adaptivepy-sampling 0.1.0

Adaptive sampling on MD trajectories via clustering and policy-driven seed selection

AdaptivePy

Adaptive sampling on molecular dynamics trajectories using clustering-based state space partitioning and policy-driven seed selection.

Installation

pip install -e .

Quick start

1. Prepare feature files (features/traj_0.npy, ...) with shape (n_frames, n_features).
2. Optionally add matching coordinate trajectories (trajectories/traj_0.xtc, ...) and a topology file.
3. Edit examples/config.yaml and run:

adaptivepy run examples/config.yaml

CLI

adaptivepy run config.yaml
adaptivepy validate config.yaml
adaptivepy list-policies

Python API

from adaptivepy import run_adaptive_sampling

results = run_adaptive_sampling("config.yaml")