{
 "openapi": "3.1.0",
 "info": {
  "title": "MolAstria API: open data and compute",
  "version": "1.0",
  "description": "Two parts. Open data (tag \"open data\"): static, read-only JSON, no key, no sign-up, no rate limit, CORS open; each dataset is one whole file, filter on your side; text fields are bilingual objects { zh, en }; schemas are inferred from the published data. Compute (tag \"compute\", server https://api.molastria.com): calculations with machine-learned potentials for a free API key made on https://molastria.com/pro/account.html; submit, then poll. The compute is the RTX 2080 in the site owner's computer: best effort, and it may be offline. Do not build anything with a deadline on it.",
  "license": {
   "name": "Creative Commons Attribution 4.0 International",
   "identifier": "CC-BY-4.0"
  },
  "contact": {
   "url": "https://molastria.com/api/"
  }
 },
 "servers": [
  {
   "url": "https://molastria.com/api/v1",
   "description": "Open data (static files)"
  }
 ],
 "tags": [
  {
   "name": "open data"
  },
  {
   "name": "compute",
   "description": "The compute is the RTX 2080 in the site owner's computer: best effort, and it may be offline. Do not build anything with a deadline on it."
  }
 ],
 "paths": {
  "/index.json": {
   "get": {
    "operationId": "listDatasets",
    "summary": "List every dataset with its entry count and check date",
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/index"
        }
       }
      }
     }
    },
    "tags": [
     "open data"
    ],
    "security": []
   }
  },
  "/resources.json": {
   "get": {
    "operationId": "get_resources",
    "summary": "Resource catalogue: databases, software, datasets and courses (253 entries, whole file)",
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/resources"
        }
       }
      }
     }
    },
    "tags": [
     "open data"
    ],
    "security": []
   }
  },
  "/journals.json": {
   "get": {
    "operationId": "get_journals",
    "summary": "Journal guide: computational-chemistry journals and preprint servers (48 entries, whole file)",
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/journals"
        }
       }
      }
     }
    },
    "tags": [
     "open data"
    ],
    "security": []
   }
  },
  "/scimodels.json": {
   "get": {
    "operationId": "get_scimodels",
    "summary": "Science foundation models: model cards and official prices (27 entries, whole file)",
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/scimodels"
        }
       }
      }
     }
    },
    "tags": [
     "open data"
    ],
    "security": []
   }
  },
  "/videos.json": {
   "get": {
    "operationId": "get_videos",
    "summary": "Teaching videos: courses and tutorials on YouTube and Bilibili (189 entries, whole file)",
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/videos"
        }
       }
      }
     }
    },
    "tags": [
     "open data"
    ],
    "security": []
   }
  },
  "/terms.json": {
   "get": {
    "operationId": "get_terms",
    "summary": "Term table: computational-chemistry synonyms in Chinese and English (161 entries, whole file)",
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/terms"
        }
       }
      }
     }
    },
    "tags": [
     "open data"
    ],
    "security": []
   }
  },
  "/v1/status": {
   "servers": [
    {
     "url": "https://api.molastria.com",
     "description": "Account service (the compute API)"
    }
   ],
   "get": {
    "operationId": "computeStatus",
    "tags": [
     "compute"
    ],
    "summary": "Whether the GPU answered the last probe and how often it was online over the last 7 days. No key.",
    "security": [],
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeStatus"
        }
       }
      }
     }
    }
   }
  },
  "/v1/me": {
   "servers": [
    {
     "url": "https://api.molastria.com",
     "description": "Account service (the compute API)"
    }
   ],
   "get": {
    "operationId": "computeMe",
    "tags": [
     "compute"
    ],
    "summary": "The key's tier and today's uses",
    "security": [
     {
      "apiKey": []
     }
    ],
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeMe"
        }
       }
      }
     },
     "401": {
      "description": "No key, or a key that is not valid",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     }
    }
   }
  },
  "/v1/models": {
   "servers": [
    {
     "url": "https://api.molastria.com",
     "description": "Account service (the compute API)"
    }
   ],
   "get": {
    "operationId": "computeModels",
    "tags": [
     "compute"
    ],
    "summary": "Models, the calculations each one does, what each calculation costs, and whether the GPU is online",
    "security": [
     {
      "apiKey": []
     }
    ],
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeModels"
        }
       }
      }
     },
     "401": {
      "description": "No key, or a key that is not valid",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     }
    }
   }
  },
  "/v1/jobs": {
