diff --git a/fpop/cp2k.py b/fpop/cp2k.py index ca65872..ca381b9 100644 --- a/fpop/cp2k.py +++ b/fpop/cp2k.py @@ -74,7 +74,7 @@ class PrepCp2k(PrepFp): def prep_task( self, conf_frame: dpdata.System, - cp2k_inputs: Cp2kInputs, + inputs: Cp2kInputs, prepare_image_config: Optional[Dict] = None, optional_input: Optional[Dict] = None, optional_artifact: Optional[Dict] = None, @@ -86,7 +86,7 @@ def prep_task( ---------- conf_frame : dpdata.System One frame of configuration in the dpdata format. - cp2k_inputs: Cp2kInputs + inputs: Cp2kInputs The Cp2kInputs object handles the input file of the task. prepare_image_config: Dict, optional Definition of runtime parameters in the process of preparing tasks. @@ -116,7 +116,7 @@ def prep_task( file.write(f"C {cell_params[2,0]:14.8f} {cell_params[2,1]:14.8f} {cell_params[2,2]:14.8f}\n") # Write the CP2K input file content - Path('input.inp').write_text(cp2k_inputs.inp_template) + Path('input.inp').write_text(inputs.inp_template) # Copy optional files to the working directory if optional_artifact: @@ -188,7 +188,7 @@ def run_task( kwargs.pop("command", None) # Execute command - ret, out, err = run_command(command, raise_error=False, **kwargs) + ret, out, err = run_command(command, raise_error=False, **kwargs) # type: ignore if ret != 0: raise TransientError( "cp2k failed\n", "out msg", out, "\n", "err msg", err, "\n"