diff --git a/Makefile b/Makefile index 5f9e7952..97771629 100644 --- a/Makefile +++ b/Makefile @@ -1,4 +1,4 @@ -.PHONY: test test-github jupyter install +.PHONY: test test-github jupyter install mock-server SHELL := /bin/bash uname=$(shell uname -s) @@ -54,6 +54,13 @@ docs-deploy: mkdocs gh-deploy && \ deactivate +# run mock server for local development and testing +mock-server: + @echo "Starting mock server..." + @source $(CURDIR)/venv/bin/activate && \ + python scripts/run_mock_server.py $(if $(PORT),$(PORT),8000) && \ + deactivate + test-github-live: pytest -v --ignore=tests/test_config.py --ignore=tests/test_context.py diff --git a/docs/dd/how-to/proteins.md b/docs/dd/how-to/proteins.md index d14c6539..2f871b6e 100644 --- a/docs/dd/how-to/proteins.md +++ b/docs/dd/how-to/proteins.md @@ -7,16 +7,6 @@ The [`Protein` class](../ref/protein.md) is the primary way to work with protei ## Constructing a protein -### From a common name - -A protein can be constructed by a common name or text identifier as follows: - -```python -from deeporigin.drug_discovery import Protein -protein = Protein.from_name("HIV-1 protease") -``` -The top hit on the PDB will be retrieved. - ### From a file A protein can be constructed from a file: diff --git a/docs/dev/mock-server.md b/docs/dev/mock-server.md new file mode 100644 index 00000000..e7752b4b --- /dev/null +++ b/docs/dev/mock-server.md @@ -0,0 +1,109 @@ +# Mock Server for Local Development + +The mock server is a local test server that mimics the DeepOrigin Platform API. It's useful for local development and testing without making real API calls to the platform. + +## Overview + +The mock server (`tests/mock_server.py`) provides mock responses for all API endpoints used by the DeepOriginClient. It runs locally using FastAPI and uvicorn, and serves responses based on fixture data stored in `tests/fixtures/`. + +## Running the Mock Server + +### Standalone Script + +To run the mock server standalone for local development: + +```bash +python scripts/run_mock_server.py [PORT] +``` + +Where `PORT` is the port number to run the server on (default: 8000). + +Example: + +```bash +python scripts/run_mock_server.py 8000 +``` + +The server will start and display: + +```bash +Mock server running at http://127.0.0.1:8000 +Press Ctrl+C to stop... +``` + +Press `Ctrl+C` to stop the server. + +### Using in Tests + +The mock server is automatically started when running tests with the `--mock` flag: + +```bash +pytest --mock +``` + +This starts the server for the duration of the test session and automatically stops it when tests complete. + +## Configuring Your Client + +To use the mock server with your code, configure the `DeepOriginClient` to point to the mock server URL: + +```python +from deeporigin.platform.client import DeepOriginClient + +client = DeepOriginClient( + token="test-token", # Any token works with the mock server + org_key="deeporigin", # Use any org_key + base_url="http://127.0.0.1:8000", # Mock server URL + env="local", +) +``` + +## Available Endpoints + +The mock server implements the following endpoints: + +- **Files API**: List, upload, download, and delete files +- **Tools API**: List tools and tool definitions +- **Functions API**: List functions and run function executions +- **Executions API**: List executions, get execution details, cancel/confirm executions +- **Clusters API**: List available clusters +- **Organizations API**: List organization users +- **Health Check**: `/health` endpoint + +## Fixtures + +The mock server uses fixture files from `tests/fixtures/` to provide realistic responses. Key fixtures include: + +- `execution_example.json`: Template for execution responses +- `molprops_serotonin.json`: Molecular properties data for testing +- `abfe/progress-reports.json`: ABFE progress report data + +## Extending the Mock Server + +To add new endpoints or modify existing ones, edit `tests/mock_server.py`: + +1. Add a new route handler in the `_setup_routes()` method +2. Optionally