codecov[bot]
commented
1 year ago Codecov Report
Patch coverage has no change and project coverage change: -9.25 :warning:
Comparison is base (
59807dd) 72.77% compared to head (8bbff12) 63.52%.
Additional details and impacted files
```diff @@ Coverage Diff @@ ## master #130 +/- ## ========================================== - Coverage 72.77% 63.52% -9.25% ========================================== Files 34 34 Lines 4804 4795 -9 ========================================== - Hits 3496 3046 -450 - Misses 1308 1749 +441 ``` | [Impacted Files](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/130?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim) | Coverage Δ | | |---|---|---| | [src/simulators.jl](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/130?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim#diff-c3JjL3NpbXVsYXRvcnMuamw=) | `96.45% <ø> (ø)` | | ... and [14 files with indirect coverage changes](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/130/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim):umbrella: View full report in Codecov by Sentry.
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jgreener64
The code I wrote for this integrator is limited to ergodic systems as pointed out this paper:
https://www2.stat.duke.edu/~scs/Projects/REMD/NoseHooverChains1992.pdf
I will update this code at some point to use a new integration scheme as outlined in the paper below. This might be a bit beyond my capabilities in terms of math, but this is the default scheme in LAMMPS for NVT and NPT:
https://iopscience.iop.org/article/10.1088/0305-4470/39/19/S18/pdf