ai2_kit.main module#

class ai2_kit.main.AlgorithmGroup[source]#

Bases: object

Algorithms for specific domains.

aosa()[source]#: Amorphous oxides structure analysis toolkit.

proton_transfer()[source]#: Proton transfer analysis toolkit.

reweighting()[source]#: Reweightning toolkit

class ai2_kit.main.FeatureGroup[source]#

Bases: object

Featuring tools for specific domains.

property cat#: Shortcut for catalyst.

property catalysis#: Catalyst specific tools.

property spectr#: Spectrum specific tools.

class ai2_kit.main.Group(items: dict, doc: str = '')[source]#: Bases: object

class ai2_kit.main.ToolGroup[source]#

Bases: object

Tools for specific domains.

property ase#

property batch#

property dpdata#

property frame#

property hpc#

property misc#

property yaml#

class ai2_kit.main.WorkflowGroup[source]#

Bases: object

Workflows for specific domains.

property cll_mlp_training#

property fep_mlp_training#

ai2_kit.main.main()[source]#