<div dir="ltr"><div>Hi Kunal,<br><br></div><div>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:<br></div><div><br><a href="https://git.io/vxLjf">https://git.io/vxLjf</a><br><br></div><div>I think some basic things were working, so it might be a good starting point, at least for the calculations it contains.<br></div><div><br></div>Eric<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 15, 2018 at 3:33 AM, Kunal Sharma <span dir="ltr"><<a href="mailto:ks05111996@gmail.com" target="_blank">ks05111996@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Hey Karol,<br>
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</div>
<div>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.<br>
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<div>Additionally, I will make sure to select relevant softwares and show proper time-line about the implementation of their parsers.<br>
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<div>Regarding <a href="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" target="_blank">
https://github.com/cclib/cclib<wbr>/issues/191</a>, 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.<br>
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<div>Thanks a lot.<br>
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<div>Regards,<br>
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<div>Kunal Sharma<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Mar 14, 2018 at 9:09 PM, Karol Langner <span dir="ltr">
<<a href="mailto:karol.langner@gmail.com" target="_blank">karol.langner@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Hi Kunal,
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>For new parsers, there are at least two active issues for cclib concerned with new parsers: <a href="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" target="_blank">https://github.com/cc<wbr>lib/cclib/issues/180</a>
and <a href="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" target="_blank">https://github.com/cclib/c<wbr>clib/issues/191</a>.
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: <a href="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" target="_blank">https://en.wikipedia.<wbr>org/wiki/List_of_quantum_chemi<wbr>stry_and_solid-state_physics_<wbr>software</a></div>
<div><br>
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<div>HTH,</div>
<div>Karol</div>
<div><br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">
<div>
<div class="m_7018280962731354240h5">On Tue, Mar 13, 2018 at 8:26 PM, Kunal Sharma <span dir="ltr"><<a href="mailto:ks05111996@gmail.com" target="_blank">ks05111996@gmail.com</a>></span> wrote:<br>
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<div>Hello mentors,<br>
<br>
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I have created a pull request for cclib issue #452 and have started to work on my proposal for the following topics:
<br>
1. Implement New Parsers <br>
2.<span class="m_7018280962731354240m_9041476636530359420m_-5555344246171267610m_96365603781659456gmail-mw-headline" id="m_7018280962731354240m_9041476636530359420m_-5555344246171267610m_96365603781659456gmail-Project:_Implement_QC_JSON_schema_in_cclib">Implement QC JSON schema in cclib</span><br>
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3. Advanced Analysis of Quantum Chemistry data<br>
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<b>I want to club 2 out of th 3 above mentioned topics as my project for GSoC 2018.<br>
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</b></div>
<b>I have the following queries I need your help with.<br>
<br>
</b></div>
1. What new parsers are we looking at to implement?<br>
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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.<br>
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3. What is the exact end goal for the QC JSON schema project?<br>
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<div>4. Along with the proposal what other work can I begin that will help the chances of my proposal being selected?<br>
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<div>I have started work on my proposal and will get the first draft (for you to look through) ready in a few days.<br>
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Thank you.<br>
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Yours truly,<br>
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Kunal Sharma<br>
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