a few days.
>>>
>>> Thank you.
>>>
>>> Yours truly,
>>> Kunal Sharma
>>>
>>>
>>> ‌
>>>
>>> _______________________________________________
>>> Openchemistry-developers mailing list
>>> Ope...@pu...
>>> https://public.kitware.com/mailman/listinfo/openchemistry-developers
>>> <https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fpublic.kitware.com%2Fmailman%2Flistinfo%2Fopenchemistry-developers&data=01%7C01%7Cerb74%40pitt.edu%7C43856b33cc2d4561e00608d58a470d23%7C9ef9f489e0a04eeb87cc3a526112fd0d%7C1&sdata=pV5K%2B1eegTySkiqZMP140wxuCv9qAMroFYL5o9Tt0ug%3D&reserved=0>
>>>
>>>
>>
>
> _______________________________________________
> Openchemistry-developers mailing list
> Ope...@pu...
> https://na01.safelinks.protection.outlook.com/?url=
> https%3A%2F%2Fpublic.kitware.com%2Fmailman%2Flistinfo%
> 2Fopenchemistry-developers&data=01%7C01%7Cerb74%40pitt.edu%
> 7C43856b33cc2d4561e00608d58a470d23%7C9ef9f489e0a04eeb87cc3a526112
> fd0d%7C1&sdata=pV5K%2B1eegTySkiqZMP140wxuCv9qAMroFYL5o9Tt0ug%3D&reserved=0
>
>