Added boolean to retain molecule name #557
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hechth
reviewed
Jun 13, 2024
| <assert_contents> | ||
| <has_text text="$coord"/> | ||
| <has_n_lines min="26"/> | ||
| <has_text text=" "/> |
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This merely tests if it has a space. There is I think an assert to check a the content of a specific line - this could be useful here.
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I think the previous check was maybe even more concise in this place.
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I think <not_has_text text="energy"/> fits to this case as well b4eb0e6.
hechth
approved these changes
Jun 17, 2024
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This PR adds a Boolean option to retain the original molecule name in the optimized XYZ file if set to "YES". By default, it is set to "NO", preserving the information added by xTB.
closes #534