Work folder changing in simulations

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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Work folder changing in simulations #242

Closed MTLehner closed 2 years ago

MTLehner commented 2 years ago

should the workfolder not be changed after a simulation? - would make the tutorial code less confusing.

MTLehner commented 2 years ago

@SchroederB is this still open?

RiesBen commented 2 years ago

This was done by @pultar and me. It is solved by resetting the workfolder to initial input value. https://github.com/rinikerlab/PyGromosTools/blob/release3/pygromos/simulations/modules/general_simulation_modules.py