QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: goabinitio on March 24, 2015, 23:18

Title: Bug report: VNL GUI for Optimize Geometry
Post by: goabinitio on March 24, 2015, 23:18

Hi,
I report a bug in using VNL to set OptimizeGeometry parameters. 

It is not possible to input anything in the "Constraints" line, which is supposed to set the list of atoms that are fixed during optimization. I believe this may be a simple GUI bug, probably only for the Mac version of 2014.2 that I am using.

Thanks and regards.

Here are my system and VNL/ATK version info:

Virtual NanoLab - Atomistix ToolKit - Version 2014.2
======================================================
System information
===================
Build: 2014.2.811a2e4
Platform: Darwin
Python 2.7.2
Qt 4.8.5
PyQt 4.10.3

OpenGL information
===================
Vendor: Intel Inc.
Renderer: Intel Iris OpenGL Engine
Version: 2.1 INTEL-10.2.46
Shading language version: 1.20

Title: Re: Bug report: VNL GUI for Optimize Geometry
Post by: Anders Blom on March 25, 2015, 01:48

Just to be sure, did you try to just type "0" (without quotation marks) in the box? Also, you do have a geometry structure loaded, right? Do you see the structure in the 3D window on the Optimization widget? Can you select atoms there with the mouse (that is an alternative to typing in the indices)?