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import asyncio
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import atexit
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import os
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import shutil
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import signal
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import subprocess
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import sys
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import tempfile
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import time
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import uuid
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from concurrent.futures import ProcessPoolExecutor, ThreadPoolExecutor
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from typing import Optional, Union
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from tornado.ioloop import IOLoop
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from .interface import FractalClient
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from .postgres_harness import TemporaryPostgres
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from .server import FractalServer
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from .storage_sockets import storage_socket_factory
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from .port_util import find_port, is_port_open
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def _background_process(args, **kwargs):
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if sys.platform.startswith("win"):
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# Allow using CTRL_C_EVENT / CTRL_BREAK_EVENT
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kwargs["creationflags"] = subprocess.CREATE_NEW_PROCESS_GROUP
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kwargs["stdout"] = subprocess.PIPE
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kwargs["stderr"] = subprocess.PIPE
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proc = subprocess.Popen(args, **kwargs)
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return proc
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def _terminate_process(proc, timeout: int = 5):
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"""
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SIGKILL the process, no shutdown
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"""
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if proc.poll() is None:
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proc.send_signal(signal.SIGKILL)
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start = time.time()
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while (proc.poll() is None) and (time.time() < (start + timeout)):
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time.sleep(0.02)
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if proc.poll() is None:
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raise AssertionError(f"Could not kill process {proc.pid}!")
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class FractalSnowflake(FractalServer):
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def __init__(
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self,
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max_workers: Optional[int] = 2,
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storage_uri: Optional[str] = None,
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storage_project_name: str = "temporary_snowflake",
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max_active_services: int = 20,
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logging: Union[bool, str] = False,
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start_server: bool = True,
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reset_database: bool = False,
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):
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"""A temporary FractalServer that can be used to run complex workflows or try new computations.
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! Warning ! All data is lost when the server is shutdown.
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Parameters
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----------
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max_workers : Optional[int], optional
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The maximum number of ProcessPoolExecutor to spin up.
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storage_uri : Optional[str], optional
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A database URI to connect to, otherwise builds a default instance in a
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temporary directory
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storage_project_name : str, optional
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The database name
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max_active_services : int, optional
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The maximum number of active services
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logging : Union[bool, str], optional
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If True, prints logging information to stdout. If False, hides all logging output. If a filename string is provided the logging will be
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written to this file.
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start_server : bool, optional
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Starts the background asyncio loop or not.
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reset_database : bool, optional
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Resets the database or not if a storage_uri is provided
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"""
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# Startup a MongoDB in background thread and in custom folder.
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if storage_uri is None:
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self._storage = TemporaryPostgres(database_name=storage_project_name)
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self._storage_uri = self._storage.database_uri(safe=False, database="")
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else:
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self._storage = None
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self._storage_uri = storage_uri
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if reset_database:
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socket = storage_socket_factory(
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self._storage_uri, project_name=storage_project_name, skip_version_check=True
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)
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socket._clear_db(socket._project_name)
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del socket
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# Boot workers if needed
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self.queue_socket = None
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if max_workers:
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self.queue_socket = ProcessPoolExecutor(max_workers=max_workers)
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# Add the loop to a background thread and init the server
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self.aioloop = asyncio.new_event_loop()
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asyncio.set_event_loop(self.aioloop)
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IOLoop.clear_instance()
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IOLoop.clear_current()
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loop = IOLoop()
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self.loop = loop
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self.loop_thread = ThreadPoolExecutor(max_workers=2)
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if logging is False:
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self.logfile = tempfile.NamedTemporaryFile()
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log_prefix = self.logfile.name
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elif logging is True:
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self.logfile = None
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log_prefix = None
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elif isinstance(logging, str):
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self.logfile = logging
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log_prefix = self.logfile
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else:
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raise KeyError(f"Logfile type not recognized {type(logging)}.")
