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changed types of stoichiometry and solid_stoichiometry to int when importing bstac files
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Lines changed: 2 additions & 2 deletions

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src/libeq/data_structure.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -462,10 +462,10 @@ def load_from_bstac(cls, file_path: str) -> "SolverData":
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[
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[d[key] for key in d if key.startswith("IX")]
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for d in parsed_data["species"]
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]
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], dtype=int
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).T
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data["solid_stoichiometry"] = np.empty(
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(data["stoichiometry"].shape[0], 0), dtype=np.int8
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(data["stoichiometry"].shape[0], 0), dtype=int
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)
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data["log_beta"] = np.array([d["BLOG"] for d in parsed_data["species"]])
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