qmworks.plams.core.results.Results Class Reference

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Public Member Functions
def	__init__ (self, job)
def	refresh (self)
def	collect (self)
def	wait (self)
def	grep_file (self, filename, pattern='', options='')
def	awk_file (self, filename, script='', progfile=None, kwargs)
def	grep_output (self, pattern='', options='')
def	awk_output (self, script='', progfile=None, kwargs)
def	rename (self, old, new)
def	__getitem__ (self, name)

Public Attributes
	job
	files
	finished
	done

Detailed Description

General concrete class for job results.

``job`` attribute stores a reference to associated job. ``files`` attribute is a list with contents of the job folder. ``_rename_map`` is a class attribute with the dictionary storing the default renaming scheme.

Bracket notation (``myresults[filename]`` can be used to obtain full absolute paths to files in the job folder.

Instance methods are automatically wrapped with access guardian which ensures thread safety (see :ref:`parallel`).

Member Function Documentation

__getitem__()

def qmworks.plams.core.results.Results.__getitem__	(		self,
			name
	)

Magic method to enable bracket notation. Elements from ``files`` can be used to get absolute paths.

awk_file()

def qmworks.plams.core.results.Results.awk_file	(		self,
			filename,
			script = '',
			progfile = None,
			kwargs
	)

awk_file(filename, script='', progfile=None, **kwargs)
Execute an AWK script on a file given by *filename*.

The AWK script can be supplied in two ways: either by directly passing the contents of the script (should be a single string) as a *script* argument, or by providing the path (absolute or relative to the file pointed by *filename*) to some external file containing the actual AWK script using *progfile* argument. If *progfile* is not ``None``, the *script* argument is ignored.

Other keyword arguments (*\*\*kwargs*) can be used to pass additional variables to AWK (see ``-v`` flag in AWK manual)

Returned value is a list of lines (strings). See ``man awk`` for details.

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awk_output()

def qmworks.plams.core.results.Results.awk_output	(		self,
			script = '',
			progfile = None,
			kwargs
	)

awk_output(script='', progfile=None, **kwargs)
Shortcut for :meth:`~Results.awk_file` on the output file.

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collect()

def qmworks.plams.core.results.Results.collect

(

self

)

Collect the files present in the job folder after execution of the job is finished. This method is simply :meth:`~Results.refresh` plus rename according to ``_rename_map``.

If you wish to override this function, you have to call the parent version at the beginning.

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grep_file()

def qmworks.plams.core.results.Results.grep_file	(		self,
			filename,
			pattern = '',
			options = ''
	)

grep_file(filename, pattern='', options='')
Execute ``grep`` on a file given by *filename* and search for *pattern*.

Additional ``grep`` flags can be passed with *options*, which should be a single string containing all flags, space separated.

Returned value is a list of lines (strings). See ``man grep`` for details.

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grep_output()

def qmworks.plams.core.results.Results.grep_output	(		self,
			pattern = '',
			options = ''
	)

grep_output(pattern='', options='')
Shortcut for :meth:`~Results.grep_file` on the output file.

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refresh()

def qmworks.plams.core.results.Results.refresh

(

self

)

Refresh the contents of ``files`` list. Traverse the job folder (and all its subfolders) and collect relative paths to all files found there, except files with ``.dill`` extension.

This is a cheap and fast method that should be used every time there is some risk that contents of the job folder changed and ``files`` list is no longer up-to-date. For proper working of various PLAMS elements it is crucial that ``files`` always contains up-to-date information about contents of job folder.

All functions and methods defined in PLAMS that could change the state of job folder take care about refreshing ``files``, so there is no need to manually call :meth:`~Results.refresh` after, for example, :meth:`~Results.rename`. If you are implementing new method of that kind, don't forget about refreshing.

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rename()

def qmworks.plams.core.results.Results.rename	(		self,
			old,
			new
	)

rename(old, new)
Rename a file from ``files``. In both *old* and *new* shortcut ``$JN`` can be used.

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wait()

def qmworks.plams.core.results.Results.wait

(

self

)

wait()
Wait for associated job to finish.

.. technical::

    This is **not** an abstract method. It does exactly what it should: nothing. All the work is done by :func:`_restrict` decorator that is wrapped around it.

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The documentation for this class was generated from the following file:

• /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/plams/core/results.py