search

coleygroup / pyscreener

pythonic interface to virtual screening software
MIT License
85 stars 32 forks source link

Bump ray `1->2` #45

Closed davidegraff closed 1 year ago

davidegraff commented 1 year ago

Description

This PR bumps the ray version from 1 to 2

The problem

Ray v2 has deprecated the ray.state module, so the calculation of the node_id attribute of the Result objects raises a DeprecationWarning and will likely break in the future

The fix

This PR adds specifications for the ray version in the packing config and switches out the following calls:

- ray.state.get_current_node_id()
+ ray.util.get_node_ip_address()

Questions

I'm not actually certain these give the same information, but it's not that important. They just need to give some identifying information about the node on which the files are located for file collection at the end.

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #45 (ca2de62) into main (084459a) will decrease coverage by 0.04%. The diff coverage is 0.00%.

@@            Coverage Diff             @@
##             main      #45      +/-   ##
==========================================
- Coverage   28.57%   28.53%   -0.05%     
==========================================
  Files          32       32              
  Lines        1400     1402       +2     
  Branches      154      154              
==========================================
  Hits          400      400              
- Misses        994      996       +2     
  Partials        6        6
Flag Coverage Δ
unittests 28.53% <0.00%> (-0.05%) :arrow_down:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
pyscreener/docking/dock/runner.py 0.00% <0.00%> (ø)
pyscreener/docking/vina/runner.py 12.98% <0.00%> (-0.09%) :arrow_down:

:mega: We’re building smart automated test selection to slash your CI/CD build times. Learn more