Disable str labels passed to trainer (#470)

* added function to allow missing lables for all tasks * fixed bug * minor fixes on testing * adding dtype in converter * allow str labels not used for training * fixed linting * disable str labels * reduce lg numerical accuracy --------- Co-authored-by: BowenD-UCB <[email protected]> Co-authored-by: Tsz Wai Ko <[email protected]>
materialsvirtuallab · Dec 17, 2024 · 8355485 · 8355485
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commit 8355485
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Showing 2 changed files with 7 additions and 3 deletions.
diff --git a/src/matgl/graph/compute.py b/src/matgl/graph/compute.py
@@ -94,7 +94,7 @@ def create_line_graph(g: dgl.DGLGraph, threebody_cutoff: float, directed: bool =
 
 
 def ensure_line_graph_compatibility(
-    graph: dgl.DGLGraph, line_graph: dgl.DGLGraph, threebody_cutoff: float, directed: bool = False, tol: float = 5e-7
+    graph: dgl.DGLGraph, line_graph: dgl.DGLGraph, threebody_cutoff: float, directed: bool = False, tol: float = 5e-6
 ) -> dgl.DGLGraph:
     """Ensure that line graph is compatible with graph.
 
@@ -306,7 +306,7 @@ def _ensure_3body_line_graph_compatibility(graph: dgl.DGLGraph, line_graph: dgl.
 
 
 def _ensure_directed_line_graph_compatibility(
-    graph: dgl.DGLGraph, line_graph: dgl.DGLGraph, threebody_cutoff: float, tol: float = 5e-7
+    graph: dgl.DGLGraph, line_graph: dgl.DGLGraph, threebody_cutoff: float, tol: float = 5e-6
 ) -> dgl.DGLGraph:
     """Ensure that line graph is compatible with graph.
 

diff --git a/src/matgl/graph/data.py b/src/matgl/graph/data.py
@@ -267,7 +267,11 @@ def __getitem__(self, idx: int):
             self.graphs[idx],
             self.lattices[idx],
             self.state_attr[idx],
-            {k: torch.tensor(v[idx], dtype=matgl.float_th) for k, v in self.labels.items()},
+            {
+                k: torch.tensor(v[idx], dtype=matgl.float_th)
+                for k, v in self.labels.items()
+                if not isinstance(v[idx], str)
+            },
         ]
         if self.include_line_graph:
             items.insert(2, self.line_graphs[idx])