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<!DOCTYPE html>
<html lang="en">
<head>
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<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>Development & Releases — MAPLE</title>
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<h1>Development & Releases</h1>
<p class="subtitle">Track the evolution of MAPLE through release notes, changelogs, and development milestones.</p>
</div>
<div class="page-body">
<article>
<h2 id="changelog">Changelog</h2>
<p>The five most recent development versions are listed below.</p>
<p><a href="https://github.com/ClickFF/MAPLE/releases" target="_blank" rel="noopener noreferrer" class="btn btn-primary">All Releases on GitHub →</a></p>
<h3 id="v0-1-3">Version 0.1.3 <span class="text-muted">— April 1, 2026</span></h3>
<p>April monthly update with expanded MD workflows, better model integration, and release-line cleanup.</p>
<ul>
<li><strong>Expanded MD workflow</strong> — Added experimental NVT and NPT support with Langevin and V-rescale thermostats, Berendsen and C-rescale barostats, and improved thermodynamic logging.</li>
<li><strong>GROMACS-style MDP support</strong> — MD jobs can now be configured through <code>.mdp</code> files and generated from the CLI with <code>maple md</code>.</li>
<li><strong>Restart and trajectory improvements</strong> — Added <code>rst_file</code>-based restart handling, RNG state persistence, <code>final.xyz</code> export, and binary DCD trajectory output.</li>
<li><strong>PBC and file-handling cleanup</strong> — Improved relative-path handling for XYZ / XYZTRAJ inputs and cleaner restart resolution from output directories.</li>
<li><strong>UMA and MACEPol updates</strong> — Added task-aware UMA sizing, broader fallback checkpoint support, and MACEPol integration with new examples.</li>
<li><strong>IRC and debug fixes</strong> — Merged parser stabilization, inline-coordinate fixes, and general IRC-related cleanup from the enhance branch.</li>
</ul>
<h3 id="v0-1-1">Version 0.1.1 <span class="text-muted">— February 7, 2026</span></h3>
<p>February monthly update introducing new reaction-path and optimization capabilities.</p>
<ul>
<li><strong>AutoNEB</strong> — Added tree-based automated NEB with adaptive image insertion, branch splitting, and final global MEP refinement.</li>
<li><strong>NVE molecular dynamics</strong> — Introduced Velocity Verlet dynamics in the microcanonical ensemble with Maxwell-Boltzmann initialization and trajectory logging.</li>
<li><strong>SDCG optimizer</strong> — Added phased steepest-descent plus conjugate-gradient optimization with GDIIS acceleration.</li>
<li><strong>New IRC integrators</strong> — Added EulerPC, HPC, and LQA methods in addition to GS.</li>
<li><strong>Rigid scan mode</strong> — Added rigid-body scan support with fragment detection from bond connectivity.</li>
<li><strong>Input and parser improvements</strong> — Added trajectory single-point workflows, charge/multiplicity inline input, and centralized parameter handling.</li>
</ul>
<h3 id="v0-1-0">Version 0.1.0 <span class="text-muted">— December 31, 2025</span></h3>
<p>Initial public release of MAPLE with core computational chemistry capabilities.</p>
<ul>
<li><strong>Frequency analysis</strong> — Normal mode analysis with mass-weighted Hessian diagonalization, RRHO thermochemistry corrections, and IR spectrum generation.</li>
<li><strong>ML potential support</strong> — ANI-2x, ANI-1x, ANI-1ccx, ANI-1xnr, AIMNet2, AIMNet2-NSE, MACE-OFF23 (s/m/l), and UMA.</li>
<li><strong>Geometry optimization</strong> — L-BFGS, RFO, steepest descent, conjugate gradient, DIIS, and bracketing L-BFGS methods.</li>
<li><strong>Transition state search</strong> — NEB, CI-NEB, P-RFO, Dimer, and Growing String methods.</li>
<li><strong>IRC</strong> — Intrinsic reaction coordinate with GS, LQA, HPC, and EulerPC integrators.</li>
<li><strong>PES scan</strong> — 1D relaxed and rigid scans along bonds, angles, and dihedrals.</li>
<li><strong>Solvation</strong> — GBSA implicit solvation and explicit solvent models.</li>
<li><strong>Constraints</strong> — Fix atoms, bonds, angles, and dihedral angles during optimization.</li>
<li><strong>GPU acceleration</strong> — Full CUDA support for all ML potential evaluations.</li>
<li><strong>D4 dispersion</strong> — Optional DFT-D4 dispersion correction for all calculation types.</li>
</ul>
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