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self._view_tempdir = tempfile.TemporaryDirectory()
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super().__init__(
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name="QCFractal Snowflake Instance",
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port=find_port(),
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loop=self.loop,
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storage_uri=self._storage_uri,
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storage_project_name=storage_project_name,
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ssl_options=False,
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max_active_services=max_active_services,
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queue_socket=self.queue_socket,
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logfile_prefix=log_prefix,
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service_frequency=2,
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query_limit=int(1.0e6),
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view_enabled=True,
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view_path=self._view_tempdir.name,
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)
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if self._storage:
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self.logger.warning(
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"Warning! This is a temporary instance, data will be lost upon shutdown. "
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"For information about how to set up a permanent QCFractal instance, see "
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"http://docs.qcarchive.molssi.org/projects/qcfractal/en/latest/setup_quickstart.html"
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)
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if start_server:
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self.start(start_loop=False)
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self.loop_future = self.loop_thread.submit(self.loop.start)
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self._active = True
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# We need to call before threadings cleanup
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atexit.register(self.stop)
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def __del__(self):
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"""
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Cleans up the Snowflake instance on delete.
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"""
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self.stop()
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def __enter__(self):
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return self
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def __exit__(self, exc_type, exc_val, exc_tb):
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self.stop()
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return False
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def stop(self) -> None:
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"""
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Shuts down the Snowflake instance. This instance is not recoverable after a stop call.
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"""
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if not self._active:
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return
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super().stop(stop_loop=False)
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self.loop.add_callback(self.loop.stop)
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self.loop_future.result()
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self.loop_thread.shutdown()
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if self._storage is not None:
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self._storage.stop()
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self._storage = None
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if self.queue_socket is not None:
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self.queue_socket.shutdown(wait=False)
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self.queue_socket = None
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# Closed down
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self._active = False
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atexit.unregister(self.stop)
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def client(self):
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"""
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Builds a client from this server.
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"""
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207
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1
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return FractalClient(self)
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class FractalSnowflakeHandler:
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def __init__(self, ncores: int = 2):
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# Set variables
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self._running = False
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self._qcfractal_proc = None
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self._storage = TemporaryPostgres()
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self._storage_uri = self._storage.database_uri(safe=False)
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self._qcfdir = None
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self._dbname = None
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self._server_port = find_port()
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self._address = f"https://localhost:{self._server_port}"
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self._ncores = ncores
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# Set items for the Client
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self.client_verify = False
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self.start()
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# We need to call before threadings cleanup
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atexit.register(self.stop)
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232
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### Dunder functions
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234
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def __repr__(self) -> str:
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235
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236
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return f"FractalSnowflakeHandler(name='{self._dbname}' uri='{self._address}')"
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237
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238
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def _repr_html_(self) -> str:
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return f"""
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<h3>FractalSnowflakeHandler</h3>
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<ul>
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<li><b>Server: </b>{self._dbname}</li>
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<li><b>Address: </b>{self._address}</li>
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</ul>
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"""
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248
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def __del__(self) -> None:
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"""
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Cleans up the Snowflake instance on delete.
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"""
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self.stop()
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atexit.unregister(self.stop)
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256
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def __enter__(self) -> "FractalSnowflakeHandler":
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self.start()
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return self
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260
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def __exit__(self, exc_type, exc_val, exc_tb) -> bool:
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self.stop()
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262
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263
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### Utility funcitons
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264
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265
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@property
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266
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def logfilename(self) -> str:
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267
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return os.path.join(self._qcfdir.name, self._dbname)
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268
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269
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8
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def get_address(self, endpoint: Optional[str] = None) -> str:
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270
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"""Obtains the full URI for a given function on the FractalServer.
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271
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272
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Parameters
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273
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----------
|
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274
|
|
endpoint : Optional[str], optional
|
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275
|
|
Specifies a endpoint to provide the URI for. If None returns the server address.
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276
|
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277
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|
Returns
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278
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-------
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279
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str
|
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280
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The endpoint URI
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281
|
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282
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"""
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283
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284
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8
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if endpoint:
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285
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0
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return self._address + endpoint
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286
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else:
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287
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8
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return self._address
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288
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|
289
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8
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def start(self, timeout: int = 5) -> None:
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290
|
|
"""
|
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291
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|
Stop the current FractalSnowflake instance and destroys all data.
|
|
292
|
|
"""
|
|
293
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8
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if self._running:
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294
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8
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return
|
|
295
|
|
|
|
296
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8
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if self._storage is None:
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|
297
|
0
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raise ValueError("This object has been stopped. Please build a new object to continue.")
|
|
298
|
|
|
|
299
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8
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if shutil.which("qcfractal-server") is None:
|
|
300
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0
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raise ValueError(
|
|
301
|
|
"qcfractal-server is not installed. This is likely a development environment, please `pip install -e` from the development folder."
