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feat(species): added spin parsing from spin parity string

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Emily Boudreaux
2025-07-02 10:35:54 -04:00
parent 5fe127ff04
commit f3d946bc51
4 changed files with 104 additions and 25 deletions
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3
utils/atomic/format.py
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@@ -151,11 +151,10 @@ def formatHeader(dataFrame):
namespace fourdst::atomic {{
{'\n '.join([formatSpecies(row)[0] for index, row in dataFrame.iterrows()])}
static const std::unordered_map<std::string, const Species&> species = {{
static const std::unordered_map<std::string, const Species*> species = {{
{'\n '.join([f'{{"{row["el"].strip()}-{row["a"]}", {mkInstanceName(row)}}},' for index, row in dataFrame.iterrows()])}
}};
}}; // namespace fourdst::atomic
{'\n'.join([formatSpeciesDefines(row) for index, row in dataFrame.iterrows()])}
"""
return header