about installing USPEX-2022.1.0

[forough rezaie]

Hi everyone,
I installed uspex-2022.1.0-cp39-cp39-linux_x86_64.whl in a virtual environment, which constructed by python3.9. Installation was completed. I try to run uspex with "uspex -r" command, but error was observed. The full text of error was attached as a log file. Can anyone help me?

[Shubham Agarwal]

Hello,

The Error is coming from an incompatibility between USPEX and the ASE (Atomic Simulation Environment) version installed in your uspex_env. Try the following steps:

1. Install Conda and create a conda environment named "uspex". 

2. Activate the environment using "conda activate uspex". 

3. Upgrade ASE using "pip install --upgrade ase"

4. Before launching the "uspex -r", try to verify the label support in Python. 

Hope this will solve this issue. 

best,

SAg

On Tue, 6 May 2025 at 18:04, forough rezaie <foroughr...@gmail.com> wrote:

Hi everyone,
I installed uspex-2022.1.0-cp39-cp39-linux_x86_64.whl in a virtual environment, which constructed by python3.9. Installation was completed. I try to run uspex with "uspex -r" command, but error was observed. The full text of error was attached as a log file. Can anyone help me?

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[forough rezaie]

Thanks SAg for your suggestion. I tried these steps and tried to verify label support by python. But, it doesn't support label. I also try other version of ASE such as 3.25, 3.22.1, 3.19.2, etc. Do you know the compatible version of ASE for this version of USPEX?

best,

Forough

[Shubham Agarwal]

Hi,

I guess 3.22 or a later version should work. Can I know how you tested labels in Python? The best way to test it is to produce a crystal structure. For example;

from ase.build import bulk
from ase.io.vasp import write_vasp

structure= bulk('Si')
write_vasp('POSCAR', structure, label='Si', direct=True, vasp5=True)

Try this to test your label. If you see any error, please post it to understand the error further. 

best,

SAg

To view this discussion visit https://groups.google.com/d/msgid/uspex/095f1e1d-812b-45d0-ac19-b03c4d9751acn%40googlegroups.com.

[forough rezaie]

I tried this code in python:
from ase import Atoms
atoms = Atoms('H2O')
atoms[0].info['label'] = 'H1'

****

should I try your suggested lines in python? I attached the picture of terminal.

excuse me if my question is so basic.

[Shubham Agarwal]

It looks fine. Maybe you just try to run the example given by USPEX. I am using the USPEX_2023.0.2 version, and it works fine for me after a lot of trouble. You can also try this version of USPEX, if you want to. 

To view this discussion visit https://groups.google.com/d/msgid/uspex/0a6bcdc9-b3ce-487a-af40-7f0e97157ce8n%40googlegroups.com.

[forough rezaie]

Sorry for the late reply. I was trying the version of USPEX you suggested. The version USPEX_2023.0.2 is not available right now. I am trying to install another version of USPEX. It is strange to me that the installation of USPEX_2023.0.3 or 2023.1.0 is done without any errors. But running the program results in incomplete data display. "folder results1" and file "log" are attached to the form (EX31_2D_varcomp_SnS_VASP). All the steps I used for installation are:

Create an env: "python3.10 -m venv uspex_env"

Activate env: "source /path to uspex_env/bin/activate"

Install USPEX: "pip install uspex-2023.1.0-cp310-cp310-linux_x86_64.whl"

Run an example (EX31_2D_varcomp_SnS_VASP): Move the random_cell file to the example directory and enter the command "uspex -r" in an enabled terminal

[Shubham Agarwal]

Hi,

I am not sure about this: Create an env: "python3.10 -m venv uspex_env"

I installed the Anaconda environment and then created the uspex environment. I also tested the same example, which ran successfully. Though I got different results compared to those provided in the reference folder. 

best,

SAg

To view this discussion visit https://groups.google.com/d/msgid/uspex/bb0cf8c4-38c9-4e0d-b57a-6d783b345832n%40googlegroups.com.