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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
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check_promises does not properly add trajectories #168

Open MTLehner opened 2 years ago

MTLehner commented 2 years ago

Description

check_promise does not properly add the trajectories. The paths to the trajectories are appended to gromos_system by the analysis script of the simulation, but the data is not imported.

Code Example

groSys = GromosSystem(......) # create a GromosSystem
groSys.md(....) # submit some MD simulations that produce trajectories
# wait for simulations to be done on cluster (and checked that they worked properly)
groSys._check_promises() # should add trajectories`
groSys.tre.density() # will throw error due to empty DataFrame

Bug?

Problems with trajectories or with future file or check_promise?

Help is welcomed

RiesBen commented 2 years ago

this should be solved. no _check_promises is required. Trajs will be tried to read in on accessing the attribute of the system.

Can we close this issue with this?