Python package

[Juan Jose Aucar]

Good afternoon,

I have been using the CSM website for a while now, and I am truly grateful that you have made this useful tool available to the public.

I would like to inquire whether you currently have, or have plans to develop, a Python package. This would enable users to incorporate your code into a Python environment.

Thanks!
Juan J. Aucar

[Continuous Symmetry Measures (CSM)]

Dear Juan Jose Aucar,

Thank you for the kind feedback. I'm glad to hear you found it useful.

The CSM code is written mostly in Python and is available through GitHub at:

https://continuous-symmetry.github.io/CSM-OUI/ 

Please let us know if this was integrated in other codes. 
All the best,

Prof. Inbal Tuvi-Arad

[Juan Jose Aucar]

Dear Prof. Inbal Tuvi-Arad:

Thank you so much for your response.
I'm currently working on integrating it with my existing code. Once I successfully accomplish that, I'll keep you posted.

I apologize if my questions are naive, but I'm facing some challenges while attempting to install CSM. I followed the instructions provided on https://github.com/continuous-symmetry-measure/csm without success.

Initially, I tried using pip:
(https://pypi.org/project/csm/)
pip install csm

However, I encountered errors, mainly because I don't have openbabel installed (and I may try to avoid it if possible)

Subsequently, I attempted the Docker approach:
docker pull teamcsm/csm


But I'm unsure about how to use it once it's downloaded. Moreover, I would like to set it up within a virtual environment.

Considering that I plan to integrate CSM with my Python package, I'm inclined towards installing it via PyPy.
I would greatly appreciate any recommendations or guidance you can provide.

Once again, thank you for your assistance.

Best regards,
Juan J. Aucar

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[Juan Jose Aucar]

Dear Prof. Inbal Tuvi-Arad,


I've managed to use the CSM software with docker.

I'm trying to reproduce some results I get from https://csm.ouproj.org.il/molecule
In there I upload my molecule and I perform a CCM calculation with 20 for the maximal degree of Sn to include in the calculation.

In the docker I try to get same results with
csm exact CH --input molecule.xyz --output salida_ccm --keep-structure --babel-bond

but I get another result for "CHIRALITY" and also a different direction vector.

All I need is the nearest symmetric structure (so to get the right direction vector is enough for what I need).

Thanks in advance,
Juan J. Aucar

[Continuous Symmetry Measures (CSM)]

Dear  Juan J. Aucar,

I'm glad you solve the installation issues. 

With exact calculation the website and the docker version should produce the same results. 
The nearest symmetric structure is part of the output files produced by the software. 
If you still encounter problems you may send me an email with the specific molecule.

All the best,

Prof. Inbal Tuvi-Arad