qmlearn.io package

Submodules

qmlearn.io.core module

class qmlearn.io.core.DB(filename, mode='a', **kwargs)[source]

Bases: object

Attributes

group
names

Methods

create_group
get_group

create_group(name, fh=None)[source]

get_group(name, fh=None)[source]

property group

property names

qmlearn.io.hdf5 module

class qmlearn.io.hdf5.DBHDF5(filename, mode='a', qmmol=None)[source]

Bases: object

Attributes

group
names
qmmol

Methods

get_names([name])

Note :

close
get_all_names
read_images
read_properties
read_qmmol
write_images
write_properties
write_qmmol

close()[source]

get_all_names(fh=None, attr=None)[source]

get_names(name='*')[source]

Note :: Only support ‘*’, ‘?’, ‘[seq]’ and ‘[!seq]’ with fnmatch

property group

property names

property qmmol

read_images(name=None, **kwargs)[source]

read_properties(name, **kwargs)[source]

read_qmmol(name, **kwargs)[source]

write_images(images=None, prefix='train', name=None, **kwargs)[source]

write_properties(properties=None, prefix='train', name=None, **kwargs)[source]

write_qmmol(qmmol=None, name=None, **kwargs)[source]

qmlearn.io.model module

qmlearn.io.model.db2qmmodel(filename, names='*', mmodels=None)[source]

Module contents

qmlearn.io.read_images(traj, format=None, nsteps=None)[source]