   "servers": [
    {
     "url": "https://api.molastria.com",
     "description": "Account service (the compute API)"
    }
   ],
   "post": {
    "operationId": "computeSubmit",
    "tags": [
     "compute"
    ],
    "summary": "Queue a calculation; answers at once with the job id. Poll GET /v1/jobs/{id}.",
    "security": [
     {
      "apiKey": []
     }
    ],
    "requestBody": {
     "required": true,
     "content": {
      "application/json": {
       "schema": {
        "$ref": "#/components/schemas/ComputeJobRequest"
       },
       "example": {
        "smiles": "CCO",
        "job": "opt",
        "model": "uma-s-1p2p1"
       }
      }
     }
    },
    "responses": {
     "200": {
      "description": "A result the service had already computed (cached: true)",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeJob"
        }
       }
      }
     },
     "202": {
      "description": "Queued",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeJob"
        }
       }
      }
     },
     "400": {
      "description": "A field is missing or outside its range",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     },
     "401": {
      "description": "No key, or a key that is not valid",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     },
     "403": {
      "description": "A model whose licence does not allow the API (licence)",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     },
     "429": {
      "description": "Out of uses for today (quota_exceeded), a job already queued or running (job_in_progress), or the API as a whole is at its total for today (api_busy)",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     },
     "503": {
      "description": "The GPU is offline (offline) or the API is switched off (unavailable)",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     }
    }
   }
  },
  "/v1/jobs/{id}": {
   "servers": [
    {
     "url": "https://api.molastria.com",
     "description": "Account service (the compute API)"
    }
   ],
   "get": {
    "operationId": "computeJob",
    "tags": [
     "compute"
    ],
    "summary": "The state of a job: queued, running, done (with result) or error. Finished jobs are kept for an hour.",
    "security": [
     {
      "apiKey": []
     }
    ],
    "parameters": [
     {
      "name": "id",
      "in": "path",
      "required": true,
      "schema": {
       "type": "string",
       "pattern": "^[0-9a-f]{16}$"
      }
     }
    ],
    "responses": {
     "200": {
      "description": "OK",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeJob"
        }
       }
      }
     },
     "401": {
      "description": "No key, or a key that is not valid",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     },
     "404": {
      "description": "No such job",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     },
     "503": {
      "description": "The GPU is offline (offline) or the API is switched off (unavailable)",
      "content": {
       "application/json": {
        "schema": {
         "$ref": "#/components/schemas/ComputeError"
        }
       }
      }
     }
    }
   }
  }
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      "required": [
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       }
      }
     }
    }
   },
   "ComputeStatus": {
    "type": "object",
    "properties": {
     "online": {
      "type": [
       "boolean",
       "null"
      ],
      "description": "The last probe; null when there is no recent probe"
     },
     "checked": {
      "type": [
       "integer",
       "null"
      ],
      "description": "Unix time of that probe"
     },
     "gpu": {
      "type": "string"
     },
     "uptime": {
      "type": "object",
      "properties": {
       "window_days": {
        "type": "integer"
       },
       "every_minutes": {
        "type": "integer"
       },
       "samples": {
        "type": "integer"
       },
       "ratio": {
        "type": [
         "number",
         "null"
        ]
       },
       "days": {
        "type": "array",
        "items": {
         "type": "object",
         "properties": {
          "date": {
           "type": "string",
           "format": "date",
           "description": "UTC"
          },
          "samples": {
           "type": "integer"
          },
          "ratio": {
           "type": [
            "number",
            "null"
           ]
          }
         }
        }
       }
      }
     },
     "note": {
      "type": "object",
      "description": "The compute is the RTX 2080 in the site owner's computer: best effort, and it may be offline. Do not build anything with a deadline on it.",
      "properties": {
       "zh": {
        "type": "string"
       },
       "en": {
        "type": "string"
       }
      }
     }
    }
   }
  },
  "securitySchemes": {
   "apiKey": {
    "type": "http",
    "scheme": "bearer",
    "description": "An API key (mola_…) made on the account page."
   }
  }
 }
}