Release notes

What changed in each release of LatticeMind, newest first.

LatticeMind 0.4.0

Released 2 September 2026

This release improves long, multi-step projects. A follow-up request builds on what the project already knows and has already computed, remote work can run detached and be collected later, and NanoDCAL now covers the calculation types its manual documents.

Continuing a project

  • A follow-up request inherits the device, material and settings the project was founded on, so “add a Seebeck coefficient calculation to this project” needs no restatement. A request that names a new material still takes precedence.

  • Finished calculations are reused rather than recomputed, and work that is still pending is carried across turns until it completes.

  • Standing decisions are remembered: an energy window or a vacuum policy set in an earlier turn shapes the inputs rendered later.

  • Clarifying questions can offer answers to choose from.

  • Starting LatticeMind inside a project continues that project; starting it in a folder of projects continues nothing until you say so. The banner names the most recent project and /resume last continues it. A follow-up request typed with no active project is recognized and confirmed with you first.

Running on a cluster

  • --detach launches a remote run that continues after the command returns; a later turn collects the finished results.

  • A remote submission is confirmed against the host before it is reported as failed.

  • Execution approval can be granted once for a project, and a turn reports what it has left to spend.

NanoDCAL

  • The calculation types documented in the NanoDCAL manual are available as workflows, and run the same way on your own machine or on an HPC profile.

  • Two-probe devices are built from a named element, isolated molecules are built in vacuum boxes, and spin-orbit and projected-band requests configure themselves.

  • Thermoelectric and phonon properties run after the calculations they depend on, with the intermediate results carried along.

Command line

  • The plain CLI is now the default interface. The terminal dashboard opens with /dashboard on (/dashboard off closes it), or at launch with LATTICEMIND_UI_MODE=dashboard.

  • /solver lists every available solver with a description, and a new project announces the solver it will use.

LatticeMind 0.3.1

Released 23 August 2026

This release improves multi-step projects, where a new calculation is added to a project that has already run, and extends the command line.

Continuing a project

  • A follow-up request that builds on a completed project keeps the calculations that project already contains.

  • A request for a calculation the project does not yet have is recognized as new work.

  • A continuation carries forward the material, workflow and solver of the project it belongs to.

  • The replanning loop concludes promptly when a requirement cannot be satisfied.

Calculation inputs

  • Density-of-states calculations inherit the Brillouin-zone sampling of the calculation whose density they reuse.

  • Clearer description of the generated project layout.

Reporting

  • Band gaps are reported exactly as the solver computes them, with a note that semilocal functionals typically underestimate band gaps and a recommendation to compare against published values.

Command line

  • Added /solver, which shows and changes the solver used for new projects.

  • The command palette lists every available command with a short description, and command completion is improved.

  • The file-movement notice is shown once per session.

Packaging

  • LatticeMind 0.3.1.post1 adds wheels for CPython 3.13 and 3.14 on Linux, Windows and macOS. The source is identical to 0.3.1.

LatticeMind 0.3.0

Released 19 August 2026

The largest release so far. It widens solver coverage across RESCU, VASP and NanoDCAL, introduces a deterministic structure builder, improves the continuation of existing projects, and adds local command-line model providers.

Solver support

  • Added NanoDCAL two-probe transport, planned as a chain of electrode and device calculations followed by the requested property.

  • Added six advanced NanoDCAL device properties: transmission spectrum, current-voltage, projected local density of states, transmission eigenchannels, thermoelectric coefficients, and the local device density of states. Each has a dedicated plot.

  • Transport chains can resume from calculations already completed on disk.

  • Improved the NanoDCAL property definitions, and broadened the terminology accepted for phonon workflows.

  • Added Berry curvature calculations in RESCU, including a curvature map over the Brillouin zone.

  • Added VASP electrostatic potential, dielectric response, optics and phonon calculations.

  • Added a coverage table showing which calculation types are supported for each of the three solvers.

Structure building

  • Added a crystal structure library that builds the common prototypes from curated geometries at measured lattice constants.

  • Added a surface slab builder covering the common fcc and bcc facets.

  • Added an independent check that a generated cell matches the crystal it is meant to represent, run before any calculation starts.

  • Better handling of requests that name a particular cell or polymorph.

