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Lee Burton edited this page Aug 31, 2026 · 3 revisions

BMD Agent

BMD Agent is the BMD Lab's interface for working with the group's computational infrastructure, scientific tools, and research evidence.

Public ChatGPT is useful for general scientific conversation. It can explain materials science, help write code, and answer broad questions. BMD Agent is for questions that depend on the BMD environment: real BMD Compute runs, VASP artifacts produced on PowerSLURM under BMD/TAU permissions, authorized calculation files, BMDex scientific tools and curated evidence, and, where configured, calculation history or approved institutional databases and APIs.

The point is not that BMD Agent's language model is inherently smarter than a public assistant. Its value is that reasoning can be connected to BMD-specific evidence and approved tools that a public assistant cannot legitimately or practically access.

BMD Agent does not replace BMD Compute, BMDex, BMDwiki, or the BMD Lab website. It connects information from those systems while preserving where evidence came from and which system is authoritative for what.

Not all long-term integrations exist yet. The current command-line functions are listed below.

When to use it

Use public ChatGPT for general questions, such as learning a concept, drafting Python code, or asking how VASP, pymatgen, SLURM, or DFT usually work.

Use BMD Agent when the question is specific to BMD Lab evidence or infrastructure, for example:

  • What actually happened in my BMD Compute/VASP calculation?
  • Why did my PowerSLURM calculation terminate?
  • How does this run compare with another one?
  • What can BMD Compute currently execute?
  • What methodology has BMD actually validated?
  • Has the group calculated something related before?
  • Eventually: can approved institutional literature or database tools find prior work on this material?

The current command-line tool supports the calculation and infrastructure inspection tasks described below. BMDex search, calculation-history search, and institutional literature or database tools depend on configured or future integrations and should not be assumed to work in every deployment.

How the BMD sources fit together

  • BMD Compute - the current executable calculation implementation. It describes what calculation stages and workflows the application can actually run.
  • PowerSLURM and VASP artifacts - evidence of what physically executed and what files or results were produced.
  • BMDex - curated BMD methodology, validation evidence, datasets, reusable scientific resources, scripts, examples, and approved scientific tools. This may include API or search utilities where appropriate; it is more than a methodology database.
  • BMDwiki - tutorials, explanations, onboarding, and historical or contextual guidance. It is useful for learning, but it is not authoritative over BMD Compute or BMDex.
  • BMD Agent - observes and reasons across these sources while preserving provenance and authority boundaries.

BMD Compute can say what is executable. BMDex is the place for curated scientific evidence, reusable tools, validation state, and lab-controlled resources. BMDwiki explains things for people.

What Agent tries to separate

When inspecting a calculation or resource, BMD Agent tries to distinguish:

  • what was requested;
  • what actually executed;
  • what the scheduler observed;
  • what artifacts exist;
  • what can independently be derived from those artifacts;
  • what evidence is unavailable.

This distinction matters. "Unavailable" is better than inventing evidence or silently filling gaps with assumptions.

Current access and safety

BMD Agent currently operates read-only. It can inspect authorized BMD resources and provide evidence-backed analysis, but it does not currently submit or cancel calculations, alter authoritative repositories, adopt methodology, deploy services, publish information, or expose arbitrary cluster shell access.

Scientific conclusions still require human validation. The agent should keep important distinctions clear, for example:

  • an ML prediction is not a DFT result;
  • a completed calculation is not automatically a validated calculation;
  • a workflow implementation is not evidence that the workflow has been adopted as BMD methodology;
  • absence from a database does not prove novelty;
  • negative formation energy is not the same as thermodynamic stability against competing phases.

Command-line use

Where BMD Agent is installed and configured, the command is:

bmd-agent

With no command, it displays the status of configured BMD repositories.

Common commands:

bmd-agent status
bmd-agent queue
bmd-agent compute
bmd-agent structure <remote-directory>
bmd-agent inspect-run <remote-flow-root>
bmd-agent compare-runs <flow-a> <flow-b> [<flow-c> ...]
bmd-agent diagnose-run <remote-flow-root>

What they are for:

  • status - check the configured BMD repositories that Agent is allowed to inspect.
  • queue - summarize the configured BMD PowerSLURM queue view.
  • compute - show what BMD Compute currently advertises as executable.
  • structure - read structural information from an authorized remote calculation directory.
  • inspect-run - ask "what happened?" for a BMD Compute run by collecting available provenance, scheduler, artifact, and parsed-result evidence.
  • compare-runs - ask "what changed?" between related run directories.
  • diagnose-run - ask "what was happening while the calculation ran?" using descriptive termination and trajectory evidence.

diagnose-run is descriptive. It should not be read as a prediction that a calculation will converge, or as a claim that adding walltime will solve the problem.

Remote path commands read only from authorized PowerSLURM locations.

Permissions and future direction

BMD Agent is intended to work within BMD and TAU permissions. It must respect VASP licensing, POTCAR restrictions, database and API licensing, institutional permissions, credentials, and PowerSLURM access rules.

The long-term goal is for approved tools to use required access without exposing credentials to users or making credentials part of the agent's reasoning context.

Possible future capabilities include approved BMDex literature, API, and database tools; searching BMD calculation history; evidence-based convergence assistance; broader BMD Compute workflows such as phonons and defects; calculation planning; and evidence-aware recommendations.

These are directions, not promises about current functionality.

Related tutorials

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