Bug report & feature request for adf2stowf.py utility

[Vladimir_Konjkov]

Hello CASINO developers,

The adf2stowf.py utility included in the CASINO distribution is not working.
This is due to the fact that the scipy.weave module is outdated and no longer supported in recent versions of SciPy, along with several other minor issues.
I have created a project at https://github.com/Konjkov/adf2stowf with fixes and examples of the corrected script's functionality. However, upgrading to Python 3.10+ is not feasible, and I am dissatisfied with the loss of virtual orbital information. Additionally, the conversion fails for hydrogen atom.
I would prefer a lightweight script that does not perform cusp correction and generate plots but preserves virtual orbital information.

Best regards,
Vladimir.

[Neil Drummond]

Thanks for this. I don't think any of us have access to ADF. Perhaps it would be best if we were simply to remove adf2stowf from CASINO and replace it with a note pointing to your version on GitHub.

Best wishes,

Neil.

[Vladimir_Konjkov]

ChatGPT told me that instead of scipy.weave, I could use pybind11 and rewrote part of the code as an example https://github.com/Konjkov/adf2stowf/bl ... stowfn.cpp, also fixed the calculation for the hydrogen atom and added comments... I think it will also help with the virtual orbitals.

Fashion exists in any area of human activity, including quantum chemistry. Right now, using LLMs such as ChatGPT, and others is all the rage, just as quantum Monte Carlo methods became widely adopted in their time.

[Neil Drummond]

ChatGPT told me that instead of scipy.weave, I could use pybind11 and rewrote part of the code as an...

I've spent much of my life so far happily telling computers what to do. I do hope it's not going to be the other way round in the future.

[Vladimir_Konjkov]

ChatGPT told me that instead of scipy.weave, I could use pybind11 and rewrote part of the code as an...

I've spent much of my life so far happily telling computers what to do. I do hope it's not going to be the other way round in the future.

I called it Cognilator (noun) - A device or system designed to assist human reasoning and cognitive processes, analogous to how a Сalculator assists with mathematical computations. A cognitive aid that helps users think through problems, analyze information, organize thoughts, or enhance decision-making capabilities.

LLMs cannot think complex thoughts (https://metr.org/blog/2025-03-19-measur ... ong-tasks/). Even if the complexity of tasks that LLMs can solve at a 50% success rate grows exponentially, the most complex problems will still remain ours.

PS: The sad social consequence will be an increasing number of people who essentially solve nothing in their lives—not only in terms of solving mathematical problems, but in the broader sense of making decisions at all.