  • Added reference states for the elements across the periodic table, so defect formation energies work for metals, oxides and nitrides alike.

Surfaces and work functions

  • Added work-function extraction from the vacuum region of a slab.

  • Added slab-thickness convergence studies from a single request, including potential-profile figures.

  • Added comparison against a reference calculated with the same functional, with measured values reported as context.

Understanding requests

  • Added a review step that checks how a request has been read against what it asked for, covering calculation stages, band paths, functionals, alloy compositions, spin treatment and remote execution profiles.

  • LatticeMind asks which material is meant when a request does not name one.

  • LatticeMind states what it can and cannot do. A request outside materials simulation is declined with an explanation, and a materials calculation that is not yet supported is redirected to the nearest supported route.

Continuing a project

  • Continuations reuse the project’s existing plan, and completed calculations keep their inputs and results.

  • A new step can be attached to a specific earlier calculation, named either exactly or descriptively.

  • Better selection of which project a follow-up request belongs to.

  • Clearer distinction between rerunning a calculation as it stands and modifying it. Reruns are limited to the calculations the request identifies.

Execution and recovery

  • Added bounds on every automatic retry, repair and replanning cycle within a request.

  • Failure recovery examines the project before choosing a fix, and prefers fixes supported by evidence.

  • Better continuation of local runs, with the new /lease command for inspecting and clearing the lock held by a running or released calculation.

  • Remote runs use the processor allocation of the selected profile.

Reporting

  • Reports and console output present one consistent verdict per calculation.

  • Added a convergence figure for sampling studies, presented as the study’s headline result.

  • Improved the built-in band structure plot, which follows RESCU’s own plotting conventions.

  • The confidence score and its accompanying notes now agree.

  • Better handling of run completion and reconnection in the Web UI.

Projects and working directories

  • New projects keep their bookkeeping in a single hidden directory, leaving a clean project folder. Existing projects are unchanged.

  • Simplified the information printed at startup.

  • Added /trust, which records whether LatticeMind may search a directory for structure files.

  • Better recognition of which structure file a request refers to.

  • Home, root and system directories can no longer be used as project directories.

Model providers

  • Added the claude_cli and codex_cli providers, which use a locally installed Claude Code or Codex command-line tool, so a machine with a command-line subscription needs no API key.

Security and safety

  • Generated post-processing scripts are reviewed before they run.

  • The Web UI binds to the local machine by default. Exposure beyond the machine must be requested explicitly.

  • Added /rescu-plotting, which enables or disables RESCU’s built-in plotting and remembers the choice.

Documentation and packaging

  • Startup checks for a newer release and prints the command to install it. The check can be disabled.

  • Added a client release package assembled alongside the wheels, containing the README, installation guide, changelog, cloud quickstart and manual.

  • Rebuilt the manual for this release, with new tutorials on k-point convergence, electronic structure chains, spin-polarized calculations, alloys, work functions, NanoDCAL transport and remote HPC execution.

LatticeMind 0.2.0

Released 27 July 2026

This release completes the multi-solver interface, adds defect, strain and phonon workflows, allows long calculations to run independently of the client, and ships the LatticeMind manual with the package for the first time.

Solver support

  • Completed the multi-solver interface. RESCU, VASP and NanoDCAL each provide input generation, validation, execution, post-processing and capability declarations through one common interface.

  • Added a shared set of physics checks applied to all three solvers, with each message expressed in the active solver’s own vocabulary.

  • The solver for a request is determined before planning, with a clear order of precedence.

  • Extended NanoDCAL post-processing with figures for every result type, a machine-readable figure manifest, and validation of electrode and device calculations before launch.

  • Extended VASP support across input generation, execution and pseudopotential handling. VASP remained early and experimental at this release.

Physics workflows

  • Added phonon dispersion through density functional perturbation theory.

  • Added neutral and charged point-defect formation energies, including chemical potential accounting, charge transition levels and finite-size corrections.

  • Added strain comparisons, in which each calculation receives its own geometry.

  • Improved the selection of high-symmetry band paths, which follow one deterministic reference for each lattice type.

  • Structural relaxations report the relaxed cell, the converged energy, force convergence and a validity verdict.

  • Spin-polarized runs report the converged magnetic moment.

