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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
16 stars 14 forks source link

Reinit-Fix #207

Closed RiesBen closed 2 years ago

RiesBen commented 2 years ago

@pultar @MTLehner This is a suggestion, for a nicer reinitialize scheme. Key feature, if reinitialize is not stated explicitly, the block will not be changed.

MTLehner commented 2 years ago

This is probably only a quick fix. We should think about making an option for disabling the changes to init

lgtm-com[bot] commented 2 years ago

This pull request introduces 1 alert when merging a606e37e43e9b4c35890774e4dde8b9bd4a03724 into 79183910bb9b17f116be8c4627bc5506ebd67943 - view on LGTM.com

new alerts:

RiesBen commented 2 years ago

wait, the solution should disable changes on init, if not explicitly stated it is wanted.