OVITO Forum

OVITO => Support Forum => Topic started by: computational on October 24, 2018, 10:58:27 AM

Title: Quantum espresso files
Post by: computational on October 24, 2018, 10:58:27 AM
Hi,
Can we import quantum espresso input files in ovito?
Looking forward to a reply.
Thanks
Title: Re: Quantum espresso files
Post by: Constanze Kalcher on October 24, 2018, 01:24:42 PM
Hi,
here's the list of file formats that can be imported in OVITO 3.0.
http://ovito.org/manual_testing/usage.import.html (http://ovito.org/manual_testing/usage.import.html)

-Constanze
Title: Re: Quantum espresso files
Post by: computational on October 25, 2018, 08:12:16 AM
Thanks...
Is there any possibility that quantum espresso input files be supported by Ovito?
Looking forward to a reply.
Thanks
Title: Re: Quantum espresso files
Post by: Alexander Stukowski on October 25, 2018, 08:36:24 AM
Yes, we may be able to add I/O support for QE files to Ovito in the future.

I am not familiar with the QE software myself and the data file formats it uses. Would you be interested in reading just the input files of QE with Ovito, or also the output files? Perhaps you can post an example file that you would like to open with Ovito. That would be helpful.
Title: Re: Quantum espresso files
Post by: computational on October 25, 2018, 01:08:10 PM
Thanks...
It will be a great help if Ovito can read the input espresso files. At present, I have 150 QE input files and I need to animate them using Ovito. It's a big hassle for me to use a third party software to first convert all the input files to xyz or any other suitable format for Ovito.
Title: Re: Quantum espresso files
Post by: Constanze Kalcher on October 25, 2018, 01:42:02 PM
As Alexander said, it would be helpful if you provide us with an example file. Then we can look into this.

-Constanze
Title: Re: Quantum espresso files
Post by: computational on October 25, 2018, 07:05:53 PM
Thanks.
The sample file has been provided.
I hereby request you to please let me know if the above requirement can be implemented in Ovito.
Title: Re: Quantum espresso files
Post by: computational on January 23, 2019, 12:48:10 PM
Hi,
Does Ovito read QE files using the script reader?
Thanks
Title: Re: Quantum espresso files
Post by: Constanze Kalcher on January 23, 2019, 01:44:15 PM
Hello,
we are not sure what you mean by "script reader", please explain.

-Constanze
Title: Re: Quantum espresso files
Post by: computational on January 23, 2019, 02:19:25 PM
The "script reader" which is used to run python scripts.
Title: Re: Quantum espresso files
Post by: Alexander Stukowski on January 23, 2019, 02:52:37 PM
You are probably referring to the import_file() (http://ovito.org/manual_testing/python/modules/ovito_io.html#ovito.io.import_file) Python function. Yes, this function can load all file formats that are supported by the graphical program version, including the QE format.