Comments (3)
Adding Unitful is on the todo list and would definitely help with these issues.
In the mean time it's up to the user to sort out their units, e.g. by using atomic units. I don't want to add specific checks since the scale of possible simulations is broad.
Another thing to add is more flexible reporting during simulations so bad simulations can be stopped early. However it is possible to print in a logger if you want to check things looks sensible during the simulation.
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Yes I agree that creating arbitrary thresholds feels limiting. The underlying issue is really the confusion around units. I am glad to hear that Unitful is on the todo list -- that will certainly help.
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As of v0.4.0 you can use Unitful.jl units across the package. See the docs for more.
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Related Issues (20)
- Links in Docs are broken HOT 2
- Boltzmann Constant in LAMMPS 'real' units does not work HOT 5
- AtomsBase not properly implemented HOT 4
- GPU error with custom pairwise interactions HOT 5
- Inconsistent Units Crash Simulation HOT 5
- apply_coupling! method is not found for custom coupling function HOT 2
- Example for new MC membrane barostat HOT 12
- How to cite? HOT 6
- [feature request] velocity-dependent forces HOT 2
- Should we pass more properties (e.g. velocities, step number) to `force`/`potential_energy`? HOT 4
- Should we have functions to add and remove atoms to/from a `System`? HOT 3
- open an sdf file HOT 10
- Molly.jl: AD with Enyzme returns 0 gradient HOT 1
- Units in Nose Hoover temperature HOT 1
- GPU error with the example HOT 4
- return type for force for pairwise potential in CUDA HOT 1
- sys.coords does not work as Vector{Vector} HOT 2
- EAM implementation and dimension error HOT 5
- Boundary Conditions HOT 1
- UndefVarError: `σ6` not defined ERROR when simulating the NPT ensemble HOT 1
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