rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
https://rinikerlab.github.io/PyGromosTools/
MIT License
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tedious managing of arguments in submission System (release 3) #156

Closed MTLehner closed 2 years ago

MTLehner commented 2 years ago

Submission System Arguments

Problem:

The new submission system in branch (reworkSubSys2) PR #145 decreases the number of arguments for a job submission already drastically by using more members for all parameters that concern general submission and multiple jobs, but does not handle parameters for a single job. This leaves a lot of arguments in the actual submission function which are hard to reach when using preset modules

Proposed Solution

A small parameter class, storing all the relevant information for a job. This encapsulation should make job management easier and remove a lot of code duplication.

TODO

pultar commented 2 years ago

The idea and implementation look good to me. It makes sense to have this class in PyGromosTools.

MTLehner commented 2 years ago

All tasks done and merged into release3 branch at merge #145