|
|
302
|
|
)
|
|
303
|
|
|
|
304
|
|
# Generate a new database name and temporary directory
|
|
305
|
8
|
self._qcfdir = tempfile.TemporaryDirectory()
|
|
306
|
8
|
self._dbname = "db_" + str(uuid.uuid4()).replace("-", "_")
|
|
307
|
|
|
|
308
|
|
# Init
|
|
309
|
8
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proc = subprocess.run(
|
|
310
|
|
[
|
|
311
|
|
shutil.which("qcfractal-server"),
|
|
312
|
|
"init",
|
|
313
|
|
f"--base-folder={self._qcfdir.name}",
|
|
314
|
|
f"--port={self._server_port}",
|
|
315
|
|
"--db-own=False",
|
|
316
|
|
f"--db-database-name={self._dbname}",
|
|
317
|
|
f"--db-port={self._storage.config.database.port}",
|
|
318
|
|
"--query-limit=100000",
|
|
319
|
|
"--service-frequency=2",
|
|
320
|
|
],
|
|
321
|
|
stdout=subprocess.PIPE,
|
|
322
|
|
stderr=subprocess.PIPE,
|
|
323
|
|
)
|
|
324
|
8
|
stdout = proc.stdout.decode()
|
|
325
|
8
|
if "Success!" not in stdout:
|
|
326
|
0
|
raise ValueError(
|
|
327
|
|
f"Could not initialize temporary server.\n\nStdout:\n{stdout}\n\nStderr:\n{proc.stderr.decode()}"
|
|
328
|
|
)
|
|
329
|
|
|
|
330
|
8
|
self._qcfractal_proc = _background_process(
|
|
331
|
|
[
|
|
332
|
|
shutil.which("qcfractal-server"),
|
|
333
|
|
"start",
|
|
334
|
|
f"--logfile={self._dbname}",
|
|
335
|
|
f"--base-folder={self._qcfdir.name}",
|
|
336
|
|
f"--server-name={self._dbname}",
|
|
337
|
|
f"--port={self._server_port}",
|
|
338
|
|
f"--local-manager={self._ncores}",
|
|
339
|
|
f"--server-name=FractalSnowFlake_{self._dbname[:8]}",
|
|
340
|
|
],
|
|
341
|
|
cwd=self._qcfdir.name,
|
|
342
|
|
) # yapf: disable
|
|
343
|
|
|
|
344
|
8
|
for x in range(timeout * 10):
|
|
345
|
|
|
|
346
|
8
|
try:
|
|
347
|
|
# Client will attempt to connect to the server
|
|
348
|
8
|
FractalClient(self)
|
|
349
|
8
|
break
|
|
350
|
8
|
except ConnectionRefusedError:
|
|
351
|
8
|
pass
|
|
352
|
|
|
|
353
|
8
|
time.sleep(0.1)
|
|
354
|
|
else:
|
|
355
|
0
|
self._running = True
|
|
356
|
0
|
self.stop()
|
|
357
|
0
|
out, err = self._qcfractal_proc.communicate()
|
|
358
|
0
|
raise ConnectionRefusedError(
|
|
359
|
|
"Snowflake instance did not boot properly, try increasing the timeout.\n\n"
|
|
360
|
|
f"stdout:\n{out.decode()}\n\n",
|
|
361
|
|
f"stderr:\n{err.decode()}",
|
|
362
|
|
)
|
|
363
|
|
|
|
364
|
8
|
self._running = True
|
|
365
|
|
|
|
366
|
8
|
def stop(self, keep_storage: bool = False) -> None:
|
|
367
|
|
"""
|
|
368
|
|
Stop the current FractalSnowflake instance and destroys all data.
|
|
369
|
|
|
|
370
|
|
Parameters
|
|
371
|
|
----------
|
|
372
|
|
keep_storage : bool, optional
|
|
373
|
|
Does not delete the storage object if True.
|
|
374
|
|
"""
|
|
375
|
8
|
if self._running is False:
|
|
376
|
0
|
return
|
|
377
|
|
|
|
378
|
8
|
if (self._storage is not None) and (keep_storage is False):
|
|
379
|
8
|
self._storage.stop()
|
|
380
|
8
|
self._storage = None
|
|
381
|
|
|
|
382
|
8
|
_terminate_process(self._qcfractal_proc, timeout=1)
|
|
383
|
8
|
self._running = False
|
|
384
|
|
|
|
385
|
8
|
def restart(self, timeout: int = 5) -> None:
|
|
386
|
|
"""
|
|
387
|
|
Restarts the current FractalSnowflake instances and destroys all data in the process.
