add documentation for new md code (lanl#76)

shinkle-lanl · Jun 6, 2024 · 41ad80b · 41ad80b
1 parent 076f42c
commit 41ad80b
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/hippynn/molecular_dynamics/__init__.py b/hippynn/molecular_dynamics/__init__.py
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+from .md import Variable, NullUpdater, VelocityVerlet, LangevinDynamics, MolecularDynamics
+
+"""
+Molecular dynamics driver with great flexibility and customizability regarding which quantities which are evolved 
+and what algorithms are used to evolve them. Calls a hippynn `Predictor` on current state during each MD step. 
+"""