Re: [cclib-devel] cclib and csx

[Bing W. <bwa...@gm...>]

Hi Karol and other cclib developers,

Sorry about the delayed response. I have been working on the cclib and csx
integration. Here is the list I added into cclib:

1. The cclib is able to write out the csx file using ccwrite.
2. I added the NMR parsing into Gamess, NWChem, QChem modules. (Gaussian is
coming).
3. I added the vibrational analysis parsing into NWChem.
4. Many other minor fixes.

You could check out my codes at https://github.com/chemsem/cclib

If you think everything is fine, I could check my codes into the main
repository of cclib.

Once the csx file generated, you could publish it on our portal
demo386.chemsem.com (registration first). The uploading instruction is the
following:

1. click "Add publication" button, and a basic information page pops up.
2. fill out those basic information (title, abstract, category, etc.)
3. click "save changes" button, and a "Data sets" tab appears.
4. click "Browse" button, select the csx file you want to upload in your
local machine.
5. select "Add CSX/CML file" option in the dropdown box.
6. click "Upload file".

Even better, at step 4, you could directly select the output file from
quantum chemistry, and at step 5, select "Add Output file". You could do
this because our portal uses my version of cclib to parse the output file.

If you have any questions and comments, please let me know!

Bing


On Tue, Dec 1, 2015 at 2:03 AM, Karol Langner <kar...@gm...>
wrote:

> Hi Bing,
>
> Of course, this would be a welcomed addition to cclib. The goal of this
> library is to facilitate interchange between computational chemistry
> formats and enable new methods on that basis. So what you are proposing
> fits this exactly. Please feel free to contribute code, preferably by
> submitting a pull request on github.
>
> Let us know if you have any questions.
>
> Karol
>
>
>
> On Fri, Nov 13, 2015 at 8:17 AM, Bing Wang <bwa...@gm...> wrote:
>
>> Dear cclib developers.
>>
>> My name is Bing Wang, a programmer at Chemical Semantics, Inc. (
>> www.chemicalsemantics.com). Our company is trying to apply the semantic
>> web into computational chemistry data. We have developed our XML format,
>> which is called CSX, for containing the computational chemistry data. The
>> cclib fits our needs very well. I am wondering if we could contribute our
>> code into cclib so that cclib users could generate the CSX file and upload
>> into our portal.
>>
>> Thank you!
>>
>> Bing
>>
>>
>>
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