theochem/chemtools

[QUESTION] Will this repository be updated?

RaphaelRobidas opened this issue · 3 comments

RaphaelRobidas commented

I would love to use this tool, but I am completely unable to install it. When trying to install the master branch, I run into issues installing Horton and Libint (#error LibInt must be compiled with an angular momentum limit of at least MAX_SHELL_TYPE, which I was not able to fix. I also tried installing the GSoC fork (#46), but then it tries to import something from denspart which doesn't seem to have ever existed? (ImportError: cannot import name 'partition' from 'denspart.mbis'). I tried using Conda too, but with no luck.

Will there be updates to the codebase and/or documentation to allow people to use it?

For completeness

  • OS: Debian 12
  • Python version: Python 3.11.2, Miniconda with Python 3.9.16
  • NumPy version: numpy 1.24.2
  • SciPy version: scipy 1.10.1
PaulWAyers commented

@RaphaelRobidas ChemTools is under active development, so there is a lot going on in the background. Thanks for pointing out the installation difficulties. Several people have recently installed it.

denspart is a separate package, though there are partitioning pieces cluttered around the QC-Devs landscape (and we have not systematically consolidated them yet; that's been marked as a priority for 2024).

leila-pujal commented

@RaphaelRobidas , @PaulWAyers, @FarnazH, instructions to install Chemtools were posted here #45 (reply in thread) few months ago. We are planning to update the README.md file shortly. @RaphaelRobidas , let us know if you have any problems following these commands.

RaphaelRobidas commented

@PaulWAyers @leila-pujal Thanks for the information, the installation instructions ended up working after a couple tricks:

  • When trying to run nosetests -v horton, I initially got an import error regarding NumPy. It looks like NumPy stopped supporting Python 3.7 at the end of 2021, so my more recent version did not work.
  • I was able to install NumPy 1.17.5 through Conda and remove my system packages from $PYTHONPATH (to avoid loading the recent NumPy package). With that, the Horten tests start running but end with a segmentation fault. Conda also stops working without the system packages.
  • Nevertheless, I was able to install git-lfs with the system packages in $PYTHONPATH, then remove them to install chemtools. The chemtools tests pass and it seems to be working now.

It's a bit messy, but at least it works. Thanks!