AlexandriaChemistry/ACT

1s Slater in ACT_OpenMM interface

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#753 opened on Mar 7, 2025

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enhancementhelp wanted

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Description

Implementation of 1s Slater in ACT_OpenMM for comparing PC -> GC -> SC.

Contributor guide

Research direction
Study the existing Slater orbital implementation and the ACT OpenMM interface to understand how to integrate a 1s Slater function. Then implement and test.
Tech stack
cpp
Domain
backend
Issue type
Feature
DifficultyEstimated implementation difficulty for a new contributor, from 1 for very small changes to 5 for expert-level work.
3
Estimated timeA rough time range for an experienced contributor to investigate, implement, test, and prepare a pull request.
Half day
Activity statusHow available the issue appears right now: fresh, active, stale, blocked, or waiting on maintainer input.
Active
ClarityHow clearly the issue explains the expected change, acceptance criteria, and next step.
Clear
Prerequisites
C++
Newbie friendlinessA 1-100 score estimating how approachable this issue is for first-time contributors.
65