add fixture files in `tests/fixtures/` if you need realistic data +3. Use `_load_fixture()` to load JSON fixtures + +Example: + +```{.python notest} +@self.app.get("/tools/{org_key}/custom-endpoint") +def custom_endpoint(org_key: str) -> dict[str, Any]: + """Custom endpoint handler.""" + fixture_data = self._load_fixture("custom_fixture") + return fixture_data +``` + +## Limitations + +The mock server is designed for testing and development purposes. It has some limitations: + +- Authentication is not validated (any token works) +- File storage is in-memory and lost when the server stops +- Some complex API behaviors may not be fully replicated +- Rate limiting and other production features are not implemented + +For production use, always use the real DeepOrigin Platform API. + diff --git a/mkdocs.yaml b/mkdocs.yaml index 264c7c73..d5cd3f37 100644 --- a/mkdocs.yaml +++ b/mkdocs.yaml @@ -85,6 +85,7 @@ nav: - Developing: - Installing: dev/install.md - Clients: dev/clients.md + - Mock server: dev/mock-server.md - Job widget: dev/job-widget.md - Changelog: changelog.md - Support: https://www.support.deeporigin.com/servicedesk/customer/portals diff --git a/scripts/run_mock_server.py b/scripts/run_mock_server.py new file mode 100755 index 00000000..2eb8bfb9 --- /dev/null +++ b/scripts/run_mock_server.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python3 +"""Standalone script to run the mock server for local development and testing. + +This script starts a local mock server that mimics the DeepOrigin Platform API. +It's useful for local development and testing without making real API calls. + +Usage: + python scripts/run_mock_server.py [OPTIONS] + +Options: + PORT: Port number to run the server on (default: 8000) + --abfe-duration SECONDS: Duration for ABFE executions in seconds (default: 300) + +Examples: + python scripts/run_mock_server.py 8000 + python scripts/run_mock_server.py --abfe-duration 600 + python scripts/run_mock_server.py 8080 --abfe-duration 120 +""" + +from __future__ import annotations + +import argparse +import importlib.util +from pathlib import Path + +# Load mock_server module directly using importlib instead of modifying sys.path +# This is cleaner than sys.path manipulation and avoids polluting the import system +project_root = Path(__file__).parent.parent +mock_server_path = project_root / "tests" / "mock_server.py" +if not mock_server_path.exists(): + raise FileNotFoundError( + f"Could not find mock_server.py at {mock_server_path}. " + "Make sure you're running this script from the project root." + ) +spec = importlib.util.spec_from_file_location("mock_server", mock_server_path) +if spec is None or spec.loader is None: + raise ImportError(f"Could not create module spec for {mock_server_path}") +mock_server_module = importlib.util.module_from_spec(spec) +spec.loader.exec_module(mock_server_module) +MockServer = mock_server_module.MockServer + + +def main() -> None: + """Run the mock server.""" + parser = argparse.ArgumentParser( + description="Run the DeepOrigin Platform API mock server", + formatter_class=argparse.RawDescriptionHelpFormatter, + epilog=__doc__, + ) + parser.add_argument( + "port", + type=int, + nargs="?", + default=8000, + help="Port number to run the server on (default: 8000)", + ) + parser.add_argument( + "--abfe-duration", + type=float, + default=300.0, + help="Duration for ABFE executions in seconds (default: 300)", + ) + + args = parser.parse_args() + + # Create MockServer instance + server = MockServer(port=args.port) + + # Set execution durations + server._mock_execution_durations["deeporigin.abfe-end-to-end"] = args.abfe_duration + + # Run with uvicorn directly - this blocks, which is fine for a dev script + import uvicorn + + print(f"Starting mock server on http://127.0.0.1:{args.port}") + print(f"ABFE execution duration: {args.abfe_duration} seconds") + print("Press Ctrl+C to stop...") + print() + uvicorn.run(server.app, host="127.0.0.1", port=args.port, log_level="info") + + +if __name__ == "__main__": + main() diff --git a/src/drug_discovery/abfe.py b/src/drug_discovery/abfe.py index b1045729..f0bd82ce 100644 --- a/src/drug_discovery/abfe.py +++ b/src/drug_discovery/abfe.py @@ -189,8 +189,6 @@ def _get_ligands_to_run( else: ligand_hashes_already_run = set() - print(ligand_hashes_already_run) - # no re-run, remove already run ligands ligands_to_run = [ ligand diff --git a/src/functions/sysprep.py b/src/functions/sysprep.py index efff271d..de253059 100644 --- a/src/functions/sysprep.py +++ b/src/functions/sysprep.py @@ -44,8 +44,8 @@ def run_sysprep( "use_cache": use_cache, } - protein.upload() - ligand.upload() + protein.upload(client=client) + ligand.upload(client=client) response = client.functions.run( key="deeporigin.system-prep", diff --git a/src/platform/job.py b/src/platform/job.py index f95a614a..98977db7 100644 --- a/src/platform/job.py +++ b/src/platform/job.py @@ -181,17 +181,6 @@ def sync(self): self._attributes = result self.status = result.get("status") - # Quick and dirty logging for analysis - append progressReport to file - try: - progress_data = json.loads(result["progressReport"]) - except Exception: - progress_data = result["progressReport"] - - log_file = Path(f"{self._id}.txt") - with open(log_file, "a") as f: - f.write(json.dumps(progress_data, indent=2)) - f.write("\n\n") - def _get_running_time(self) -> Optional[int]: """Get the running time of the job. @@ -419,7 +408,7 @@ def show(self): rendered_html = self._render_job_view() display(HTML(rendered_html)) - def watch(self): + def watch(self, *, interval: float = 5.0): """Start monitoring job progress in real-time. This method initiates a background task that periodically updates @@ -458,7 +447,7 @@ async def update_progress_report(): """Update and display job progress at regular intervals. This coroutine runs in the background, updating the display - with the latest job status and progress every 5 seconds. + with the latest job status and progress every `interval` seconds. It automatically stops when the job reaches a terminal state. 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"ms_per_step": 19.876865, + "unstable_mds": [] + }, + "Prod_1": { + "statuses": [ + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE", + "DONE" + ], + "steps": [ + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000, + 1250000 + ], + "n_crashes": [ + 1, + 0, + 0, + 1, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 1, + 0, + 0, + 0, + 2, + 0, + 1, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ], + "ms_per_step": 19.109049, + "unstable_mds": [] + } + } + }, + { + "cmd": "FEP Results", + "Solvation": 67.012, + "Binding": 89.79, + "AnalyticalCorr": -11.465, + "Std": 0.0, + "Total": -11.312, + "unit": "kcal/mol" + } +] \ No newline at end of file diff --git a/tests/fixtures/deeporigin.abfe-end-to-end/billing-transaction.json b/tests/fixtures/deeporigin.abfe-end-to-end/billing-transaction.json new file mode 100644 index 00000000..008315a0 --- /dev/null +++ b/tests/fixtures/deeporigin.abfe-end-to-end/billing-transaction.json @@ -0,0 +1,18 @@ +{ + "items": [ + { + "qty": 0, + "itemCode": "DO_ABFE", + "priceEach": 120, + "isApproved": true, + "priceTotal": 183.9370042608, + "actionRequest": null, + "authorizationId": "691b838fac1dc207f1cb3c3e", + "purchaseApprovalComment": null + } + ], + "orgId": "deeporigin", + "status": "Approved", + "totalCost": 183.9370042608, + "transactionId": "691b838fac1dc207f1cb3c3c" +} \ No newline at end of file diff --git a/tests/fixtures/deeporigin.abfe-end-to-end/cluster.json b/tests/fixtures/deeporigin.abfe-end-to-end/cluster.json new file mode 100644 index 00000000..13ebe9bb --- /dev/null +++ b/tests/fixtures/deeporigin.abfe-end-to-end/cluster.json @@ -0,0 +1,3 @@ +{ + "id": "d638d3cd-833f-476b-87fe-ca6d76e66049" +} \ No newline at end of file diff --git a/tests/fixtures/deeporigin.abfe-end-to-end/quotation-result.json b/tests/fixtures/deeporigin.abfe-end-to-end/quotation-result.json new file