Release metadata for 0.3.0

.zenodo.json

@@ -1,20 +1,27 @@
 {
-  "title": "MolDynX Tools (formerly mdforge): a reusable, reproducible analysis framework for GROMACS molecular dynamics simulations",
-  "description": "MolDynX Tools (formerly mdforge) turns a GROMACS simulation directory into a complete, publication-quality, fully reproducible analysis. It discovers files, detects the biomolecular system (protein / ligand / DNA / RNA / membrane / ions / multi-chain), auto-selects the appropriate analyses, runs them with streaming-friendly performance, and produces 300-dpi figures, a reproducibility manifest, and Markdown/HTML/PDF reports. Extensible via a plugin architecture and drivable from a single YAML config.",
-  "upload_type": "software",
-  "license": "MIT",
-  "access_right": "open",
-  "creators": [
-    { "name": "Mahmoud, Hossam", "orcid": "0009-0004-7804-4174" }
-  ],
-  "keywords": [
-    "molecular dynamics",
-    "GROMACS",
-    "MDAnalysis",
-    "mdtraj",
-    "trajectory analysis",
-    "bioinformatics",
-    "computational biology",
-    "reproducibility"
-  ]
-}
+    "title":  "MolDynX Tools: a reusable, reproducible analysis framework for GROMACS molecular dynamics simulations",
+    "description":  "MolDynX Tools (formerly mdforge) turns a GROMACS simulation directory into an audited, reproducible analysis. It selects the production run from evidence (atom counts, time span, log completion) rather than file size, diagnoses and proves its periodic-boundary treatment, audits minimisation and equilibration, runs structural, dynamic and interface analyses, computes MM-GBSA/MM-PBSA binding free energies with gmx_MMPBSA, and writes data-driven Markdown/HTML documents and self-verifying datasets. Extensible via a plugin architecture and drivable from a single YAML config.",
+    "upload_type":  "software",
+    "license":  "MIT",
+    "access_right":  "open",
+    "creators":  [
+                     {
+                         "name":  "Mahmoud, Hossam",
+                         "orcid":  "0009-0004-7804-4174"
+                     }
+                 ],
+    "keywords":  [
+                     "molecular dynamics",
+                     "GROMACS",
+                     "MDAnalysis",
+                     "mdtraj",
+                     "trajectory analysis",
+                     "bioinformatics",
+                     "computational biology",
+                     "reproducibility",
+                     "MM-GBSA",
+                     "MM-PBSA",
+                     "protein-protein interactions"
+                 ],
+    "version":  "0.3.0"
+}

CHANGELOG.md

@@ -1,6 +1,6 @@
 # Changelog
 
-## 0.3.0 — unreleased
+## 0.3.0 — 2026-09-26
 
 ### Renamed: mdforge → **MolDynX Tools**
 

CITATION.cff

@@ -1,6 +1,6 @@
 cff-version: 1.2.0
 message: "If you use this software, please cite it as below."
-title: "MolDynX Tools (formerly mdforge): a reusable, reproducible analysis framework for GROMACS molecular dynamics simulations"
+title: "MolDynX Tools: a reusable, reproducible analysis framework for GROMACS molecular dynamics simulations"
 abstract: >-
   MolDynX Tools analyses GROMACS MD simulations of arbitrary biomolecular systems from
   a single simulation directory: it detects the system, auto-selects analyses,
@@ -14,8 +14,8 @@ authors:
 repository-code: "https://github.com/SamDozer/MolDynX-Tools"
 url: "https://github.com/SamDozer/MolDynX-Tools"
 license: MIT
-version: 0.2.1
-date-released: "2026-07-08"
+version: 0.3.0
+date-released: "2026-09-26"
 doi: 10.5281/zenodo.21265946
 keywords:
   - molecular dynamics
@@ -24,3 +24,6 @@ keywords:
   - trajectory analysis
   - bioinformatics
   - reproducibility
+  - MM-GBSA
+  - MM-PBSA
+  - protein-protein interactions