theochem / theochem/grid

Add support for optional analytic approximation calculator argument to grids

Open
#314 2 comments 1 reaction 0 assignees View on GitHub

Nobody has claimed this yet.

future feature
Dominant language
Python
Stars
101
Forks
40
PR merge metrics
No merged PRs in 30d

Description

This parameter should be a callable with an analytical integration method. The promolecilar trics using bfit should be a specific case. See #310 for the general idea. This parameter should be optional (for preserving backward compatibility), and the behaviour of the grid methods when it's not present should be the current one.

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by reading issue #310 for the general design, then locate the grid methods that perform the current integration behavior. Determine where an optional callable analytic approximation argument belongs and verify that omitting it preserves existing behavior; done means the supported grid methods accept it without breaking backward compatibility.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Feature
Difficulty
4/5
Estimated time
3-5 days
Activity status
Active
Clarity
Mostly clear
Newbie friendliness
48/100

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.