Added util functions for writing csv files and creating dataframes of…

… alloys and properties

metallurgy/__init__.py

@@ -4,6 +4,9 @@
 characteristics based on the linear mixture of elemental properties.
 """
 
+from typing import Union, Optional, List
+
+import pandas as pd
 from elementy import PeriodicTable
 
 from .alloy import Alloy
@@ -50,6 +53,91 @@ def get_model():
     return model
 
 
+def to_dataframe(
+    alloys: Union[list, pd.DataFrame],
+    data: Optional[dict] = None,
+    properties: Optional[List[str]] = None,
+) -> pd.DataFrame:
+    """Convert a list of alloys to a Pandas DataFrame
+
+    :group: alloy.utils
+
+    Parameters
+    ----------
+    alloys
+        List of alloys to create a DataFrame
+    data
+        Dictionary with keys being property names and values being lists of
+        property values
+    properties
+        List of properties to calculate for the alloys.
+
+    """
+
+    if data is not None and properties is not None:
+        raise ValueError("Cannot set both data and properties arguments.")
+
+    if not isinstance(alloys, pd.DataFrame):
+        alloys_dataframe = pd.DataFrame.from_records(
+            [alloy.to_dict() for alloy in alloys]
+        )
+    else:
+        alloys_dataframe = alloys.copy()
+
+    if data is not None:
+        alloys_dataframe = pd.concat(
+            [alloys_dataframe, pd.DataFrame.from_dict(data)],
+            axis=1,
+        )
+    elif properties is not None:
+        property_values = {}
+        for p in properties:
+            property_values[p] = calculate(alloys, p)
+
+        alloys_dataframe = pd.concat(
+            [alloys_dataframe, pd.DataFrame.from_dict(property_values)],
+            axis=1,
+        )
+
+    return alloys_dataframe
+
+
+def write_csv(
+    alloys: Union[list, pd.DataFrame],
+    data: Optional[dict] = None,
+    properties: Optional[List[str]] = None,
+    filename: str = "alloys",
+):
+    """Creates a CSV file of alloy data.
+
+    :group: alloy.utils
+
+    Parameters
+    ----------
+    alloys
+        Dataset of alloys to create a CSV file.
+    data
+        Dictionary with keys being property names and values being lists of
+        property values
+    properties
+        List of properties to calculate for the alloys.
+    filename
+        Name of the CSV file (will be suffixed with .csv).
+
+    """
+
+    if data is not None and properties is not None:
+        raise ValueError("Cannot set both data and properties arguments.")
+
+    if data is not None:
+        to_dataframe(alloys, data=data).to_csv(filename + ".csv", index=False)
+
+    elif properties is not None:
+        to_dataframe(alloys, properties=properties).to_csv(
+            filename + ".csv", index=False
+        )
+
+
 __all__ = [
     "periodic_table",
     "Alloy",
@@ -75,4 +163,15 @@ def get_model():
     "get_model",
     "get_property_function",
     "get_all_properties",
+    "write_csv",
 ]
+
+
+# def setup_alloy_properties():
+#     props = get_all_properties()
+#     for p in props:
+#         if not hasattr(Alloy, p):
+#             setattr(Alloy, p, property(lambda self: calculate(self, p)))
+
+
+# setup_alloy_properties()