Fpop support for CP2K #27
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Could you please add unittest(UT)? You can refer to the writeup of vasp and abacus in folder |
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I suggest changing the title from |
I have updated the title as suggested. Thank you for your advice. |
Throw error if user does not specify command. Remove the last blank line
Thank you for your suggestion. 3 files have been added into 'test' folder. |
fpop/cp2k.py
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| kwargs.pop("command", None) | ||
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| # Execute command | ||
| ret, out, err = run_command(command, raise_error=False, **kwargs) |
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Change to ret, out, err = run_command(command, raise_error=False, **kwargs) # type: ignore can solve type checker error.
fpop/cp2k.py
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| def prep_task( | ||
| self, | ||
| conf_frame: dpdata.System, | ||
| cp2k_inputs: Cp2kInputs, |
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change all cp2k_inputs in this function to inputs can solve this type check error.
| if run_image_config: | ||
| command = run_image_config.get("command") | ||
| if not command: | ||
| raise ValueError("Command not specified in run_image_config") |
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Can we check this input before submission instead of runtime?
1.Description:
This Pull Request introduces CP2K support to the fpop framework, following the structure and conventions used for VASP and ABACUS integrations.
2.Changes:
2.1 Created a new folder cp2k under the examples directory.
Added necessary scripts and input files to support CP2K computations.
Code Implementation:
2.2 Developed the cp2k module with similar architecture to the existing vasp and abacus modules.