Janosh Riebesell

So you're not getting that invalid version error by installing version `3.0.0+dfsg-3ubuntu3` of `openbabel`?

Maybe the difference arises from you installing into system python and me using GH action where it installs into a virtual environment or some such? But that wouldn't explain why...

@fredrikw Thanks for the advice! Tried `libopenbabel-dev` instead of `python3-openbabel` [but same problem](https://github.com/hackingmaterials/atomate/runs/4837827425). [I also looked at `/usr/local/include/openbabel3`](https://github.com/hackingmaterials/atomate/runs/4837795072?check_suite_focus=true#step:4:71) but it doesn't exist. [As mentioned](https://github.com/openbabel/openbabel/issues/2408#issuecomment-1013889460), I tried earlier installing with `apt`,...

[This issue](https://github.com/openbabel/openbabel/issues/1905) also recommends `apt install libopenbabel-dev` and there apparently it worked. Though with v2 instead of v3. 😞

@nbehrnd Not sure I understand. The GH action container this runs on installs Python 3.7 if that's what you're asking.

@fredrikw [Looks like](https://github.com/hackingmaterials/atomate/runs/4839616648?check_suite_focus=true#step:6:144) there is no version 3.1.1: ``` ERROR: Could not find a version that satisfies the requirement openbabel==3.1.1 (from atomate[complete]) (from versions: 1.8, 1.8.1, 1.8.2, 1.8.4, 2.4.0, 2.4.1,...

I think the problem is, all of them are marked as Windows wheels:  So `pip` on Mac and Linux says, the version is...

Maybe that very same package could be republished as v3.1.2.

> It looks like the ubuntu package installs the include files to /usr/include/openbabel3 so maybe you could try to link /usr/local/include/openbabel3 there? (~ `ln -s /usr/include/openbabel3 /usr/local/include/openbabel3`) (Warning: I have...

Perhaps that linking step could be added to the `openbabel` install process? Or should those files be moved from `/usr/include/openbabel3` to `/usr/local/include/openbabel3` in the first place?