RMG-Py Binary installing wrong `numdifftools` package version

[calvinp0]

Bug Description

The RMG-Py conda package (3.3) also include the numdifftools from the rmg channel, which is has ver. 0.9.39, whilst on the conda-forge channel there are higher versions. Now, since the conda RMG package installs numdifftools from the rmg channel, it causes an AttributeError.

  File "/home/calvin/miniforge3/envs/rmg_test/lib/python3.9/site-packages/numdifftools/multicomplex.py", line 35, in <module>
    	   _TINY = np.finfo(float).machar.tiny
AttributeError: 'finfo' object has no attribute 'machar'

How To Reproduce

Install rmg via conda packge, activate the environment and then do:

python -c "import rmgpy, arkane; print('ok')"

It should show the error mentioned.

Installation Information

Describe your installation method and system information.

• OS (include version if known): Arch, RockyLinux 8.1 and Ubuntu 22.04
• Installation method: Conda package from RMG channel
• RMG version information:
  • RMG-Py: 3.3.0
    • Build: py39h9bf148f_0
    • Channel: rmg
  • RMG-database: 3.3.0
    • Build: py39_0
    • Channel: rmg

Additional Context

Add any other context about the problem here.

[JacksonBurns]

Interesting, the environment.yml file for numdifftools in 3.3.0 requires the conda-forge channel, as does the conda recipe.

[JacksonBurns]

If you manually install numdifftools from conda-forge (i.e., conda install 'conda-forge::numdifftools') does it solve the issue?

[calvinp0]

Yeah, that's how we currently solve it in ARC

[JacksonBurns]

Interesting. This might be caused by the local installation of conda - if rmg is before conda-forge, I imagine it might pull from that channel first. But it's still not clear to me why it ignores the conda-forge requirement from the recipe.