No worries, I don't know VASP input and so can't really comment on that. I
thought you were looking at other QM codes too? There are a number of codes
I would love to integrate with, and ways that we might extend input
generation, filters/workflows, or other aspects of Avogadro. You could work
on cleaning up some of the compiler warnings, I was planning to look at
some and also quieten some code that produces a lot of debug output.
I am not sure what directions you are most interested in, and so it is
tough to say. That is why we added a number of ideas to hopefully spark
inspiration but have left them intentionally open to being developed.
Quantum Espresso, CP2K, some of the newly open sourced QM codes, etc are
all tempting avenues, as is the more ambitious extension of capabilities
for MD. Geoff may have other ideas too, I am working on greater VTK
integration and there are a number of possibilities in that direction too.
On Tue, Mar 6, 2018 at 4:16 AM, B Adarsh <badar...@gmail.com> wrote:
> Thank you for reviewing the pull request!
> Can you please guide me on how I can proceed further? I would perhaps like
> to work on another issue so that I can get further acquainted with the
> codebase but I also need to keep in mind about the time available before
> the proposal submission deadline. I can maybe work on one or two small
> issues similar to the one I've done now.
> The earlier proposal I've made for VASP input generators will not be a
> good idea, as I am not able to figure out a way to generate the
> pseudopotential files (POTCAR) that VASP needs. My initial intention was to
> export the POSCAR alone, which I think is already doable through the
> "Export molecule" option.
> If you have some other smaller issues I can work on, that would be great.
> Looking forward to hearing your opinion.
>
> On Fri, Mar 2, 2018 at 4:50 PM, B Adarsh <badar...@gmail.com> wrote:
>
>> Please do have a look at the PR I have created
>> https://github.com/OpenChemistry/avogadrolibs/pull/213
>>
>> On Thu, Mar 1, 2018 at 9:42 PM, Marcus D. Hanwell <
>> marcus.hanw...@kitware.com> wrote:
>>
>>> It is not for the generators, it was for some of the data operations (at
>>> least as I saw it) in Python, i.e. let Python modify the molecule in
>>> various ways.
>>>
>>>
>>> On Thu, Mar 1, 2018 at 11:00 AM, B Adarsh <badar...@gmail.com> wrote:
>>>
>>>> I have a small doubt.
>>>> I came across another script "
>>>> *avogadrolibs/avogadro/qtplugins/workflows/workflow.cpp*" that was
>>>> also being invoked everytime for generator script search, and I noticed it
>>>> was already searching the list of locations contained by
>>>> <QStandardPaths::AppLocalDataLocation>/scripts/workflows. What does
>>>> the "workflows" directory signify? Is it meant for local development?
>>>>
>>>> On Thu, Mar 1, 2018 at 1:01 AM, Marcus D. Hanwell <
>>>> marcus.hanw...@kitware.com> wrote:
>>>>
>>>>> On Wed, Feb 28, 2018 at 2:28 PM, Geoffrey Hutchison <
>>>>> geoff.hutchi...@gmail.com> wrote:
>>>>>
>>>>>> > We can come up with some fuller solutions together, it doesn't all
>>>>>> need to be on you.
>>>>>>
>>>>>> I would recommend we use Qt::QStandardPaths
>>>>>> http://doc.qt.io/qt-5/qstandardpaths.html
>>>>>>
>>>>>> I believe the plugin loading system currently uses
>>>>>> QStandardPaths::AppLocalDataLocation:
>>>>>> C:/ProgramData/<APPNAME>
>>>>>> ~/.local/share/<APPNAME>
>>>>>>
>>>>>> I'd recommend we consider QStandardPaths options before picking
>>>>>> ~/.avogadro which is not cross-platform..
>>>>>>
>>>>>
>>>>> Sure, no really strong feelings other than making it reasonably easy
>>>>> to document for the three platforms. We should add a setting to just
>>>>> specify a path too.
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Adarsh Balasubramanian
>>>> Fourth year Undergraduate
>>>> Department of Metallurgical and Materials Engineering
>>>> IIT Madras
>>>> Chennai - 600036
>>>>
>>>
>>>
>>
>>
>> --
>> Adarsh Balasubramanian
>> Fourth year Undergraduate
>> Department of Metallurgical and Materials Engineering
>> IIT Madras
>> Chennai - 600036
>>
>
>
>
> --
> Adarsh Balasubramanian
> Fourth year Undergraduate
> Department of Metallurgical and Materials Engineering
> IIT Madras
> Chennai - 600036
>
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