CRYSTALClear.execute

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CRYSTALClear.execute#

set_runcry_path(path)#

Set the path for the Runcry executable.

Parameters:

path (str) – The path to the Runcry executable.

Returns:

None

set_runprop_path(path)#

Set the path for the Runprop executable.

Parameters:

path (str) – The path to the Runprop executable.

Returns:

None

runcry(file_name, guessp=None)#

Run Runcry calculation.

Parameters:

  • file_name (str) – The name of the file to run the calculation.

  • guessp (str, optional) – The guessp parameter. Default is None.

Returns:

str – The result of the calculation or an error message.

runprop(prop_name, wf_file)#

Run Runprop calculation.

Parameters:

  • prop_name (str) – The name of the property to calculate.

  • wf_file (str) – The name of the wavefunction file.

Returns:

str – The result of the calculation or an error message.

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