|
|
388
|
|
"""
|
|
389
|
8
|
self.stop(keep_storage=True)
|
|
390
|
|
|
|
391
|
|
# Make sure we really shut down
|
|
392
|
8
|
for x in range(timeout * 10):
|
|
393
|
8
|
if is_port_open("localhost", self._server_port):
|
|
394
|
0
|
time.sleep(0.1)
|
|
395
|
|
else:
|
|
396
|
8
|
break
|
|
397
|
|
else:
|
|
398
|
0
|
raise ConnectionRefusedError(
|
|
399
|
|
f"Could not start. The current port {self._server_port} is being used by another process. Please construct a new FractalSnowflakeHandler, this error is likely encountered due a bad shutdown of a previous instance."
|
|
400
|
|
)
|
|
401
|
8
|
self.start()
|
|
402
|
|
|
|
403
|
8
|
def show_log(self, nlines: int = 20, clean: bool = True, show: bool = True):
|
|
404
|
|
"""Displays the FractalSnowflakes log data.
|
|
405
|
|
|
|
406
|
|
Parameters
|
|
407
|
|
----------
|
|
408
|
|
nlines : int, optional
|
|
409
|
|
The the last n lines of the log.
|
|
410
|
|
clean : bool, optional
|
|
411
|
|
If True, cleans the log of manager operations where nothing happens.
|
|
412
|
|
show : bool, optional
|
|
413
|
|
If True prints to the log, otherwise returns the result text.
|
|
414
|
|
|
|
415
|
|
Returns
|
|
416
|
|
-------
|
|
417
|
|
TYPE
|
|
418
|
|
Description
|
|
419
|
|
"""
|
|
420
|
|
|
|
421
|
8
|
with open(self.logfilename, "r") as handle:
|
|
422
|
8
|
log = handle.read().splitlines()
|
|
423
|
|
|
|
424
|
8
|
_skiplines = [
|
|
425
|
|
"Pushed 0 complete tasks to the server",
|
|
426
|
|
"QueueManager: Served 0 tasks",
|
|
427
|
|
"Acquired 0 new tasks.",
|
|
428
|
|
"Heartbeat was successful.",
|
|
429
|
|
"QueueManager: Heartbeat of manager",
|
|
430
|
|
"GET /queue_manager",
|
|
431
|
|
"PUT /queue_manager",
|
|
432
|
|
"200 GET",
|
|
433
|
|
"200 PUT",
|
|
434
|
|
"200 POST",
|
|
435
|
|
"200 UPDATE",
|
|
436
|
|
] # yapf: disable
|
|
437
|
|
|
|
438
|
8
|
ret = []
|
|
439
|
8
|
if clean:
|
|
440
|
8
|
for line in log:
|
|
441
|
8
|
skip = False
|
|
442
|
8
|
for skips in _skiplines:
|
|
443
|
8
|
if skips in line:
|
|
444
|
8
|
skip = True
|
|
445
|
8
|
break
|
|
446
|
|
|
|
447
|
8
|
if skip:
|
|
448
|
8
|
continue
|
|
449
|
|
else:
|
|
450
|
8
|
ret.append(line)
|
|
451
|
|
else:
|
|
452
|
0
|
ret = log
|
|
453
|
|
|
|
454
|
8
|
ret = "\n".join(ret[-nlines:])
|
|
455
|
|
|
|
456
|
8
|
if show:
|
|
457
|
0
|
print(ret)
|
|
458
|
|
else:
|
|
459
|
8
|
return ret
|
|
460
|
|
|
|
461
|
8
|
def client(self) -> "FractalClient":
|
|
462
|
|
"""
|
|
463
|
|
Builds a client from this server.
|
|
464
|
|
|
|
465
|
|
Returns
|
|
466
|
|
-------
|
|
467
|
|
FractalClient
|
|
468
|
|
An active client connected to the server.
|
|
469
|
|
"""
|
|
470
|
|
|
|
471
|
8
|
return FractalClient(self)
|
bennybp