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Rejuvenate API refs #527

Merged
merged 16 commits into from
Aug 30, 2023
Merged

Rejuvenate API refs #527

merged 16 commits into from
Aug 30, 2023

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Yoshanuikabundi
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@Yoshanuikabundi Yoshanuikabundi commented Aug 22, 2023

This PR goes over the API reference with a fine toothed comb:

  • Reorganise the reference to be more objective-focused, rather than grouping data objects separately from the functions that work on them
  • Ensure important objects like LigandNetwork, the ligand network loaders, and various abstract base classes are documented.
  • Include more comprehensive documentation of the members of documented classes, including classes without docstrings.
  • Correctly renders some maths in the docs
  • Make type annotations for using score functions more consistent and complete
  • Fix typos, add docstrings, and make style consistent across the API reference.
  • Remove unimplemented TMCSR scorer from docs
  • Switch order of subheadings under "Simulation Campaign Planning"
  • Add GufeTokenizable to docs

RTD should build without warnings once OpenFreeEnergy/gufe#220 is merged.

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codecov bot commented Aug 22, 2023

Codecov Report

Patch coverage: 65.21% and project coverage change: -0.32% ⚠️

Comparison is base (25fb327) 91.29% compared to head (c3250ae) 90.98%.
Report is 40 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #527      +/-   ##
==========================================
- Coverage   91.29%   90.98%   -0.32%     
==========================================
  Files         116      114       -2     
  Lines        7056     6876     -180     
==========================================
- Hits         6442     6256     -186     
- Misses        614      620       +6     
Files Changed Coverage Δ
openfe/setup/atom_mapping/ligandatommapper.py 91.66% <ø> (ø)
openfe/setup/atom_mapping/lomap_mapper.py 100.00% <ø> (ø)
openfe/setup/atom_mapping/perses_mapper.py 45.45% <ø> (ø)
openfe/setup/atom_mapping/perses_scorers.py 32.25% <ø> (ø)
...lsystem_generator/easy_chemicalsystem_generator.py 100.00% <ø> (ø)
openfe/utils/handle_trajectories.py 0.00% <0.00%> (ø)
openfe/setup/__init__.py 100.00% <100.00%> (ø)
...ork_planner/relative_alchemical_network_planner.py 97.59% <100.00%> (-0.03%) ⬇️
openfe/setup/atom_mapping/lomap_scorers.py 100.00% <100.00%> (ø)
openfe/setup/ligand_network_planning.py 100.00% <100.00%> (ø)
... and 1 more

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@Yoshanuikabundi Yoshanuikabundi mentioned this pull request Aug 28, 2023
1 task
# Conflicts:
#	openfe/setup/atom_mapping/lomap_scorers.py
#	openfe/setup/ligand_network_planning.py
@IAlibay IAlibay enabled auto-merge August 28, 2023 12:12
@richardjgowers richardjgowers merged commit 6a10c04 into main Aug 30, 2023
5 checks passed
@richardjgowers richardjgowers deleted the more_api_refs branch August 30, 2023 07:21
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4 participants