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If something is already written as a simulation package, the only way to interface `simpr` with that package is to have that package simulate one value at a time, which is hugely inefficient. It woul…
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According to the README.md, one can define and set up the various "soft LJ potentials" in a file called `LJsoft_RSQ.table` using the script `setup_ljsoft_potentials.py`. User should be able to modify …
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Hello.
I am trying to restart a simulation as follows.
I run the first simulation with
```
$UPSIDE_HOME/obj/upside --duration 100 --frame-interval 10 --temperature 0.9 --seed 109876 --monte-carlo-…
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Lawrence is running these.
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### What happened?
```
gemini3d.model.setup("./config.nml","~/simulations/ssd/NM_20240508/")
Traceback (most recent call last):
Cell In[33], line 1
gemini3d.model.setup("./config.nml","~/…
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Dear Fieldtrip Developers,
Thank you for all your efforts in maintaining Fieldtrip. We have been using Fieldtrip for our research for long time, and now we are facing a discrepancy in our simulatio…
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**Describe the bug**
I ran a parallel simulation featuring multiple instances of `SimulationBaseClass` , each of them featuring a `spiceInterface` module. I was expecting all simulations to complete …
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Just like the old GUI, we may need a button to clear all existing simulations and loaded data. Or, we may want two separate buttons for them as sometimes we just want to reset the simulation during op…
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I use the ANI-1xnr potential, outlined in a recent publication (Nat. Chem., 2024. https://doi.org/10.1038/s41557-023-01427-3), alongside TorchANI, to explore O-H fluids at 1000 K and 1 GPa. The simula…
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It would be great if a user could use a different solver settings for SS and transient kpers of a simulation. For example, I am calibrating a model which has an initial SS kper followed by transient k…