popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
9 stars 10 forks source link

requirements.txt file with dependencies #62

Closed MeltedHyperion7 closed 2 weeks ago

MeltedHyperion7 commented 3 weeks ago

The project is missing a requirements.txt listing all the dependencies needed to run tests, ichor-CLI, and build documentation.

It should be straightforward to create the file using,

pip freeze > requirements.txt
m-julian commented 2 weeks ago

Thanks, yes it is missing a requirements.txt. However, for big projects like this it is better to have setup.py/setup.cfg which contain the required dependencies that are installed when doing pip install ichor_core for example. That way dependencies only have to be updated in one place instead of two. Here is an example https://github.com/popelier-group/ichor/blob/main/ichor_core/setup.cfg.