schrodinger.application.matsci.qeschema.qeschema.utils module

schrodinger.application.matsci.qeschema.qeschema.utils.set_logger(loglevel=1, logfile=None)

Setup a basic logger with an handler and a formatter, using a corresponding numerical range [0..4], where a higher value means a more verbose logging. The loglevel value is mapped to correspondent logging module’s value:

LOG_CRIT=0 (syslog.h value is 2) ==> logging.CRITICAL LOG_ERR=1 (syslog.h value is 3) ==> logging.ERROR LOG_WARNING=2 (syslog.h value is 4) ==> logging.WARNING LOG_INFO=3 (syslog.h value is 6) ==> logging.INFO LOG_DEBUG=4 (syslog.h value is 7) ==> logging.DEBUG

If a logfile name is passed then writes logs to file, instead of send logs to the standard output.

Parameters

• loglevel – Simplified POSIX’s syslog like logging level index

• logfile – Logfile name for non-scripts runs

schrodinger.application.matsci.qeschema.qeschema.utils.etree_iter_path(elem, tag=None, path='.')

Iterate an ElementTree structure giving back couples with an element and its path.

Parameters

• elem – root of the ElementTree

• tag – Optional tag matching argument.

• path – Argument element path

schrodinger.application.matsci.qeschema.qeschema.utils.to_fortran(value)

Translate a Python value to the equivalent literal representation for Fortran input. Leading and trailing spaces characters are removed from strings.

class schrodinger.application.matsci.qeschema.qeschema.utils.BiunivocalMap(*args, **kwargs)

Bases: collections.abc.MutableMapping

A dictionary that implements a bijective correspondence, namely with constraints of uniqueness both on keys and on values. Both keys and values must be hashable.

__init__(*args, **kwargs)

__len__()

__contains__(key)

copy()

inverse()

Returns a copy of the inverse dictionary.

getkey(value, default=None)

If value is in dictionary’s values, returns the key correspondent to the value, else returns the default argument.

clear() → None.  Remove all items from D.

get(k[, d]) → D[k] if k in D, else d.  d defaults to None.

items() → a set-like object providing a view on D’s items

keys() → a set-like object providing a view on D’s keys

pop(k[, d]) → v, remove specified key and return the corresponding value.

If key is not found, d is returned if given, otherwise KeyError is raised.

popitem() → (k, v), remove and return some (key, value) pair

as a 2-tuple; but raise KeyError if D is empty.

setdefault(k[, d]) → D.get(k,d), also set D[k]=d if k not in D

update([E, ]**F) → None.  Update D from mapping/iterable E and F.

If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v

values() → an object providing a view on D’s values