Installation issues: Need specific package versions

[AB-physics]

Hello,

I am trying to install and run your project, but I am encountering multiple issues during the installation process. It seems that the exact versions of the required packages and dependencies are not clearly specified in the documentation or configuration files (such as requirements.txt or setup.py). This causes some packages to be installed with incorrect versions, leading to problems with compilation and execution.

Could you please provide the specific version numbers of the packages required to run the project? In particular:

• The exact Python version needed (e.g., Python 3.7 or 3.8)
• The specific versions of libraries required in the requirements.txt or setup.py file
  -The exact versions of any compilers or tools necessary for building the project

This information would help me and other users install and run the project without issues.

Thank you in advance for your guidance!

[js850]

Hi, this package is not in active development. If you want to submit a PR with the changes to get pele to run then I will approve it. Thanks

[AB-physics]

Hello,

I am facing issues with the installation and execution of the software, and I require some guidance to be able to run it successfully. Ultimately, I intend to use Pele as a fundamental tool in my studies for optimizing the energy of molecular structures.

Thank you in advance for your guidance!

[js850]

Perhaps @praharsh Suryadevara or @smcantab can help

[AB-physics]

Thank you, Mr Stevenson.

[AB-physics]

Dear Mr. Stevenson,

I hope this message finds you well.

With the help of (Intel Parallel Studio XE), I have successfully installed (PELE) and run its example cases. While working with this software, I have developed a strong interest in understanding its inner workings and plan to use it in my future research projects.

I would be very grateful if you could provide any guidance or assistance to help me better understand the software's functionalities and how I can effectively apply it in my research.

Additionally, as a starting point, do you think it would be feasible to model a simple molecule, such as hydrogen, with (PELE) and obtain its ground-state energy? I have optimized the geometry of the hydrogen molecule (H₂) using the Hartree-Fock (HF) method with the 6-31G(d) basis set in (Gaussian), and after optimization, I obtained a total energy of:

E = -1.12682781103 Hartree

My goal is to see if I can obtain the same result using (PELE).

I would greatly appreciate your insights on this matter.

Thank you in advance for your time and consideration.

[js850]

Pele is a partial python implementation of the fortran code GMIN, OPTIM, and PATHSAMPLE that David Wales and his group have written and regularly use.

https://www-wales.ch.cam.ac.uk/software.html.
https://www.ch.cam.ac.uk/group/wales/

Those websites and links therein give a pretty good overview of the algorithms here.

I have mostly used pele on energy functions that are smooth and can be minimized using standard function optimization techniques. I'm not sure if it can be adapted for small molecules that are dominated by quantum effects.

I suggest reaching out to David Wales who is actively working in this area and can guide you further.

[AB-physics]

Dear Mr. Stevenson,

Thank you very much for your detailed response and for providing the helpful links regarding PELE and the associated algorithms. I truly appreciate the time you've taken to assist me.

Your explanation of PELE’s primary use for systems with smooth energy functions has helped me gain a clearer understanding of the software. Now that I understand PELE is more suited for systems not significantly influenced by quantum effects, I plan to refer to the Wales group for further information. I now have a clearer perspective on how PELE can be applied to my research projects. I will also review the links you provided to see how I can effectively utilize PELE for my research goals.

Thank you again for your valuable guidance.