poetry install fails for python 3.9+

stfc / janus

collection of scripts to train and generate data for machine learnt interatomic potentials

BSD 3-Clause "New" or "Revised" License

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poetry install fails for python 3.9+ #35

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

mdtraj fails to install when using python 3.9, and many others also fail to install for python 3.10. We should update https://github.com/stfc/CC_HDNNP/blob/main/pyproject.toml#L8 to reflect this.

ElliottKasoar commented 1 year ago

The issue with mdtraj for python 3.9 led to an issue where it couldn't find Python.h, which appears to be because python dev libraries were not installed properly. This can be solved with sudo apt-get install python3.x-dev (or equivalent).

For python 3.10, the issues for me were also with pip itself. Updating to pip 22 from 20 (as well as installing the dev tools) fixed all the installation issues.