mode 100644 index 00000000..3df217b6 --- /dev/null +++ b/tests/fixtures/deeporigin.abfe-end-to-end/quotation-result.json @@ -0,0 +1,33 @@ +{ + "anyFailed": false, + "failedQuotations": [], + "successfulQuotations": [ + { + "qty": 0, + "orgId": "deeporigin", + "status": "OK", + "itemCode": "DO_ABFE", + "qty_vars": { + "abfe_atoms": 57337, + "abfe_repeats": 1, + "abfe_windows": 32, + "abfe_production_steps": 1250000, + "abfe_equilibration_steps": 754999 + }, + "priceEach": 120, + "priceTotal": 183.9370042608, + "pricingRecords": [ + { + "qty": 1.53280836884, + "itemKey": "DO_ABFE", + "itemName": "Absolute Binding Free Energy (ABFE)", + "priceEach": 120, + "tierQtyTo": 0, + "totalPrice": 183.9370042608, + "tierQtyFrom": 0 + } + ], + "pricingRecordType": "regular" + } + ] +} \ No newline at end of file diff --git a/tests/fixtures/executions/abfe9819-4204-474e-af9f-c92a7f20a9cc.json b/tests/fixtures/executions/abfe9819-4204-474e-af9f-c92a7f20a9cc.json new file mode 100644 index 00000000..03d24d1f --- /dev/null +++ b/tests/fixtures/executions/abfe9819-4204-474e-af9f-c92a7f20a9cc.json @@ -0,0 +1,60 @@ +{ + "executionId": "abfe9819-4204-474e-af9f-c92a7f20a9cc", + "createdAt": "2025-11-18T15:22:35.271Z", + "updatedAt": "2025-11-18T15:22:35.271Z", + "resourceId": "rkzoie44xi997crx7s46j", + "userInputs": {}, + "userOutputs": {}, + "status": "Quoted", + "metadata": {}, + "approveAmount": 0, + "quotationResult": { + "anyFailed": false, + "successfulQuotations": [ + { + "status": "OK", + "itemCode": "DO_ABFE", + "orgId": "deeporigin", + "qty": 0, + "priceEach": 120, + "priceTotal": 183.9370042608, + "pricingRecordType": "regular", + "pricingRecords": [ + { + "itemKey": "DO_ABFE", + "itemName": "Absolute Binding Free Energy (ABFE)", + "priceEach": 120, + "totalPrice": 183.9370042608, + "qty": 1.53280836884, + "tierQtyFrom": 0, + "tierQtyTo": 0 + } + ], + "qty_vars": { + "abfe_atoms": 57337, + "abfe_equilibration_steps": 754999, + "abfe_production_steps": 1250000, + "abfe_repeats": 1, + "abfe_windows": 32 + } + } + ], + "failedQuotations": [] + }, + "cluster": { + "id": "d638d3cd-833f-476b-87fe-ca6d76e66049", + "createdAt": "2024-06-11T16:53:45.922Z", + "updatedAt": "2025-03-27T20:23:30.842Z", + "hostname": "https://cluster.us-west-2.edge.deeporigin.io", + "name": "DeepOrigin Cluster - us-west-2", + "orgKey": null, + "enabled": true, + "status": "healthy" + }, + "orgKey": "deeporigin", + "createdBy": "google-apps|srinivas@deeporigin.com", + "tool": { + "key": "deeporigin.abfe-end-to-end", + "version": "0.2.18" + } +} \ No newline at end of file diff --git a/tests/fixtures/requests.sqlite b/tests/fixtures/requests.sqlite deleted file mode 100644 index 99194885..00000000 Binary files a/tests/fixtures/requests.sqlite and /dev/null differ diff --git a/tests/fixtures/sysprep-response.json b/tests/fixtures/sysprep-response.json new file mode 100644 index 00000000..c0652c1e --- /dev/null +++ b/tests/fixtures/sysprep-response.json @@ -0,0 +1,19 @@ +{ + "status": "success", + "message": "System preparation completed successfully", + "protein_path": "entities/proteins/db4aa32e2e8ffa976a60004a8361b86427a2e5653a6623bb60b7913445902549.pdb", + "ligand_path": "entities/ligands/4897c616dd1dfb06f08170b7f5ca67ce7f6779c2fd03970315c4387e80274225.sdf", + "output_files": [ + "function-runs/system-prep/84b0588224175424ba95c2ec3fb8a1f06cf76130faee26ed34aba770a3d5cad2/bsm_system.xml", + "function-runs/system-prep/84b0588224175424ba95c2ec3fb8a1f06cf76130faee26ed34aba770a3d5cad2/system.pdb", + "function-runs/system-prep/84b0588224175424ba95c2ec3fb8a1f06cf76130faee26ed34aba770a3d5cad2/solvation.xml" + ], + "function_key": "deeporigin.system-prep", + "function_version": "0.3.2", + "parameters": { + "add_H_atoms": false, + "protonate_protein": false, + "retain_waters": false, + "padding": 2 + } +} \ No newline at end of file diff --git a/tests/mock_server.py b/tests/mock_server.py index 888a4060..b9097005 100644 --- a/tests/mock_server.py +++ b/tests/mock_server.py @@ -6,10 +6,12 @@ from __future__ import annotations +from datetime import datetime, timezone import json from pathlib import Path import threading from typing import Any +import uuid from fastapi import FastAPI, Request from fastapi.responses import Response @@ -23,7 +25,7 @@ def __init__(self, port: int = 0): """Initialize the test server. Args: - port: Port to run the server on. If 0, uses an available port. + port: Port to run the server on. If 0, uses any available port. """ self.app = FastAPI() self.port = port @@ -33,6 +35,13 @@ def __init__(self, port: int = 0): self.host: str | None = None self._fixtures_dir = Path(__file__).parent / "fixtures" self._fixture_cache: dict[str, dict[str, Any]] = {} + # In-memory storage for executions + self._executions: dict[str, dict[str, Any]] = {} + self._execution_start_times: dict[str, datetime] = {} + # Tool-specific mock execution durations (in seconds) + self._mock_execution_durations: dict[str, float] = { + "deeporigin.abfe-end-to-end": 300.0, # 5 minutes default + } self._setup_routes() def _load_fixture(self, fixture_name: str) -> dict[str, Any]: @@ -40,6 +49,7 @@ def _load_fixture(self, fixture_name: str) -> dict[str, Any]: Args: fixture_name: Name of the fixture file (without .json extension). + Can include subdirectory paths, e.g., "abfe/execution-quoted". Returns: Dictionary containing the fixture data. @@ -60,6 +70,230 @@ def _load_fixture(self, fixture_name: str) -> dict[str, Any]: self._fixture_cache[fixture_name] = data return data + def _load_execution_fixture(self, execution_id: str) -> dict[str, Any]: + """Load an execution fixture by execution ID. + + Args: + execution_id: The execution ID to load. + + Returns: + Dictionary containing the execution fixture data. + + Raises: + FileNotFoundError: If the execution fixture doesn't exist. + """ + fixture_path = self._fixtures_dir / "executions" / f"{execution_id}.json" + if not fixture_path.exists(): + raise FileNotFoundError(f"Execution fixture not found: {fixture_path}") + + with open(fixture_path) as f: + return json.load(f) + + def _create_execution_dto( + self, + *, + tool_key: str, + tool_version: str, + org_key: str, + body: dict[str, Any], + ) -> dict[str, Any]: + """Create an execution DTO dynamically. + + Args: + tool_key: The tool key (e.g., "deeporigin.abfe-end-to-end"). + tool_version: The tool version. + org_key: The organization key. + body: The request body containing inputs, outputs, metadata, etc. + + Returns: + Dictionary containing the execution DTO. + """ + now = datetime.now(timezone.utc) + timestamp = now.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + + # Generate execution ID + execution_id = str(uuid.uuid4()) + + # Determine initial status based on approveAmount + approve_amount = body.get("approveAmount", 0) + if approve_amount is None: + approve_amount = 0 + + if approve_amount == 0: + status = "Quoted" + else: + # For approveAmount > 0, we'll handle later + raise NotImplementedError( + "approveAmount > 0 is not yet implemented in mock server" + ) + + # Build base execution DTO + execution: dict[str, Any] = { + "executionId": execution_id, + "createdAt": timestamp, + "updatedAt": timestamp, + "resourceId": self._generate_resource_id(), + "status": status, + "userInputs": body.get("inputs", {}), + "userOutputs": body.get("outputs", {}), + "metadata": body.get("metadata", {}), + "approveAmount": approve_amount, + "jobOutputs": None, + "resourcesUsed": None, + "resourcesRequested": None, + "progressReport": None, + "statusReason": None, + "name": None, + "orgKey": org_key, + "tool": {"key": tool_key, "version": tool_version}, + } + + # Load tool-specific fixtures using tool key in path + tool_fixture_dir = self._fixtures_dir / tool_key + if tool_fixture_dir.exists(): + # Load quotationResult fixture + quotation_result_path = tool_fixture_dir / "quotation-result.json" + if quotation_result_path.exists(): + try: + execution["quotationResult"] = self._load_fixture( + f"{tool_key}/quotation-result" + ) + except