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check_promises does not properly add trajectories #168

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MTLehner opened this issue Feb 4, 2022 · 1 comment
Open

check_promises does not properly add trajectories #168

MTLehner opened this issue Feb 4, 2022 · 1 comment
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bug Something isn't working help wanted Extra attention is needed

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@MTLehner
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MTLehner commented Feb 4, 2022

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

@MTLehner MTLehner self-assigned this Feb 4, 2022
@MTLehner MTLehner added bug Something isn't working help wanted Extra attention is needed labels Feb 4, 2022
@RiesBen
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RiesBen commented Mar 24, 2022

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?

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