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36 Provide command line operation.
39 __all__ = ['commandline_operation']
46 from gmxapi import exceptions
47 from gmxapi import logger as root_logger
48 from gmxapi.datamodel import NDArray
49 from gmxapi.operation import OutputCollectionDescription
52 logger = root_logger.getChild('commandline')
53 logger.info('Importing {}'.format(__name__))
56 # Create an Operation that consumes a list and a boolean to produce a string and an integer.
58 # Wrap the defined function using a decorator that
59 # * strips the `output` parameter from the signature
60 # * provides `output` publishing proxy to the inner function and
61 # * produce a result with attributes for
62 # * file: mapping of output flags to output filenames
63 # * erroroutput: text results in case of error
64 # * returncode: integer return code of wrapped command
66 # Note that the existence of the 'file' output map is expressed here, but
67 # the keys of the map are not implicit or set by the wrapped function.
68 # For the map to be non-empty, it must be defined before the resulting helper
71 # TODO: Operation returns the output object when called with the shorter signature.
73 @gmx.function_wrapper(output={'erroroutput': str, 'returncode': int})
74 def cli(command: NDArray, shell: bool, output: OutputCollectionDescription, stdin: str = ''):
75 """Execute a command line program in a subprocess.
77 Configure an executable in a subprocess. Executes when run in an execution
78 Context, as part of a work graph or via gmx.run(). Runs in the current
81 Shell processing is not enabled, but can be considered for a future version.
82 This means that shell expansions such as environment variables, globbing (`*`),
83 and other special symbols (like `~` for home directory) are not available.
84 This allows a simpler and more robust implementation, as well as a better
85 ability to uniquely identify the effects of a command line operation. If you
86 think this disallows important use cases, please let us know.
89 command: a tuple (or list) to be the subprocess arguments, including `executable`
90 output: mapping of command line flags to output filename arguments
91 shell: unused (provides forward-compatibility)
92 stdin (str): String input to send to STDIN (terminal input) of the executable.
94 Multi-line text sent to *stdin* should be joined into a single string
95 (e.g. ``'\n'.join(list_of_strings) + '\n'``).
96 If multiple strings are provided to *stdin*, gmxapi will assume an ensemble,
97 and will run one operation for each provided string.
99 Only string input (:py:func:str) to *stdin* is currently supported.
100 If you have a use case that requires streaming input or binary input,
101 please open an issue or contact the author(s).
103 Arguments are iteratively added to the command line with standard Python
104 iteration, so you should use a tuple or list even if you have only one parameter.
105 I.e. If you provide a string with `arguments="asdf"` then it will be passed as
106 `... "a" "s" "d" "f"`. To pass a single string argument, `arguments=("asdf")`
107 or `arguments=["asdf"]`.
109 `input` and `output` should be a dictionary with string keys, where the keys
110 name command line "flags" or options.
113 Execute a command named `exe` that takes a flagged option for file name
114 (stored in a local Python variable `my_filename`) and an `origin` flag
115 that uses the next three arguments to define a vector.
117 >>> my_filename = "somefilename"
118 >>> result = cli(('exe', '--origin', 1.0, 2.0, 3.0, '-f', my_filename), shell=False)
119 >>> assert hasattr(result, 'file')
120 >>> assert hasattr(result, 'erroroutput')
121 >>> assert hasattr(result, 'returncode')
124 A data structure with attributes for each of the results `file`, `erroroutput`, and `returncode`
126 Result object attributes:
127 * `file`: the mapping of CLI flags to filename strings resulting from the `output` kwarg
128 * `erroroutput`: A string of error output (if any) if the process failed.
129 * `returncode`: return code of the subprocess.
132 # Note: we could make provisions for stdio filehandles in a future version. E.g.
133 # * STDOUT is available if a consuming operation is bound to `output.stdout`.
134 # * STDERR is available if a consuming operation is bound to `output.stderr`.
135 # * Otherwise, STDOUT and/or STDERR is(are) closed when command is called.
137 # In the operation implementation, we expect the `shell` parameter to be intercepted by the
138 # wrapper and set to False.
140 raise exceptions.UsageError("Operation does not support shell processing.")
145 if isinstance(command, (str, bytes)):
147 command = list([arg for arg in command])
149 executable = shutil.which(command[0])
150 if executable is None:
151 raise exceptions.ValueError('"{}" is not found or not executable.'.format(command[0]))
152 command[0] = executable
154 # TODO: (FR9) Can OS input/output filehandles be a responsibility of
155 # the code providing 'resources'?
158 logger.debug('executing subprocess')
160 completed_process = subprocess.run(command,
164 stdout=subprocess.PIPE,
165 stderr=subprocess.STDOUT,
167 universal_newlines=True
169 returncode = completed_process.returncode
170 # TODO: Resource management code should manage a safe data object for `output`.
171 for line in completed_process.stdout.split('\n'):
173 except subprocess.CalledProcessError as e:
174 logger.info("commandline operation had non-zero return status when calling {}".format(e.cmd))
175 erroroutput = e.output
176 returncode = e.returncode
178 output.erroroutput = erroroutput
179 output.returncode = returncode
182 # TODO: (FR4) Make this a formal operation to properly handle gmxapi data dependencies.
183 # The consumer of this operation has an NDArray input. filemap may contain gmxapi data flow
184 # aspects that we want the framework to handle for us.
185 def filemap_to_flag_list(filemap: dict = None):
186 """Convert a map of command line flags and filenames to a list of command line arguments.