  • A material known to be a semiconductor or an insulator is reported as such, with the computed gap given as a lower bound and a hybrid functional recommended.

  • A request naming a Materials Project identifier builds from that published structure.

  • Pseudopotential coverage is checked before a calculation is launched.

Verified results

  • A calculation is reported as successful only when the solver’s own output shows that it converged, and every calculation records a convergence label.

  • Added a check that every requested step appears in the plan.

  • A step producing no extractable results is reported as partial.

Run, release and reattach

  • Added detached execution. Long calculations can be released to Slurm, to a remote shell session, or to a local background process, after which LatticeMind can be closed. A later request reattaches, adopts the results and completes the report.

  • The Web UI shows released runs with live status, a status check and a reattach control.

Durability and recovery

  • Added checkpointing at every approval point and at the end of each request, so a project resumes where it left off.

  • Added a recovery sequence for convergence failures, applied in physical order and confirmed present in the regenerated inputs before a calculation is relaunched.

  • Improved remote transfers and job polling, with checksum verification, finite timeouts and deterministic termination.

  • Project files are written atomically, and an unreadable file is set aside with the reason recorded.

Approve for me

  • The Approve for me setting approves validated, low-cost local runs automatically.

Web UI

  • The launch panel leads with solver, model provider, reasoning effort and model, with a model picker offering known-good options.

  • The attached-project card reports live project information.

  • Approval prompts appear directly below the progress bar, and are cleared when a run starts or a project changes.

  • Report figures are deduplicated, and electrostatic potential figures are produced only when the request asks for them.

Documentation

  • The LatticeMind manual ships with the package, in HTML and PDF.

LatticeMind 0.1

Versions 0.1.2 to 0.1.10, May to July 2026

The first LatticeMind release line, establishing the product: an assistant that turns a plain-language request into a complete, validated, executed and reported materials calculation.

The assistant

  • An interactive command-line assistant and a browser dashboard, both driving the same pipeline.

  • Follow-up requests continue an existing project, and questions about a project or about solver documentation are answered directly.

  • An interactive review mode that pauses after each stage for notes or edits.

  • Prompt understanding and reports in English, French and Chinese.

  • Token usage tracking, forecasting and limits, and a support package workflow that collects a project for a support request.

Workflow generation and validation

  • A request is expanded into concrete calculations with explicit dependencies between them.

  • A deterministic validator checks a workflow before it runs, and routes targeted repairs back to the stage that produced the issue.

  • Solver documentation rules are applied throughout planning and input generation, with keyword definitions taken from the solver manuals.

  • A deterministic confidence score with a transparent breakdown.

Structures

  • Structure generation with approval, validation and a pre-execution check.

  • An alloy builder, and support for structure files you supply.

  • Materials Project support.

Execution

  • Approval-gated local execution, with an optional automatic approval mode that includes guardrails and a kill switch.

  • A repair loop that diagnoses a failed calculation and retries it within a bounded budget.

  • Parallel execution settings for local and remote runs.

  • Remote and HPC execution over SSH and Slurm, with job locks and verified retrieval of results.

  • Filesystem safety checks covering project directories and deletions.

Solvers

  • RESCU support: self-consistent field, band structure, density of states, relaxation, phonons, potentials, band unfolding and DFT+U.

  • NanoDCAL support, from periodic and molecular calculations through device structures and transmission, with publication-quality figures exported as PNG, SVG and PDF.

  • Early experimental VASP support.

  • Defect formation energy workflows for point defects.

Models and providers

  • Support for OpenAI, Anthropic Claude, Google Gemini, Qwen and local Ollama models.

  • Local retrieval over the bundled solver documentation.

Command line and automation

  • A command interface that runs without a license or a model provider key and returns structured JSON, for use from scripts and other tools.

  • One-shot planning and validation from a single command. Running calculations requires explicit approval.

  • Documentation search across the LatticeMind manual and the solver documentation.

  • Grouped, searchable commands and a set of example prompts.

Packaging and deployment

  • Cross-platform wheels for Linux, Windows and macOS, with a runtime pseudopotential library included.

  • Cloud and headless deployment, including a qBraid quickstart.

  • The LatticeMind manual in HTML and PDF.