A reminder to add types to the execute function of th

I think that must be a mistake. It should be List[str]</code

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Add types to execute function of ProgramHarness base class about qcengine HOT 5 CLOSED

molssi commented on July 17, 2024 1

Add types to execute function of ProgramHarness base class

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Comments (5)

sjrl commented on July 17, 2024

I just noticed that the bool type was added to the extra_commands option in the Molpro program harness,

QCEngine/qcengine/programs/molpro.py

Lines 111 to 119 in 971c7d2

    
           def execute(self, 
        
                       inputs: Dict[str, Any], 
        
                       extra_infiles: Optional[List[str]] = None, 
        
                       extra_outfiles: Optional[List[str]] = None, 
        
                       as_binary: Optional[List[str]] = None, 
        
                       extra_commands: bool = None, 
        
                       scratch_name: Optional[str] = None, 
        
                       scratch_messy: bool = False, 
        
                       timeout: Optional[int] = None) -> Tuple[bool, Dict[str, Any]]:

but it's currently being treated as if it were a list.

QCEngine/qcengine/programs/molpro.py

Lines 134 to 137 in 971c7d2

    
           # Replace commands with extra_commands if present 
        
           commands = inputs["commands"] 
        
           if extra_commands is not None: 
        
               commands = extra_commands

It does not currently have a type set in the base execute function of the ProgramHarness so I wanted to ask how is the extra_commands option intended to be used?

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dgasmith commented on July 17, 2024

I think that must be a mistake. It should be List[str] no? @loriab

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loriab commented on July 17, 2024

Yes, Optional[List[str]]. It's also deceptively named because that list isn't of additional commands (plural) but of a single replacement command where the list is arguments (e.g., ['ls', '-l']).

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mattwelborn commented on July 17, 2024

@sjrl Does the merging of PR #143 close this issue?

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sjrl commented on July 17, 2024

Not entirely. The execute function in the base class is still missing a return type. I think I missed adding it there since the execute functions in different ProgramHarnesses were returning slightly different objects. I think it would be safe to add the return type to be -> Tuple[bool, Dict[str, Any]]

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Add types to execute function of ProgramHarness base class about qcengine HOT 5 CLOSED

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	def execute(self,
	inputs: Dict[str, Any],
	extra_infiles: Optional[List[str]] = None,
	extra_outfiles: Optional[List[str]] = None,
	as_binary: Optional[List[str]] = None,
	extra_commands: bool = None,
	scratch_name: Optional[str] = None,
	scratch_messy: bool = False,
	timeout: Optional[int] = None) -> Tuple[bool, Dict[str, Any]]:

	# Replace commands with extra_commands if present
	commands = inputs["commands"]
	if extra_commands is not None:
	commands = extra_commands