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@pastewka pastewka commented Dec 4, 2025

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@pastewka pastewka marked this pull request as draft December 4, 2025 22:29
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sannant commented Dec 14, 2025

I had a quick glance at the code. I will now play around with it and compare to my implementation to see whether it actually works.

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sannant commented Dec 22, 2025

Adding a TODO list of problems to solve:

  • Langevin chain implementation probably wrong (or at least its energy is shifted)
  • Weight function class should take rc in init and store it as a property
  • Remove the convention inheritted from EAM potentials of excluding the self-contribution ?

sannant added 22 commits December 22, 2025 17:16
…e solutions for the elastic moduli of perfect lattices
…toring: rho now includes the self-contribution to the density
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3 participants