188 Used to map inputs and outputs of command line tools to and from gmxapi data handles.
189 User provides mappings of flags and filenames so that gmxapi can construct an
190 executable command line.
192 Primary use case is implicit. commandline_operation() instantiates this operation based on
193 user input, and sends the output to cli()
196 filemap: key-value map of command line flags and filename arguments
199 list of strings and/or gmxapi data references
202 if filemap is not None:
203 for key, value in filemap.items():
204 # Note that the value may be a string, a list, an ndarray, or a future
205 if not isinstance(value, (list, tuple, NDArray)):
206 if hasattr(value, 'result') and value.dtype == NDArray:
208 elif hasattr(value, 'result') and value.dtype != NDArray:
209 # TODO: Fix this ugly hack when we have proper Future slicing and can make NDArray futures.
210 result_function = value.result
211 value.result = lambda function=result_function: [function()]
214 result = gmx.join_arrays(front=result, back=gmx.join_arrays(front=[key], back=value))
218 # TODO: (FR4) Use generating function or decorator that can validate kwargs?
219 # TODO: (FR4) Outputs need to be fully formed and typed in the object returned
220 # from the helper (decorated function).
221 def commandline_operation(executable=None,
223 input_files: dict = None,
224 output_files: dict = None,
227 """Helper function to define a new operation that executes a subprocess in gmxapi data flow.
229 Define a new Operation for a particular executable and input/output parameter set.
230 Generate a chain of operations to process the named key word arguments and handle
231 input/output data dependencies.
234 executable: name of an executable on the path
235 arguments: list of positional arguments to insert at ``argv[1]``
236 input_files: mapping of command-line flags to input file names
237 output_files: mapping of command-line flags to output file names
238 stdin (str): String input to send to STDIN (terminal input) of the executable (optional).
240 Multi-line text sent to *stdin* should be joined into a single string.
243 commandline_operation(..., stdin='\\n'.join(list_of_strings) + '\\n')
245 If multiple strings are provided to *stdin*, gmxapi will assume an ensemble,
246 and will run one operation for each provided string.
248 Only string input (:py:func:`str`) to *stdin* is currently supported.
249 If you have a use case that requires streaming input or binary input,
250 please open an issue or contact the author(s).
253 The output node of the resulting operation handle contains
255 * ``file``: the mapping of CLI flags to filename strings resulting from the ``output_files`` kwarg
256 * ``erroroutput``: A string of error output (if any) if the process failed.
257 * ``returncode``: return code of the subprocess.
261 # Implementation details: When used in a script, this function returns an
262 # instance of an operation. However, because of the dynamic specification of
263 # inputs and outputs, each invocation may have the overhead of defining new
264 # types to express the data flow topology, regardless of the executable.
265 # If this overhead is problematic, consider exposing the intermediate step
266 # at which the Operation is fully specified to facilitate reuse.
269 # 1. Define a new operation with outputs from `cli()` plus `file` from `output_files`
271 # output_files is essentially passed through, but we need assurance that results
272 # will not be published until the rest of the operation has run (i.e. the cli() executable.)
274 # Warning: decorating a local function like this is counter to the notion of Operations
275 # as portable (importable, serializable/deserializable). The big picture here needs
276 # some more consideration.
277 # TODO: (NOW) Distinguish portable Operations from relocatable Futures.
278 # There is nothing antithetical about objects implementing gmxapi data interfaces
279 # that are only resolvable by a certain Context as long as that Context can convey
280 # the results to another Context upon request. Re-instantiating Operations is
281 # only one way of relocating Futures. In this case, though, the dynamic creation of
282 # merged_ops doesn't seem right, and commandline_operation should probably be
283 # a proper Operation.
285 # TODO: (FR4+) Characterize the `file` dictionary key type:
286 # explicitly sequences rather than maybe-string/maybe-sequence-of-strings
287 @gmx.function_wrapper(output={'erroroutput': str, 'returncode': int, 'file': dict})
288 def merged_ops(erroroutput: str = None, returncode: int = None, file: dict = None,
289 output: OutputCollectionDescription = None):
290 assert erroroutput is not None
291 assert returncode is not None
292 assert file is not None
293 assert output is not None
294 output.returncode = returncode
295 output.erroroutput = erroroutput
302 # 2. Prepare data flow.
304 if input_files is None:
306 if output_files is None:
308 if isinstance(arguments, (str, bytes)):
309 arguments = [arguments]
310 command = gmx.concatenate_lists([[executable],
312 filemap_to_flag_list(input_files),
313 filemap_to_flag_list(output_files)])
314 shell = gmx.make_constant(False)
315 cli_args = {'command': command,
317 cli_args.update(**kwargs)
318 if stdin is not None:
319 cli_args['stdin'] = str(stdin)
322 # 3. Merge operations
324 # Note: Without a `label` argument, repeated calls to cli(**cli_args) should
325 # produce references to the same unique resource. Creating this handle
326 # separately should not be necessary, but we've got a way to go until we have the
327 # fingerprinting and Context resource management we need for that.
328 # TODO: ``label`` kwarg
329 # TODO: input fingerprinting
330 cli_result = cli(**cli_args)
331 merged_result = merged_ops(erroroutput=cli_result.output.erroroutput,
332 returncode=cli_result.output.returncode,
336 # Return an object with an OutputCollection granting access to outputs of
337 # cli() and of output_files (as "file")