Issue with SOAP Descriptor: AttributeError: module 'dscribe' has no attribute 'ext'

[deepakpawar2310]

Hi Everyone !
I am currently using SOAP (Smooth Overlap of Atomic Positions) descriptors for molecular systems. However, I am facing an issue while trying to create a SOAP descriptor using the dscribe library.

The specific error message I encounter is:

AttributeError: module 'dscribe' has no attribute 'ext'

Upon researching this error, it seems that in the version of dscribe I am using, the ext attribute is no longer available. This has caused problems with the creation of the SOAP descriptor in my code.

Here's a snippet of the relevant code:

**from dscribe.descriptors import SOAP

SOAP descriptor settings

species = ["Cu"]
cutoff = r_cut
n_max = n_max
l_max = l_max
periodic = False
sigma = 0.01 * cutoff

Create the SOAP descriptor

soap_descriptor = SOAP(
species=species,
rcut=cutoff,
nmax=n_max,
lmax=l_max,
sigma=sigma,
periodic=periodic,
average=True
)**

The error occurs during the following line:

soap_result = soap_descriptor.create(atoms)

I would greatly appreciate any insights or suggestions on how to resolve this issue with the dscribe library. Perhaps there have been changes to the library, and I need to use an alternative approach or version.

Is there any alternative way to create a SOAP descriptor in dscribe that does not rely on the ext attribute? Any guidance or workaround would be immensely helpful.

Thank you all for your time and expertise. I look forward to your valuable inputs and suggestions.

[deepakpawar2310]

This is the SOAP descriptor

average_soap = SOAP(
species=["Cu"],
r_cut=rr_cut,
n_max=n_max,
l_max=l_max,
periodic=False,
rbf="gto",
sigma=0.01 * rr_cut
)

[lauri-codes]

Hi @deepakpawar2310: Which version of dscribe are you using? You can see this with e.g. pip list

[lauri-codes]

The dscribe.ext module is very important and should be part of every successful installation. I would suspect that something has gone wrong with your installation. In order to debug this, I would need to know your OS, your dscribe version, and the way you installed the package (from source, using pip, or using conda).

[deepakpawar2310]

Hi It's working for me !! However, I am using Ubuntu 220.04 Version !! Thank you !!

…

On Wed, Aug 2, 2023 at 9:06 PM Lauri Himanen ***@***.***> wrote: The dscribe.ext module is very important and should be part of every successful installation. I would suspect that something has gone wrong with your installation. In order to debug this, I would need to know your OS, your dscribe version, and the way you installed the package (from source, using pip, or using conda). — Reply to this email directly, view it on GitHub <#118 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AECR3M4JFTMYIKEZBHKS6ADXTJXYPANCNFSM6AAAAAA2UULIOY> . You are receiving this because you were mentioned.Message ID: ***@***.***>

-- *Regards* Deepak K Pawar Research Scholar Department of Mechanical Engineering IIT Madras, Chennai, India Mob No: +91-7208385265