DROPPS 1.0 release notes

Release date: 7 September 2026

DROPPS 1.0 is the publication release of the Distributed Rapid Operation Platform for Phase-separation Simulations.

Publication workflow

The release defines and tests the manuscript-facing workflow for:

• molecular and system construction with pdb2dps, genelastic, addangle, modifyres, genmesh, and editconf;

• run preparation and execution with grompp and mdrun;

• trajectory preparation and validation with trjconv, make_ndx, check, and gsd2xtc; and

• trajectory analysis with density, contact, idist, odist, gyrate, angle, msd, and assembly.

Retained auxiliary commands are documented in the complete Command reference, even when they are outside the article’s central narrative.

Reliability and portability

• TPR v2 replaces Python-object storage with a versioned ZIP container using OpenMM XML, JSON, NumPy arrays, a manifest, and member checksums.

• convert-tpr supports migration of trusted legacy files from the immediately preceding format generation.

• grompp performs preflight validation of force-field, topology, structure, parameter, box, and cutoff consistency.

• stochastic construction exposes deterministic defaults and explicit --seed controls.

• mdrun provides platform selection, wall-clock limits, periodic checkpoints, restart manifests, portable State fallbacks, and output reconciliation on continuation.

• command failures use concise diagnostics; DROPPS_DEBUG=1 enables tracebacks.

Interface

DROPPS 1.0 registers 28 commands. Command descriptions and examples are centralized in the package, and this website generates its option reference directly from the same parsers.

The obsolete commands coexistence, phase-msd, contact.ng, timecorr, pbcontact, surftension, and viscosity-gk are not registered in 1.0.

Distribution

The release supports Python 3.9 and newer, includes constrained dependency extras for the current OpenMM stack, CUDA 12, CUDA 13, and OpenMM 8.1 migration, and is distributed under the Apache License 2.0.