hecss
Parallel sampler
HECSS
Setup
LAMMPS Tutorial
VASP Tutorial
CLI
Sampling statistics monitoring
Phonon convergence monitoring
VASP workflow
Background
Core
Parallel calculations
Parallel sampler
Parallel width estimator
Distribution reshape
Temperature scan planner
Monitor
Utility functions
Amplitude correction extraction
Mapping of DOFs to minimal set
MH (Metropolis-Hastings)
Parallel sampler
Implementation of async/parallel generator execuing calculations in a pool of nwork workers. Implemented for VASP but should be fairly easy to port/extend to other directory/cluster-based calculators.