Development & Releases

Changelog

The five most recent development versions are listed below.

April monthly update with expanded MD workflows, better model integration, and release-line cleanup.

Expanded MD workflow — Added experimental NVT and NPT support with Langevin and V-rescale thermostats, Berendsen and C-rescale barostats, and improved thermodynamic logging.
GROMACS-style MDP support — MD jobs can now be configured through .mdp files and generated from the CLI with maple md.
Restart and trajectory improvements — Added rst_file-based restart handling, RNG state persistence, final.xyz export, and binary DCD trajectory output.
PBC and file-handling cleanup — Improved relative-path handling for XYZ / XYZTRAJ inputs and cleaner restart resolution from output directories.
UMA and MACEPol updates — Added task-aware UMA sizing, broader fallback checkpoint support, and MACEPol integration with new examples.
IRC and debug fixes — Merged parser stabilization, inline-coordinate fixes, and general IRC-related cleanup from the enhance branch.

February monthly update introducing new reaction-path and optimization capabilities.

AutoNEB — Added tree-based automated NEB with adaptive image insertion, branch splitting, and final global MEP refinement.
NVE molecular dynamics — Introduced Velocity Verlet dynamics in the microcanonical ensemble with Maxwell-Boltzmann initialization and trajectory logging.
SDCG optimizer — Added phased steepest-descent plus conjugate-gradient optimization with GDIIS acceleration.
New IRC integrators — Added EulerPC, HPC, and LQA methods in addition to GS.
Rigid scan mode — Added rigid-body scan support with fragment detection from bond connectivity.
Input and parser improvements — Added trajectory single-point workflows, charge/multiplicity inline input, and centralized parameter handling.

Initial public release of MAPLE with core computational chemistry capabilities.

Frequency analysis — Normal mode analysis with mass-weighted Hessian diagonalization, RRHO thermochemistry corrections, and IR spectrum generation.
ML potential support — ANI-2x, ANI-1x, ANI-1ccx, ANI-1xnr, AIMNet2, AIMNet2-NSE, MACE-OFF23 (s/m/l), and UMA.
Geometry optimization — L-BFGS, RFO, steepest descent, conjugate gradient, DIIS, and bracketing L-BFGS methods.
Transition state search — NEB, CI-NEB, P-RFO, Dimer, and Growing String methods.
IRC — Intrinsic reaction coordinate with GS, LQA, HPC, and EulerPC integrators.
PES scan — 1D relaxed and rigid scans along bonds, angles, and dihedrals.
Solvation — GBSA implicit solvation and explicit solvent models.
Constraints — Fix atoms, bonds, angles, and dihedral angles during optimization.
GPU acceleration — Full CUDA support for all ML potential evaluations.
D4 dispersion — Optional DFT-D4 dispersion correction for all calculation types.