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mcpy: a python package designed to run atomistic Monte Carlo simulations

Authors: Farris, Riccardo; Telari, Emanuele; Bruix, Albert;

mcpy: a python package designed to run atomistic Monte Carlo simulations

Abstract

GPU-native moves, NVT replica exchange, and key correctness fixes to the replica-exchange and Alchemi paths. Added DomeCell — hemispherical insertion region for supported nanoparticles, with a dome-region GCMC example. AlchemiBrownianMove — GPU-native Langevin Brownian move (NVIDIA Alchemi backend). NVT replica exchange — CanonicalEnsemble now plugs into ReplicaExchange via get_state/set_state; teardown is chemical-potential-optional. Compound perturbation moves — n_swaps / n_steps trial moves per step. Basin-hopping — minima trajectory output for basin-hopping-style sampling. plot_phase_diagram — build phase diagrams from multiple trajectories. Changed CanonicalEnsemble now runs through the mcpy MoveSelector (legacy multi-mutation loop removed); NVT move statistics logged via the public move_selector. Existing CanonicalEnsemble usage stays compatible. Fixed Replica-exchange swap acceptance now compares the grand potential for grand-canonical replicas — the correct GCMC parallel-tempering criterion. BatchedReplicaExchange now performs n_moves trial moves per step. AlchemiFCalculator honors FixAtoms constraints during relaxation. Docs JOSS paper draft (on the paper branch), cluster Alchemi tutorial, phase-diagram and DomeCell docs, supported-NP and batched RE-GCMC examples. Full changelog: https://github.com/farrisric/mcpy/compare/v1.0.0...v1.1.0

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