LAMMPS Calculator

[ejmeitz]

A new package extension for LAMMPS.jl that defines a general interaction which uses LAMMPS to calculate force and energies. It even uses OpenMP to do multi-threaded calculations!

This requires a new tagged version of LAMMPS.jl before we can merge as I made some PRs there to enable in-place calculation of forces.

In principle this approach could be used to have LAMMPS calculate properties of the system as well.

[codecov]

Codecov Report

❌ Patch coverage is 0% with 73 lines in your changes missing coverage. Please review.
✅ Project coverage is 68.82%. Comparing base (bf208b5) to head (d27a148).
⚠️ Report is 2 commits behind head on master.

Files with missing lines	Patch %	Lines
ext/MollyLAMMPSExt.jl	0.00%	73 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##           master     #213      +/-   ##
==========================================
- Coverage   69.55%   68.82%   -0.73%     
==========================================
  Files          41       42       +1     
  Lines        6884     6957      +73     
==========================================
  Hits         4788     4788              
- Misses       2096     2169      +73     

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[jgreener64]

Looks interesting. Could potentially be an extension in LAMMPS.jl if you wanted to maintain it yourself.

[ejmeitz]

Yeah I decided its just easier to have it here lol. I can live with downloading Molly.

I'll add some tests for this soon. The energies do appear to be correct, but I'm having some issues with multi-threading.