JLmol News & Updates

July 2026 · v1.5.0

Building-block editor: assemble a calculation from ordered steps (a reference, correlation methods, exports, custom Julia, or any ElemCo.jl macro) that you add, reorder and collapse, with the generated Julia updating live. Learn more →
Full options browser: set any ElemCo.jl option from a searchable, grouped list — defaults pre-filled, descriptions on hover — with only your changes written to the input. The option catalogue is generated from ElemCo.jl's own source.
Composable methods: grouped menus with a spin selector (closed-shell / U / R) that build the ElemCo.jl method string (e.g. UCCSD, ΛCCSD(T), EOM-UCCSD); adds ΛCCSD(T), CCD/DCD, quasi-variational (QV/OQV), EOM, FCI and CIPHI.
FCIDUMP mode to read integrals from a file, a generic macro step for any exported ElemCo.jl macro, and Julia syntax highlighting in the editors.

May 2026 · v1.4.0

xtb (g-xTB) calculations: compute the energy or optimize the geometry of the current structure in one click, with charge, unpaired-electron, and extra-flag options. Learn more →
Constrained optimization: freeze the unselected atoms so only a selected region is relaxed.
Click-to-select atoms: select atoms in the 3D structure or the XYZ viewer with two-way sync, and insert them as a 1-based index list into the ElemCo.jl input. Learn more →
Quieter startup: verbose terminal logging is off by default (a full log is still written to jsmol.log).

February 2026 · v1.3.0

Option in the ElemCo.jl input editor to dump the calculated orbitals in Molden format.
Tabbed preferences interface for clearer organization of settings.
Auto-hiding menu bar and various export and clipboard fixes.
Added npm run start:win for direct Windows launch; upgraded Electron.

July 2025 · v1.2.0 – v1.2.1

Calculation runner: run ElemCo.jl calculations directly from the app with real-time output.
WSL support: run Julia under Windows Subsystem for Linux with automatic path translation.
Remote execution: run calculations on a remote Linux machine over SSH via the runremote script.
Persistent preferences: a settings panel that remembers display styles, calculation defaults, and the Julia command.

January 2025 · v1.1.0

Combined search interface with an integrated search-type selector and contextual placeholders.
SMILES search enforcement to override auto-detection.
XYZ files generated from PubChem now carry meaningful database metadata (CID, name, SMILES, formula).

2025 · v1.0.0

Advanced molecular visualization with JSmol, supporting XYZ, PDB, MOL, CIF, and MOLDEN.
2D (JSME) and 3D (ModelKit) structure editing with real-time sync, plus the XYZ coordinate editor.
Orbital visualization with HOMO/LUMO identification and energy levels.
ElemCo.jl input generation for HF, MP2, DCSD, CCSD(T), CCSDT, and DC-CCSDT.
Cross-platform desktop builds for Windows, macOS, and Linux.