Fix duplicate line

grimme-lab · Sep 24, 2024 · 44053a7 · 44053a7
1 parent 5806c65
commit 44053a7
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/.gitignore b/.gitignore
@@ -209,7 +209,6 @@ data/misc
 
 # exclude some sample and reaction files for tests
 !test/test_singlepoint/**/coord
-!test/test_singlepoint/**/coord
 !examples/issues/**/coord
 !examples/issues/**/*.xyz
 

diff --git a/examples/issues/123/run.py b/examples/issues/123/run.py
@@ -27,7 +27,7 @@
 import dxtb
 
 
-def main():
+def main() -> int:
     dd = {"device": torch.device("cpu"), "dtype": torch.double}
     dxtb.timer.cuda_sync = False
 
@@ -47,6 +47,8 @@ def main():
     print(f" - dxtb (0.1.0): {energy: .12f}")
     print(f" - diff        : {energy - ref: .12f}")
 
+    return 0
+
 
 if __name__ == "__main__":
-    main()
+    raise SystemExit(main())