MDEngine

No key needed. Without customer_type: the list of guides (one line each), the start page and how to get a key. With customer_type (mineral-processing | dark-proteins): the full guide, which says what to supply, what runs, what comes back and what it costs. With template (openmm-stability): the script text of that template, ready to save and submit.

{
  "type": "object",
  "properties": {
    "customer_type": {
      "type": "string",
      "description": "mineral-processing | dark-proteins; omit for the list"
    },
    "template": {
      "type": "string",
      "description": "openmm-stability (dark-proteins stage 1 OpenMM script); returns the script text"
    }
  }
}

No key needed. Sends a study request to a person and returns a request_id, the tier that fits, the price band, what we still need from you, the next step and the claim scope. Nothing is run or charged. Call it after reading a guide.

{
  "type": "object",
  "properties": {
    "customer_type": {
      "type": "string",
      "enum": [
        "mineral-processing",
        "dark-proteins",
        "semiconductor",
        "other"
      ],
      "description": "mineral-processing | dark-proteins | semiconductor | other"
    },
    "question": {
      "type": "string",
      "minLength": 20,
      "maxLength": 4000,
      "description": "One paragraph: the decision the study feeds"
    },
    "inputs_available": {
      "type": "array",
      "items": {
        "type": "string"
      },
      "description": "What you can supply now, e.g. bath range, AlphaFold model, ligand list"
    },
    "grid": {
      "type": "string",
      "description": "Free text: compositions x temperatures, or ligands x pockets (e.g. 3 ligands x 1 receptor)"
    },
    "data_rules": {
      "type": "string",
      "description": "How the data and results may be used, kept or shared"
    },
    "contact_email": {
      "type": "string",
      "description": "Where the reply goes"
    },
    "organization": {
      "type": "string",
      "description": "Optional"
    }
  },
  "required": [
    "customer_type",
    "question",
    "contact_email"
  ]
}

Balance in USD (`balance_usd`), the part of it held by your unfinished jobs (`reserved_usd`, `held_jobs`) and what a new submit can use (`available_usd` = balance - reserved; a submit needs wall_limit_s x rate of it), how jobs are priced (`pricing.mode` job = the deck's own work in atom-steps at per-class prices, capped at wall_limit_s x rate; metered = per second of pod time), the rate table, the key id of the API key in use, and `packs` (when the endpoint sells credit): [{id, name, usd, gpu_h, url}] to top up THIS key by appending ?client_reference_id=<key_id> to the pack url.

{
  "type": "object",
  "properties": {}
}

One call: create a hosted GPU job, upload the deck given INLINE as {relative_path: text}, and queue it. Total inline size <= 8 MB; for larger decks use create_job, PUT the tarball to upload_url, then start_job. Billing starts at the first heartbeat (state running) and stops at done/failed/cancelled. The deck is executed as a program on an isolated GPU pod.

{
  "type": "object",
  "properties": {
    "input": {
      "type": "string",
      "description": "Relative path of the LAMMPS (or runner) input script inside the deck, e.g. in.lmp"
    },
    "label": {
      "type": "string",
      "description": "Free text <= 120 chars shown in job lists"
    },
    "gpu": {
      "type": "string",
      "description": "GPU class; call account for the offered classes and how jobs are priced. Default any = cheapest available"
    },
    "wall_limit_s": {
      "type": "integer",
      "description": "Hard cap in seconds (default 14400, max 86400); the job fails at the cap and is billed to it"
    },
    "estimate_s": {
      "type": "integer",
      "description": "Your runtime guess in seconds; informational only; the pre-check uses wall_limit_s net of credit held by your unfinished jobs"
    },
    "runner": {
      "type": "string",
      "description": "Runner flavour: lammps (default) or openmm (beta)"
    },
    "launch": {
      "type": "string",
      "description": "Launch template; omit for the default KOKKOS/CUDA LAMMPS command line"
    },
    "end_marker": {
      "type": "string",
      "description": "Optional line your deck prints when it truly finished (e.g. a `print DONE` at the end); a done job whose log lacks a line starting with it gets verdict=warnings, end_marker_missing=true"
    },
    "files": {
      "type": "object",
      "additionalProperties": {
        "type": "string"
      },
      "description": "Deck contents: {\"in.lmp\": \"...\", \"data.al\": \"...\"}; paths relative, no '..'; must include `input`"
    }
  },
  "required": [
    "input",
    "files"
  ]
}

Step 1 of the two-step path for big decks: validates the spec, reserves a job id, returns a presigned upload_url. PUT the deck as a .tar.gz (<= 2 GB, relative paths, input at `input`) to upload_url, then call start_job.

