nwchem tests 1.0 + minor fixes #11
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RaphaelRobidas
requested changes
Jun 12, 2023
Fixed changes
|
I think I fixed everything now |
RaphaelRobidas
approved these changes
Jun 12, 2023
| @@ -450,11 +450,13 @@ def to_xtb(self): | |||
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| def to_nwchem(self): | |||
| ids_str = " ".join([str(i) for i in self.ids]) | |||
| converstion_factor = 1.00 | |||
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