mdse.parser.parse_yml

Functions

expand_parameter(simulation_to_expand, parameter)	Expands a single parameter for a given simulation if it is specified as a list or a range.
main_read(filename)	Reads from a YAML file, then un-nests the MD simulations by expanding any parameters specified as lists or ranges.
read_yaml_simulations(filename)	Reads a YAML file containing MD simulation configurations and returns it as a dictionary.
unnest_simulation_parameters(all_simulations)	Expands nested parameters (lists or ranges) in the simulations_config dictionary for each simulation.

mdse.parser.parse_yml.expand_parameter(simulation_to_expand, parameter)

Expands a single parameter for a given simulation if it is specified as a list or a range.

If the parameter is a list, creates a new simulation for each value in the list.

If the parameter is a range, creates a new simulation for each value in the range.

If the parameter is a single value or not present, returns the simulation unchanged.

Parameters:

• simulation_to_expand (tuple) – (simulation_name, simulation_config)

• parameter (str) – The parameter to expand (e.g., ‘Temp’, ‘Type’, ‘Time’)

Returns:

List of (simulation_name, simulation_config) tuples, one for each expanded value.

Return type:

list

mdse.parser.parse_yml.main_read(filename)

Reads from a YAML file, then un-nests the MD simulations by expanding any parameters specified as lists or ranges.

Returns a list where each element is a fully expanded MD simulation configuration as a dictionary.

Parameters:

filename (str) – Name of the .yaml config file

Returns:

List of expanded MD simulation configurations (dicts)

Return type:

list

mdse.parser.parse_yml.read_yaml_simulations(filename)

Reads a YAML file containing MD simulation configurations and returns it as a dictionary.

Parameters:

filename (str) – Name of the config YAML file.

Returns:

Dictionary where each key is a simulation name and each value is its parameter dictionary.

Return type:

dict

mdse.parser.parse_yml.unnest_simulation_parameters(all_simulations)

Expands nested parameters (lists or ranges) in the simulations_config dictionary for each simulation.

For each simulation, if a parameter is specified as a list or a range, it creates multiple simulation configs, one for each value in the list or range. This is repeated for all parameters in parameters_to_expand.

Parameters:

all_simulations (dict) – Dictionary of all simulations from the YAML file.

Returns:

List of dictionaries, each representing a fully un-nested simulation configuration.

Return type:

list