htmd.apps.acemd module

class htmd.apps.acemd.Acemd(version=2)

Bases: htmd.protocols.oldprotocolinterface.ProtocolInterface


Loads all files required to run a simulation and apply eventually configured protocols to it

Parameters:path (str) – Working directory relative to which the configuration file is read
save(path, overwrite=False)

Create a directory with all necessary input to run acemd.

  • path (str) – New execution directory to create
  • overwrite (bool) – Overwrite output directory if it exists.
setup(cwd='./', outdir='./run', overwrite=False)

Convenience method performing load and save.

  • cwd (str) – The directory to load from.
  • outdir (str) – The directory to save to.
  • overwrite (bool) – Overwrite output directory if it exists.

Returns the Acemd configuration file string

Parameters:quiet (bool) – If true it prints the string to stdout
Returns:conf – The string of the configuration file
Return type:str

Write an acemd configuration file

Parameters:fname (output file name) –