add examples of incomplete socket output

alchem0x2A · Jan 19, 2024 · 4fc34b4 · 4fc34b4
1 parent 5813b51
commit 4fc34b4
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Showing 9 changed files with 13,476 additions and 2 deletions.
diff --git a/sparc/io.py b/sparc/io.py
@@ -468,7 +468,7 @@ def _make_singlepoint(self, calc_results, images, raw_results):
         SinglePointDFTCalculators
 
         The calculator also takes parameters from ion, inpt that exist
-        in self.raw_results
+        in self.raw_results.
 
         Arguments:
             calc_results (List): Calculation results for all images
@@ -483,7 +483,7 @@ def _make_singlepoint(self, calc_results, images, raw_results):
         for res, _atoms in zip(calc_results, images):
             atoms = _atoms.copy()
             sp = SinglePointDFTCalculator(atoms)
-            # Simply copy the results?
+            # Res can be empty at this point, leading to incomplete calc
             sp.results.update(res)
             sp.name = "sparc"
             sp.kpts = raw_results["inpt"].get("params", {}).get("KPOINT_GRID", None)