NWChem and Python

Viewed 136 times, With a total of 1 Posts

Just Got Here

Threads 1
Posts 1

10:23:45 AM PDT - Tue, May 1st 2012
Dear all! I have the following questions. The NWChem can be controlled via snipplets of Python code. However, I do not understand, if the opposite can be done: can some parts (libraries) of NWChem be accesses from a Python interpreter? If the answer is yes, how can I do that? And if the answer is no, then are there some plans for that? It can be a great help of gluing quantum chemistry software to some other numerical codes.

Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
Profile
Send PM

Forum Vet

Threads 3
Posts 339

1:39:41 PM PDT - Tue, May 1st 2012
No, the reverse cannot be done. This would require huge amounts of work as the Python interpreter needs to start up parallel NWChem processes, needs to put all the runtime data NWChem needs in the right places in memory, etc. For example, if you want to get an Fock matrix or SCF energy, Python needs to get all necessary data in the runtime database format NWChem uses, provide an appropriate handle, and then call the task. Bert Quote:Oseledets May 1st 5:23 pm Dear all! I have the following questions. The NWChem can be controlled via snipplets of Python code. However, I do not understand, if the opposite can be done: can some parts (libraries) of NWChem be accesses from a Python interpreter? If the answer is yes, how can I do that? And if the answer is no, then are there some plans for that? It can be a great help of gluing quantum chemistry software to some other numerical codes.

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC