Hello

General Discussion
1

Hello.

I have some skills in Python. And not so good in C++.
I have work experience with PCGAMESS, MPQC, and basic NWChem knowledge
I am interested in helping Avogadro get following features.

Batch & remote execution of QC tasks.
PCGAMESS tuning (if any needed)
MPQC,NWChem support
Implementig my script as extension for Avogadro (simple script that allows
stretch molecules in controlled fashion, using GAMESS as backend)

So feel free to guide me.

P.S.
So about script However I could not find good tutorials on topic. Your wiki
is half full :slight_smile: I could write one.

Could somebody write outline of such tutorial. I ll work details and 'll
wiki it.

Regards, Denis

2

Hi,

On Wed, Apr 7, 2010 at 9:18 AM, Denis Lyubimov lyubimov.denis@gmail.com wrote:

Hello.
I have some skills in Python. And not so good in C++.
I have work experience with PCGAMESS, MPQC, and basic NWChem knowledge
I am interested in helping Avogadro get following features.

Batch & remote execution of QC tasks.

This would require a server side and client side. There are no
examples of this yet but it should be possible in python. You can use
QProcess to run the tasks and use Qt’s network classes to do the
network stuff.

PCGAMESS tuning (if any needed)
MPQC,NWChem support

Writing a MPQC extension include these steps:

  • add new python extension
  • designing a Qt .ui file with the gui (see PyQt documentation)
  • write code to handle gui events (button clicks, …)
  • code for running MPQC (remote or local)
  • handle result

Implementig my script as extension for Avogadro (simple script that allows
stretch molecules in controlled fashion, using GAMESS as backend)
So feel free to guide me.
P.S.
So about script However I could not find good tutorials on topic. Your wiki
is half full :slight_smile: I could write one.
Could somebody write outline of such tutorial. I ll work details and 'll
wiki it.

Improvements to the wiki are always welcome. Is the outline above for
writing a MPQC extension enough? Feel free to ask more specific
questions if needed. You can also find me (or other Avogadro
developers) on irc: irc.freenode.net #avogadro

some links:
http://avogadro.openmolecules.net/wiki/Scripting
http://avogadro.openmolecules.net/wiki/Python_Extensions

Tim

Regards, Denis

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3

Batch & remote execution of QC tasks.

There has been some interest in a related “job manager” which would handle QC jobs on a local host or remotely. This could definitely be written in Python. I think this would be somewhat distinct from Avogadro itself, since other people might like the idea (e.g., merging together job information from multiple clusters).

So about script However I could not find good tutorials on topic. Your wiki is half full :slight_smile: I could write one.

Sadly, there are only 24 hours in a day, so filling the wiki is a slow process. :frowning:

If the “job manager” idea interests you, I have some pointers.

Best regards,
-Geoff