add barin table data, graph saving/loading

src/rxn_network/core/network.py

@@ -23,8 +23,8 @@ def __init__(self, entries: List[Entry], enumerators, cost_function):
         self.enumerators = enumerators
         self.cost_function = cost_function
         self._g = None
-        self.precursors = None
-        self.target = None
+        self._precursors = None
+        self._target = None
 
     @abstractmethod
     def build(self):
@@ -41,3 +41,20 @@ def set_precursors(self):
     @abstractmethod
     def set_target(self):
         """Set the phase used as a target in the network"""
+
+    @property
+    def precursors(self):
+        return self._precursors
+
+    @property
+    def target(self):
+        return self._target
+
+    @property
+    def graph(self):
+        """ Returns the network object in graph-tool"""
+        return self._g
+
+    @property
+    def chemsys(self):
+        return "-".join(sorted(self.entries.chemsys))

src/rxn_network/data/__init__.py

@@ -7,6 +7,22 @@
 
 cwd = Path(__file__).parent.resolve()
 
-G_COMPOUNDS = loadfn(cwd / "compounds.json")
+PATH_TO_BARIN = cwd / "barin"
+PATH_TO_NIST = cwd / "nist"
+
 G_ELEMS = loadfn(cwd / "elements.json")
-G_GASES = loadfn(cwd / "gases.json")
+
+
+def load_experimental_data(fn):
+    """
+    Load experimental data from a json file
+    """
+    d = loadfn(fn)
+    return {comp: make_float_keys(data) for comp, data in d.items()}
+
+
+def make_float_keys(d):
+    """
+    Convert all keys in a dict to floats
+    """
+    return {float(k): v for k, v in d.items()}