QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wan.keio on June 25, 2014, 22:13

Title: How to export ABINIT script
Post by: wan.keio on June 25, 2014, 22:13

Sir,

I would like to know how to export an ABINIT input file after the calculation parameter is defined using the script generator if that is even possible.

I am using the ATK 13.8.1 and it is stated there that you can

"Export Abinit scripts to a directory without actually running them (this is not supported from the Script Generator though, you have to add a line in the script)"

If you could please tell me how.
Thanks.

Title: Re: How to export ABINIT script
Post by: Anders Blom on June 26, 2014, 05:04

Ah, this has not been documented fully, I see!

Add the line

Code: python

writeAbinitInput(bulk_configuration, "my_dir")

to your script, where "my_dir" is a directory that must exist. This must be after using setCalculator() to assign the AbinitCalculator to the bulk_configuration.