Source code for moldesign.compute.configuration

# Copyright 2016 Autodesk Inc.
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# See the License for the specific language governing permissions and
# limitations under the License.
import os
import sys
import yaml
import warnings

from pyccc import engines

from moldesign import utils
from . import compute

default_engine = None


RUNNING_ON_WORKER = (os.environ.get('IS_PYCCC_JOB', '0') == '1')

WARNING: Failed to connect to a computational engine - MDT won't be able to run anything outside of Python.

You can fix this either:
  1) interactively, in a notebook, by running `moldesign.configure()`, or,
  2) by modifying the configuration dictionary `moldesign.compute.config`, then
     running `moldesign.compute.reset_compute_engine()` to try again."""

# TODO: *write* configuration plus initial install default; sensible defaults

config = utils.DotDict()
""" dict: dictionary of parameters (read from user's moldesign.yml at startup)

This dictionary configures how MDT interacts with "computational engines" - the systems that run
jobs, usually using docker images.

    Values in this dictionary can be configured at runtime; however, after changing them,
    you should update the compute configuration by running

Configuration is specified using the following keys:

    engine_type (str): The computational job engine to use. Default: 'ccc'. Currently supported:
        'docker', 'ccc', or 'subprocess'
    default_repository (str): Repository to pull MDT's standard images from.
        default: ''
    default_python_image (str): Image to run python commands in
        (default: ``[VERSION]``, where
        [VERSION] is the version of MDT)
    default_version_tag (str): Default version tag for docker images
         (default: ``moldesign.__version__``)
    default_docker_machine (str): Name of the docker machine to connect to; if
        ``engine_type=='docker'``, EITHER this OR ``default_docker_url`` (but not both) must
        be set. (default: 'default')
    default_docker_url (str): URL for the docker daemon to run; if ``engine_type=='docker'``,
        EITHER this OR ``default_docker_machine`` (but not both) must be set.
        (default: ``unix://var/run/docker.sock``, the URL for a local docker instance)

MDT uses a non-standard docker tagging system to store its docker images. Generally,
a given image is pulled from a URL of the form:

For instance, the ambertools 0.6 image is stored in the default repository at:

""" str: name of environmental variable that stores path to moldesign.yml file.

If this variable is not set, ``$HOME/.moldesign/moldesign.yml`` will be used by default."""

DEFAULT_CONFIG_PATH = os.path.join(os.environ['HOME'], '.moldesign/moldesign.yml')
""" str: default search path for moldesign.yml."""

CONFIG_DEFAULTS = utils.DotDict(engine_type='ccc',

""" dict: default configuration to be written to moldesign.yml if it doesn't exist
for x in 'default_docker_machine'.split(): DEF_CONFIG.pop(x)

[docs]def registry_login(client, login): print 'Logging into docker registry @ %s ...' % login['registry'], sys.stdout.flush() try: client.login(**login) except Exception as exc: warnings.warn('Failed to connect to %s. ' % login['registry'] + 'Some functions may time out.') else: print 'done'
[docs]def write_config(path=None): if path is None: path = _get_config_path() if not os.path.exists(path) and path == DEFAULT_CONFIG_PATH: confdir = os.path.dirname(path) if not os.path.exists(confdir): os.mkdir(confdir) print 'Created moldesign configuration directory %s' % confdir with open(path, 'w') as f: yaml.dump(config, f) print 'Wrote moldesign configuration to %s' % path
[docs]def get_engine(): from moldesign import compute if compute.default_engine is None: try: reset_compute_engine() except: print COMPUTE_CONNECTION_WARNING raise return compute.default_engine
[docs]def init_config(): """Called at the end of package import to read initial configuration and setup cloud computing. """ config.update(CONFIG_DEFAULTS) path = _get_config_path() if os.path.exists(path): with open(path, 'r') as infile: print 'Reading configuration from %s' % path config.update(yaml.load(infile)) if config.default_python_image is None: config.default_python_image = compute.get_image_path('moldesign_complete')
def _get_config_path(): if ENVVAR in os.environ: path = os.environ[ENVVAR] else: path = DEFAULT_CONFIG_PATH return path
[docs]def reset_compute_engine(): """Read the configuration dict at ``moldesign.compute.config`` and set up compute engine Sets the module-level variable ``default_engine``. Returns: dict: copy of the config dictionary used to set the engine """ from moldesign import compute compute.default_engine = None if config.engine_type == 'docker-machine': with utils.textnotify('Connecting to docker-machine "%s"' % config.default_docker_machine): compute.default_engine = engines.DockerMachine(config.default_docker_machine) _connect_docker_registry() elif config.engine_type == 'docker': with utils.textnotify('Connecting to docker host at %s' % config.default_docker_host): compute.default_engine = engines.Docker(config.default_docker_host) _connect_docker_registry() elif config.engine_type == 'subprocess': compute.default_engine = engines.Subprocess() print """WARNING: running all computational jobs as subprocesses on this machine. This requires that you have all necessary software installed locally. To change the engine, call moldesign.configure() or modify moldesign.compute.config .""" elif config.engine_type in ('ccc', 'cloudcomputecannon'): with utils.textnotify('Connecting to CloudComputeCannon host at %s' % config.default_ccc_host): compute.default_engine = engines.CloudComputeCannon(config.default_ccc_host) compute.default_engine.test_connection() else: raise ValueError('Unrecognized engine %s' % config.engine_type)
def _connect_docker_registry(): from moldesign import compute if config.get('docker_registry_login', None): registry_login(compute.default_engine.client, config.docker_registry_login)