FileNotFoundError: + pass + + # Load billingTransaction fixture only if approveAmount > 0 + if approve_amount > 0: + billing_transaction_path = tool_fixture_dir / "billing-transaction.json" + if billing_transaction_path.exists(): + try: + execution["billingTransaction"] = self._load_fixture( + f"{tool_key}/billing-transaction" + ) + except FileNotFoundError: + pass + + # Load cluster fixture + cluster_path = tool_fixture_dir / "cluster.json" + if cluster_path.exists(): + try: + execution["cluster"] = self._load_fixture(f"{tool_key}/cluster") + except FileNotFoundError: + pass + + # Set startedAt/completedAt to None initially + execution["startedAt"] = None + execution["completedAt"] = None + + return execution + + def _generate_resource_id(self) -> str: + """Generate a resource ID. + + Returns: + A random resource ID string. + """ + import random + import string + + chars = string.ascii_lowercase + string.digits + return "".join(random.choice(chars) for _ in range(20)) + + def _load_progress_reports(self, tool_key: str) -> list[dict[str, Any] | None]: + """Load progress reports for a tool. + + Args: + tool_key: The tool key. + + Returns: + List of progress report objects. + """ + # Map tool keys to progress report fixture paths + # For now, ABFE uses abfe/progress-reports.json + # Could be extended to use {tool_key}/progress-reports.json in the future + if tool_key == "deeporigin.abfe-end-to-end": + fixture_path = self._fixtures_dir / "abfe" / "progress-reports.json" + else: + # Default: try tool-specific path + fixture_path = self._fixtures_dir / tool_key / "progress-reports.json" + + if not fixture_path.exists(): + return [] + + with open(fixture_path) as f: + return json.load(f) + + def _get_progress_report( + self, execution: dict[str, Any], tool_key: str + ) -> str | None: + """Get progress report for an execution based on elapsed time. + + Args: + execution: The execution object. + tool_key: The tool key. + + Returns: + JSON string of progress report, or None. + """ + status = execution.get("status") + execution_id = execution.get("executionId") + + # For terminal states + if status == "Succeeded": + # Return final progress report + progress_reports = self._load_progress_reports(tool_key) + if progress_reports: + final_report = progress_reports[-1] + return json.dumps(final_report) if final_report is not None else None + return None + + if status in ("Failed", "Cancelled"): + # Return empty JSON object + return json.dumps({}) + + if status != "Running": + # For other statuses (Quoted, etc.), no progress report + return None + + # For Running status, calculate progress based on elapsed time + if execution_id not in self._execution_start_times: + return None + + start_time = self._execution_start_times[execution_id] + now = datetime.now(timezone.utc) + elapsed_seconds = (now - start_time).total_seconds() + + # Get duration for this tool + duration = self._mock_execution_durations.get(tool_key, 300.0) + + # If elapsed time exceeds duration, transition to Succeeded + if elapsed_seconds >= duration: + execution["status"] = "Succeeded" + execution["completedAt"] = now.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + execution["updatedAt"] = now.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + # Return final progress report + progress_reports = self._load_progress_reports(tool_key) + if progress_reports: + final_report = progress_reports[-1] + return json.dumps(final_report) if final_report is not None else None + return None + + # Calculate progress ratio (0.0 to 1.0) + progress_ratio = min(elapsed_seconds / duration, 1.0) + + # Load progress reports + progress_reports = self._load_progress_reports(tool_key) + if not progress_reports: + return None + + # Calculate index based on progress ratio + max_index = len(progress_reports) - 1 + index = int(progress_ratio * max_index) + index = max(0, min(index, max_index)) # Clamp to valid range + + # Get progress report at calculated index + progress_report = progress_reports[index] + return json.dumps(progress_report) if progress_report is not None else None + def _get_molprops_fixture(self, smiles: str) -> dict[str, Any]: """Get molprops fixture data for a given SMILES string. @@ -227,6 +461,11 @@ async def run_function_version( return responses + # Handle system-prep function + if function_key == "deeporigin.system-prep": + # Return the sysprep response fixture + return self._load_fixture("sysprep-response") + # Default: return execution ID for other functions return {"executionId": f"exec-{function_key}-{version}-123"} @@ -360,6 +599,9 @@ def list_executions( execution["metadata"] = {"n_ligands": 5} executions.append(execution) + # Store execution in memory so it can be retrieved by ID + execution_id = execution["executionId"] + self._executions[execution_id] = execution return { "count": len(executions), @@ -369,25 +611,109 @@ def list_executions( @self.app.get("/tools/{org_key}/tools/executions/{execution_id}") def get_execution(org_key: str, execution_id: str) -> dict[str, Any]: """Get execution by ID.""" - execution_template = self._load_fixture("execution_example") - execution = execution_template.copy() - execution["executionId"] = execution_id + # Check in-memory storage + if execution_id not in self._executions: + from fastapi import HTTPException + + raise HTTPException( + status_code=404, detail=f"Execution {execution_id} not found" + ) + + execution = self._executions[execution_id].copy() + # Update timestamps if execution has been started + if execution_id in self._execution_start_times: + start_time = self._execution_start_times[execution_id] + execution["startedAt"] = ( + start_time.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + ) + now = datetime.now(timezone.utc) + execution["updatedAt"] = now.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + + # Get progress report based on execution status and elapsed time + tool_key = execution.get("tool", {}).get("key") + if tool_key: + progress_report = self._get_progress_report(execution, tool_key) + execution["progressReport"] = progress_report + + # Update execution in memory if status was changed (e.g., auto-completed) + self._executions[execution_id] = execution + return execution @self.app.patch("/tools/{org_key}/tools/executions/{execution_id}:cancel") - def cancel_execution(org_key: str, execution_id: str) -> dict[str, str]: + def cancel_execution(org_key: str, execution_id: str) -> dict[str, Any]: """Cancel an execution.""" - return {"status": "Cancelled"} + # Get execution from memory + if execution_id not in self._executions: + from fastapi import HTTPException + + raise HTTPException( + status_code=404, detail=f"Execution {execution_id} not found" + ) + + execution = self._executions[execution_id] + + # Update status to Cancelled + execution["status"] = "Cancelled" + + # Update updatedAt timestamp + now = datetime.now(timezone.utc) + execution["updatedAt"] = now.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + + # Update in memory storage + self._executions[execution_id] = execution + + return execution.copy() @self.app.patch("/tools/{org_key}/tools/executions/{execution_id}:confirm") - def confirm_execution(org_key: str, execution_id: str) -> dict[str, str]: + def confirm_execution(org_key: str, execution_id: str) -> dict[str, Any]: """Confirm an execution.""" - return {"status": "Confirmed"} + # Get execution from memory + if execution_id not in self._executions: + from fastapi import HTTPException + + raise HTTPException( + status_code=404, detail=f"Execution {execution_id} not found" + ) + + execution = self._executions[execution_id] + + # Update status to Running + execution["status"] = "Running" + + # Track start time + now = datetime.now(timezone.utc) + self._execution_start_times[execution_id] = now + execution["startedAt"] = now.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + + # Update updatedAt timestamp + execution["updatedAt"] = now.strftime("%Y-%m-%dT%H:%M:%S.