added Input.format_before_coords() and Input.format_after_coords() #155
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Please put code snippets into |
| Raises | ||
| ------ | ||
| ValueError | ||
| If the working directory is empty |
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Please add comment to the line where the Exception might be raised.
| Raises | ||
| ------ | ||
| ValueError |
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Please add more details. When is this raised?
Can this be raised at every point in the function?
| # --------------------------------- | ||
| # > Block options: After coords | ||
| # --------------------------------- | ||
| if blocks: |
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The if can be omitted, as blocks is an empty list, so the for-loop does nothing.
| # --------------------------------- | ||
| # > Block Options: Before coords | ||
| # --------------------------------- | ||
| if blocks: |
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Please add more details. When is this raised?
Can this be raised at every point in the function?
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Could you clarify this point a bit more?
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Sorry.
Looks like I placed the comment on the wrong line.
It's meant to apply to this part here:
Raises
------
ValueError
If the working directory is empty
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| assert self.inpfile is not None | ||
| with self.inpfile.open("w") as inp: | ||
| with open(self._inpfile, "w") as inp: |
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Why would you change the open() method?
| for item in arbitrary_strings: | ||
| if item.pos is ArbitraryStringPos.TOP: | ||
| inp.write(f"{item.format_orca()}\n") | ||
| input_string_before_coords = input_param.format_before_coords(self.working_dir) |
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| input_string_before_coords = input_param.format_before_coords(self.working_dir) | |
| inp.write( | |
| input_param.format_before_coords( | |
| self.working_dir | |
| )) |
| for block in blocks: | ||
| if block.aftercoord: | ||
| inp.write(f"\n{block.format_orca()}\n") | ||
| input_string_after_coords = input_param.format_after_coords() |
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| input_string_after_coords = input_param.format_after_coords() | |
| inp.write( | |
| input_param.format_after_coords() | |
| ) |
Closes #62
Input.format_before_coords()andInput.format_after_coords(). These methods are then called byCalculator.write_input()