{
  "type": "object",
  "properties": {
    "input": {
      "type": "string",
      "description": "Relative path of the LAMMPS (or runner) input script inside the deck, e.g. in.lmp"
    },
    "label": {
      "type": "string",
      "description": "Free text <= 120 chars shown in job lists"
    },
    "gpu": {
      "type": "string",
      "description": "GPU class; call account for the offered classes and how jobs are priced. Default any = cheapest available"
    },
    "wall_limit_s": {
      "type": "integer",
      "description": "Hard cap in seconds (default 14400, max 86400); the job fails at the cap and is billed to it"
    },
    "estimate_s": {
      "type": "integer",
      "description": "Your runtime guess in seconds; informational only; the pre-check uses wall_limit_s net of credit held by your unfinished jobs"
    },
    "runner": {
      "type": "string",
      "description": "Runner flavour: lammps (default) or openmm (beta)"
    },
    "launch": {
      "type": "string",
      "description": "Launch template; omit for the default KOKKOS/CUDA LAMMPS command line"
    },
    "end_marker": {
      "type": "string",
      "description": "Optional line your deck prints when it truly finished (e.g. a `print DONE` at the end); a done job whose log lacks a line starting with it gets verdict=warnings, end_marker_missing=true"
    }
  },
  "required": [
    "input"
  ]
}

Step 2: queue a job whose deck tarball has been uploaded. A GPU pod is launched; billing starts when it reports running.

{
  "type": "object",
  "properties": {
    "id": {
      "type": "string",
      "description": "Job id, e.g. MDJOB-20260907-3F200C"
    }
  },
  "required": [
    "id"
  ]
}

State (created|uploaded|queued|launching|running|uploading|done|failed|cancelled), GPU, rate, billed seconds, cost so far, exit code, error, last thermo lines, and the post-run verdict: clean | warnings (a done run whose log shows QEq CG failures, lost atoms, a fix halt, or no end_marker line; counts in `warnings`).

{
  "type": "object",
  "properties": {
    "id": {
      "type": "string",
      "description": "Job id, e.g. MDJOB-20260907-3F200C"
    }
  },
  "required": [
    "id"
  ]
}

The last <= 20 thermo/log lines the running pod reported (30 s heartbeat). Full log.lammps is in the results tarball.

{
  "type": "object",
  "properties": {
    "id": {
      "type": "string",
      "description": "Job id, e.g. MDJOB-20260907-3F200C"
    }
  },
  "required": [
    "id"
  ]
}

For a done/failed job: a presigned download_url (valid ~7 days) for the results tarball (work/, log.lammps, exitcode). Results are deleted 30 days after the run.

{
  "type": "object",
  "properties": {
    "id": {
      "type": "string",
      "description": "Job id, e.g. MDJOB-20260907-3F200C"
    }
  },
  "required": [
    "id"
  ]
}

Jobs of this API key, newest first. Compact rows (id, state, label, created, finished, gpu, cost_usd, error) unless full=true.

{
  "type": "object",
  "properties": {
    "limit": {
      "type": "integer",
      "description": "1..200, default 20"
    },
    "full": {
      "type": "boolean",
      "description": "Return the complete status object per job (default false)"
    }
  }
}

For a finished job: delete its deck and results tarballs immediately instead of at the automatic 30-day purge. Metadata and billing records are kept; results can no longer be downloaded.

{
  "type": "object",
  "properties": {
    "id": {
      "type": "string",
      "description": "Job id, e.g. MDJOB-20260907-3F200C"
    }
  },
  "required": [
    "id"
  ]
}

Capability manifest of the hosted runners: LAMMPS version, installed packages, and every style by category with gpu=true (KOKKOS-accelerated) or gpu=false (exists, but runs on the pod's CPU cores at the GPU rate). Default = compact summary; runner=lammps&full=true returns the whole style table. Use preflight_deck to check a specific deck.

{
  "type": "object",
  "properties": {
    "runner": {
      "type": "string",
      "description": "lammps | openmm; omit for all"
    },
    "full": {
      "type": "boolean",
      "description": "Include the full style table (large)"
    }
  }
}

Dry run of the check submit_job performs: which styles the deck asks for are MISSING on every hosted LAMMPS image (the run would exit at startup), which are CPU-only, whether its pair style will use the GPU at all, and which image (`runner`) the job will be routed to — decks needing packages beyond the fast default image run on lammps-full automatically. Nothing is created or billed.

{
  "type": "object",
  "properties": {
    "input": {
      "type": "string",
      "description": "Relative path of the LAMMPS (or runner) input script inside the deck, e.g. in.lmp"
    },
    "files": {
      "type": "object",
      "additionalProperties": {
        "type": "string"
      },
      "description": "Deck contents {path: text}, must include `input`"
    }
  },
  "required": [
    "input",
    "files"
  ]
}

Cancel a job that is not finished. A running job is billed up to the cancel time; its pod is terminated.

{
  "type": "object",
  "properties": {
    "id": {
      "type": "string",
      "description": "Job id, e.g. MDJOB-20260907-3F200C"
    }
  },
  "required": [
    "id"
  ]
}