Python versions and dependencies.

[ojeda-e]

The Requirements section in the README says:

buildH is written in Python 3 and needs the modules numpy, pandas, MDAnalysis and Numba.

• Is there a way to know the minimum versions of the dependencies?
• numpy -> NumPy.

Python >= 3.6 and <= 3.8 is mandatory for running buildH

• Since the repo doesn't include CI, out of curiosity, how did you identify Python 3.6 as min and 3.8 as max versions?

[pierrepo]

Hi @ojeda-e

Is there a way to know the minimum versions of the dependencies?

Not for all. However, MDAnalysis is the strongest dependency. We need MDAnalysis version >= 1.1.1 due to some annoying warning messages in previous versions. MDAnalysis itself requires NumPy >= 1.16.0.

Since the repo doesn't include CI, out of curiosity, how did you identify Python 3.6 as min and 3.8 as max versions?

We have a CI as GitHub actions, see for instance in the .github/workflows directory.

We need Python 3.6 because we are using f-strings and Python <= 3.8 is a requirement of MDAnalysis 1.1.1. However, MDAnalysis 2.0.0 has been released a week ago and is compatible from Python 3.6 to Python 3.9. We might test compatibility with MDanalysis 2.0.0.

[patrickfuchs]

With the new version 1.6.0 just released, buildH is now fully compatible with MDAnalysis 2.0.0 and Python 3.9.

[ojeda-e]

Thanks for your answers, @pierrepo @patrickfuchs. I missed your CI, my apologies. I see the tests for Python 3.6, 3.7, 3.8, and 3.9. I also found minimum versions of dependencies in the documentation, which makes everything more clear. Thanks for adding these changes.