[QE-users] Quantum Mobile 24.04.0 has qe-7.4.1 which is a broken version of Quantum Espresso

[Lustig, Steve]

The update and install functions did do some work, but ultimately they did not fix the same problem error message upon running the pwgui command. In your other email you indicated how to deactivate conda, this is what allows pwgui to run!

Thank you very much for all your help!


~~~~_/)~~~_/)~~~_/)~~~_/)~~~~
Steve Lustig, PhD, FRSC, NAI (he/him/his)
Associate Professor
Department of Chemical Engineering
Northeastern University
https://coe.northeastern.edu/people/lustig-steve



From: Pietro Davide Delugas <pdelugas at sissa.it>
Date: Thursday, June 19, 2025 at 2:46 AM
To: Lustig, Steve <s.lustig at northeastern.edu>, users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: Quantum Mobile 24.04.0 has qe-7.4.1 which is a broken version of Quantum Espresso
You don't often get email from pdelugas at sissa.it. Learn why this is important<https://aka.ms/LearnAboutSenderIdentification>
From the error message, it appears that the various directories of the qe package have been relocated according to some Conda logic, which is why the Makefile iCs not working. But the lines that fail are those using relative path, the line that updates the link to the library uses (maybe by mistake) an absolute path so it should have been executed. Could you give a try and rerun the pwgui command ?

In case it still doesn't work, check the error message to see if it complains because it can't find   some libraries:  itk or Iwidgets, try to install them:
 sudo apt update; sudo apt install itk3 iwidgets4 .
Retry running pwgui. Pay attention that conda many times hides the paths to libraries; so if it still doesn't work and you have a conda environment active. Deactivate it and rerun the command.
I hope that it eventually works
greetings
Pietro
________________________________
From: Lustig, Steve <s.lustig at northeastern.edu>
Sent: Wednesday, June 18, 2025 19:10
To: Pietro Davide Delugas <pdelugas at sissa.it>; users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: Quantum Mobile 24.04.0 has qe-7.4.1 which is a broken version of Quantum Espresso


Pietro, thank you for your suggestion. The make init command executed in the GUI/PWgui directory failed and created a long list of error messages. The first set of error messages are related to trying to find …/Doc/… files. Here is a screenshot of the last error messages

[cid:image001.png at 01DBE052.47C27CF0]





~~~~_/)~~~_/)~~~_/)~~~_/)~~~~

Steve Lustig, PhD, FRSC, NAI (he/him/his)

Associate Professor

Department of Chemical Engineering

Northeastern University

https://coe.northeastern.edu/people/lustig-steve

 e





From: Pietro Davide Delugas <pdelugas at sissa.it>
Date: Wednesday, June 18, 2025 at 12:15 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>, Lustig, Steve <s.lustig at northeastern.edu>
Subject: Re: Quantum Mobile 24.04.0 has qe-7.4.1 which is a broken version of Quantum Espresso

You don't often get email from pdelugas at sissa.it. Learn why this is important<https://aka.ms/LearnAboutSenderIdentification>

hello

it may work or not,  go inside the GUI/PWgui  folder and there type

make init

The link will be updated to the new location, if the tcl libraries are there pwgui should work, otherwise install them with apt

pietro

________________________________

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lustig, Steve via users <users at lists.quantum-espresso.org>
Sent: Wednesday, June 18, 2025 17:27
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Quantum Mobile 24.04.0 has qe-7.4.1 which is a broken version of Quantum Espresso



The current quantum mobile 24.04.0 appears to contain a standard installation of qe-7.4.1, however qe-7.4.1 is defective. The executable pwgui fails with the error message:

can't find package itk

    while executing

"package require itk”



There appear to be incorrect directory assignments in the installation, one  I found is  “/home/pietro" (this is nowhere in my computer or quantum mobile virtual machine). Tcl-tk is foreign to me, but I see the virtual machine does have itk, but the pwgui and guid scripts cannot find itk for some reason.



I see that the same error message occurs after any fresh install of qe-7.4.1, so I believe there is a configuration error in qe-7.4.1 (that I am unable to solve). I would appreciate any help as I can’t yet contribute to the community.



Sincerely,
Steve

~~~~_/)~~~_/)~~~_/)~~~_/)~~~~

Steve Lustig, PhD, FRSC, NAI (he/him/his)

Associate Professor

Department of Chemical Engineering

Northeastern University

https://coe.northeastern.edu/people/lustig-steve




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