Re: [cclib-devel] cclib and csx

[Karol L. <kar...@gm...>]

I glanced quickly and it looks good. I will take a detailed dive next week
when I get back home (or someone beats me to it).
On Feb 15, 2016 7:31 AM, "Bing Wang" <bwa...@gm...> wrote:

> 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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>>
>