mosdef-hub/foyer

Documentation regarding input/output options

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#81 opened on Mar 2, 2017

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Description

Current inputs can come from mbuild, parmed or openmm topologies + an xml file.

By default Forcefield.apply() yields a parmed structure but for users interested in running in OpenMM we can also easily break out earlier. This needs to be tidied up a bit and properly documented.

Contributor guide

Research direction
Read the current documentation, trace the Forcefield.apply() method to understand the input/output paths, and identify where to add clear documentation for the different input sources and output options.
Tech stack
python
Domain
None
Issue type
Documentation
DifficultyEstimated implementation difficulty for a new contributor, from 1 for very small changes to 5 for expert-level work.
2
Estimated timeA rough time range for an experienced contributor to investigate, implement, test, and prepare a pull request.
1-3 hours
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
Python
Newbie friendlinessA 1-100 score estimating how approachable this issue is for first-time contributors.
70