[Openchemistry-developers] Regarding the proposal (GSoC 2018)

[Karol Langner]

If we want to go after MOLCAS seriously, we could contact the devs there
and ask for an evaluation version or them to generate files with the most
recent version.

On Thu, Mar 15, 2018, 7:17 AM Eric Berquist <erb74 at pitt.edu> wrote:

> 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 <ks05111996 at gmail.com>
> wrote:
>
>>
>> This sender failed our fraud detection checks and may not be who they appear to be. Learn about
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>> 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 <karol.langner at gmail.com>
>> 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_chemistry_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 <ks05111996 at gmail.com>
>>> 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
>>>>
>>>>
>>>> ‌
>>>>
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>>>>
>>>>
>>>
>>
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>
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