cemd.build.AFBuilder

class AFBuilder(ws_ratio=None, progress_callback=None)

Bases: BaseBuilder

Builder for creating AFt (Ettringite) or AFm structures.

This builder creates AFt/AFm structures by adding water molecules to a sulfate-containing framework.

Parameters:

ws_ratiofloat

Water/Sulfate ratio.

progress_callbackCallable, optional

Progress callback function.

Examples

>>> # Create AFt
>>> builder = AFBuilder(ws_ratio=10.0)
>>> system = builder.build_aft(
...     supercell=[2,2,1]
... )
>>>
>>> # Create AFm
>>> builder = AFBuilder(ws_ratio=8.0)
>>> system = builder.build_afm(
...     supercell=[3,1,1]
... )

__init__(ws_ratio=None, progress_callback=None)

Methods

build	Build an AFt or AFm structure, dispatching on structure_type.
build_afm	Build AFm structure.
build_aft	Build AFt (Ettringite) structure.

Attributes

progress_callback
ws_ratio