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pyiron / ironflow

Prototype of a graphical user interface for pyiron (unstable)
https://mybinder.org/v2/gh/pyiron/ironflow/HEAD?labpath=example.ipynb
BSD 3-Clause "New" or "Revised" License
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Lock dependencies #216

Closed liamhuber closed 5 months ago

liamhuber commented 5 months ago

To create a stable environment for MyBinder now that this project is not being actively developed.

github-actions[bot] commented 5 months ago

Binder :point_left: Launch a binder notebook on branch _pyiron/ironflow/lockdependencies

liamhuber commented 5 months ago

Ok, it works fine on conda here, but the pip check fails:

 Installing collected packages: ironflow
Successfully installed ironflow-0.post0.dev1
Run pip check
ironflow 0.post0.dev1 requires openjdk, which is not installed.
ironflow 0.post0.dev1 requires pyiron-data, which is not installed.
ironflow 0.post0.dev1 has requirement pyiron-gui==0.0.8, but you have pyiron-gui 0.post0.dev38.
pymatgen 2024.5.1 has requirement numpy>=1.25.0, but you have numpy 1.23.5.
pyiron-atomistics 0.3.3 has requirement numpy>=1.24.3, but you have numpy 1.23.5.

The openjdk and pyiron-data complaints are perfectly reasonable, these are conda-only packages.

I'm very confused about the pyiron-gui statement, as both conda and setup.py specifically ask for 0.0.8.

The pymatgen and pyiron-atomistics problems are probably linked. pyiron-atomistics just asks for ">=" requirements, and while the older version of numpy is fine for conda, it is not OK for pip. Looking at the repo, the most recent version I see that allows numpy <1.24.0 is 0.2.61.

liamhuber commented 5 months ago

Ok, there just flat-out is no combination of versions that will pass a pip check demanding numpy <1.24. However, I thought I needed this for np.float, which is gone as of 1.24, but actually the code uses np.floating so maybe I'm just misremembering -- and that's available starting in 1.24 until now.

liamhuber commented 5 months ago 
Run pip check
ironflow 0.post0.dev1 has requirement pyiron-gui==0.0.8, but you have pyiron-gui 0.post0.dev38.

I wonder if there isn't some bug in the versioning for this right in the pypi release? The conda version is showing as 0.0.8, as desired.

The windows tests just timed out; I'm not super stressed about it, but I'll bump the timeout limit a little

liamhuber commented 5 months ago

Yeah, just getting the environment installed on windows was taking 12 minutes (of the 10 originally available), tests took seconds after.

Pip is happy with the relaxed bound too.

Calculations and recommendation system are all working well on MyBinder too.

Looks like this is good to go!