%f")[:-3] + "Z" + + # Update in memory storage + self._executions[execution_id] = execution + + return execution.copy() @self.app.post("/tools/{org_key}/tools/{tool_key}/{tool_version}/executions") - def run_tool(org_key: str, tool_key: str, tool_version: str) -> dict[str, str]: + async def run_tool( + org_key: str, tool_key: str, tool_version: str, request: Request + ) -> dict[str, Any]: """Run a tool.""" - return {"executionId": f"exec-{tool_key}-{tool_version}-123"} + body = await request.json() + + # Create execution DTO dynamically + execution = self._create_execution_dto( + tool_key=tool_key, + tool_version=tool_version, + org_key=org_key, + body=body, + ) + + # Store execution in memory + execution_id = execution["executionId"] + self._executions[execution_id] = execution + + return execution @self.app.get("/health") def health() -> dict[str, str]: diff --git a/tests/test_functions.py b/tests/test_functions.py index b430f633..4fbee7b5 100644 --- a/tests/test_functions.py +++ b/tests/test_functions.py @@ -69,22 +69,14 @@ def test_docking(client, pytestconfig): # noqa: F811 assert isinstance(poses, LigandSet), "Expected protein.dock() to return a LigandSet" -def test_sysprep(client, pytestconfig): # noqa: F811 - """Test system preparation function. - - Note: This test is skipped when using --mock flag as the mock server - doesn't implement the sysprep endpoint yet. - """ - use_mock = pytestconfig.getoption("--mock", default=False) - if use_mock: - pytest.skip("Skipping sysprep test with --mock (not yet implemented)") - +def test_sysprep(client): # noqa: F811 + """Test system preparation function.""" from deeporigin.functions.sysprep import run_sysprep sim = Complex.from_dir(BRD_DATA_DIR, client=client) # this is chosen to be one where it takes >1 min - run_sysprep( + response = run_sysprep( protein=sim.protein, ligand=sim.ligands[3], add_H_atoms=True, @@ -92,6 +84,14 @@ def test_sysprep(client, pytestconfig): # noqa: F811 client=client, ) + # Verify response structure + assert isinstance(response, dict), "Expected a dictionary response" + assert "status" in response, "Expected 'status' in response" + assert response["status"] == "success", "Expected status to be 'success'" + assert "protein_path" in response, "Expected 'protein_path' in response" + assert "ligand_path" in response, "Expected 'ligand_path' in response" + assert "output_files" in response, "Expected 'output_files' in response" + # def test_loop_modelling(client): # noqa: F811 # protein = Protein.from_pdb_id("5QSP") diff --git a/tests/test_pocket.py b/tests/test_pocket.py index a3beaa00..a3d3627a 100644 --- a/tests/test_pocket.py +++ b/tests/test_pocket.py @@ -10,7 +10,7 @@ def test_pocket_from_ligand(): - protein = Protein.from_name("1EBY") + protein = Protein.from_pdb_id("1EBY") ligand = protein.extract_ligand() @@ -21,7 +21,7 @@ def test_pocket_from_ligand(): def test_pocket_get_center(): """Test getting the center of a pocket.""" - protein = Protein.from_name("1EBY") + protein = Protein.from_pdb_id("1EBY") ligand = protein.extract_ligand() pocket = Pocket.from_ligand(ligand) @@ -33,7 +33,7 @@ def test_pocket_get_center(): def test_pocket_update_coordinates(): """Test updating pocket coordinates.""" - protein = Protein.from_name("1EBY") + protein = Protein.from_pdb_id("1EBY") ligand = protein.extract_ligand() pocket = Pocket.from_ligand(ligand) diff --git a/tests/test_protein.py b/tests/test_protein.py index bdb59f94..53164537 100644 --- a/tests/test_protein.py +++ b/tests/test_protein.py @@ -15,7 +15,16 @@ def test_from_file(): ) -def test_from_name(): +def test_from_name(pytestconfig): + """Test creating a protein from a name. + + Note: This test is skipped when using --mock flag as it requires + a real network connection to the RCSB search API. + """ + use_mock = pytestconfig.getoption("--mock", default=False) + if use_mock: + pytest.skip("Skipping test_from_name with --mock (requires RCSB search API)") + protein = Protein.from_name("conotoxin") assert protein.pdb_id == "1FU3"