QuantumATK Forum

QuantumATK => Plugin Development => Topic started by: kstokbro on June 11, 2012, 23:20

Title: Quantum espresso import/export plugin
Post by: kstokbro on June 11, 2012, 23:20

There is now a new plugin which can import and export the geometry from  PWSCF.

The plugin is installed by opening the addon manager (via help menu in VNL) and install the plugin called espresso filters.
You can now import/export pwscf geometries in the new builder.
Please post if you find any problems/structures that are not imported/exported correctly

Title: Re: Quantum espresso import/export plugin
Post by: kstokbro on June 25, 2015, 14:08

There is improved support for Quantum Espresso in ATK-2015 to be released soon, and there is a short tutorial:

http://www.quantumwise.com/publications/tutorials/item/875-virtual-nanolab-as-gui-for-quantum-espresso

Title: Re: Quantum espresso import/export plugin
Post by: dlnguyen on May 10, 2016, 03:49

Hi,
Could anyone please tell me how to export Quantum Espresso input file with the ATOMIC_POSITIONS in {crystal} instead of {alat} ?

Title: Re: Quantum espresso import/export plugin
Post by: Jess Wellendorff on May 10, 2016, 09:33

You can't. The exporter only uses alat units, which is also the default when Quantum Espresso reads the input file.

Title: Re: Quantum espresso import/export plugin
Post by: Anders Blom on May 10, 2016, 11:45

You can always rewrite the plugin slightly yourself to support this, I guess. The code is on lib/{python2.7}/site-packages/AddOns/QuantumEspressoPlugins in the installation.

Title: Re: Quantum espresso import/export plugin
Post by: russelldonnell on August 16, 2016, 18:54

Quote from: kstokbro on June 11, 2012, 23:20

There is now a new phenq weight loss pills review (http://ohdivinehealth.com/phenq-review/) which can import and export the geometry from  PWSCF.

The plugin is installed by opening the addon manager (via help menu in VNL) and install the plugin called espresso filters.
You can now import/export pwscf geometries in the new builder.
Please post if you find any problems/structures that are not imported/exported correctly

Oh ! this plugin is very useful. It is going to solve a lot of people's problems.
Installation is quite easy which makes it wonderful to work with. I would love to see other misc plugins like this.

Title: Re: Quantum espresso import/export plugin
Post by: Jess Wellendorff on August 17, 2016, 11:43

Very happy to hear that you like the Quantum ESPRESSO plugin!