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feat: run pdb2pqr in python (no CLI) #410

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merged 3 commits into from
Nov 30, 2024

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kiyoon
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@kiyoon kiyoon commented Nov 26, 2024

Closes #405

Usage:

from pdb2pqr import run_pdb2pqr

run_pdb2pqr(["-h"])

Changes:

  • There already is run_pdb2pqr in tests/common.py function for tests. To make the naming consistent and not confusing, I changed it to run_pdb2pqr_for_tests just like another function in the module called run_propka_for_tests.
  • main_driver() doesn't include io.setup_logger() call anymore. It's moved to main() instead for maximum flexibility.

@kiyoon kiyoon force-pushed the feat/run-pdb2pqr branch 2 times, most recently from 0a50541 to 722a594 Compare November 26, 2024 03:29
@kiyoon
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kiyoon commented Nov 26, 2024

  1. I don't know why some tests failed? -> Fixed.
  2. Once you approve this, I will apply ruff formatting following ci: ruff format, isort, and lint #409 , so don't merge just yet please. -> DONE

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kiyoon commented Nov 30, 2024

In this case, from __future__ import annotations is used because of def run_pdb2pqr(args: Sequence[str | PathLike]):

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Thanks for the PR!

@sobolevnrm sobolevnrm merged commit ba9624c into Electrostatics:master Nov 30, 2024
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feat: use as an API
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