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.
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.
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