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Hello,
It would be extremely useful if `ParticleDiagnostic` could `select` based on a list of particle IDs. For example, the simulation could be run once `select`ing particles based on gamma or pos…
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Related to #17.
When the simulator has been opened before, load a trace into the simulator with the sanity checker.
This results in the trace being loaded, but the locations/edges in the process…
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Committing a large simulation (100% Berlin) results in the following error on a 256GB-RAM machine:
Traceback (most recent call last):
File "/usr/lib64/python3.8/multiprocessing/process.py", line…
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Reading the description of the anomalies pre-processing functionality, it seems that it is only possible to calculate anomalies relative to some time period within the dataset itself. Is it possible i…
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Currently we only support relative free energy calculations but absolute solvation free energy calculations are routinely carried out in the field with well described protocols.
@lohedges @ppxasjs…
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The goal of the optimisation is for the model (with the arm support, if necessary) to successfully complete a series of movement simulations.
The movements are able-bodied movements from our databa…
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I am not familiar with the genesis of the `aiida-testing`, but it is obviously highly generic and does not convey what functionality the plugin adds on top of what already exists in `aiida-core`.
S…
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I think old version of recipro can show the back-laue mode. But current ver. can not do so.
![MicrosoftTeams-image (1)](https://github.com/seto77/ReciPro/assets/72237535/68a04989-2974-41f6-b743-cedc…
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Hi all,
my understanding is, that the VUnit framework (always?) uses the "2-step flow" (-> vcom & vsim) of Questa, where the 'vopt' step is automatically applied during 'vsim'.
Unfortunaly, I need…
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Hi,
I've been working with the ABL flat terrain precursor using [this example case](https://github.com/nish-ant/SOWFA.NREL5MWRef.ALMAdvanced.flatTerrain.neutral) and almost everything went well. I go…