Potential

A very general wrapper to a potential: Can take a potential directory and compile that down Can take a potential source and write the necessary template code around that for use ides a hook into PotentialCaller once the data has been loaded to directly call the potential like a function

Properties and Methods

__init__(self, name=None, potential_source=None, atom_pattern=None, working_directory=None, wrap_potential=None, function_name=None, raw_array_potential=None, arguments=None, shim_script='', conversion=None, potential_directory=None, static_source=False, extra_functions=(), src_ext='src', description='An extension module', verion='1.0.0', include_dirs=None, linked_libs=None, macros=None, source_files=None, build_script=None, requires_make=False, out_dir=None, cleanup_build=True, python_potential=False, pointer_name=None, fortran_potential=False, bad_walker_file='bad_walkers.txt', mpi_manager=None, vectorized_potential=False, error_value=10000000000.0, transpose_call=None, debug_print=False): 

• name: Any

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• potential_source: Any

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• wrap_potential: Any

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• function_name: Any

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• raw_array_potential: Any

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• arguments: Any

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• potential_directory: Any

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• static_source: Any

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• extra_functions: Any

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• src_ext: Any

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• description: Any

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• verion: Any

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• include_dirs: Any

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• linked_libs: Any

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• macros: Any

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• source_files: Any

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• build_script: Any

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• requires_make: Any

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• out_dir: Any

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• cleanup_build: Any

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• python_potential: Any

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• bad_walker_file: Any

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• mpi_manager: Any

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• vectorized_potential: Any

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• error_value: Any

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__repr__(self): 

@property
caller(self): 

@property
mpi_manager(self): 

clean_up(self): 

bind_atoms(self, atoms): 

bind_arguments(self, args): 

@property
args(self): 

__call__(self, coordinates, *extra_args, **extra_kwargs): 

Examples

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