Lower precision in strings of basis export

grimme-lab · Jun 28, 2024 · 0a869f5 · 0a869f5
1 parent 83082d0
commit 0a869f5
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diff --git a/src/dxtb/__version__.py b/src/dxtb/__version__.py
@@ -22,5 +22,5 @@
 
 __all__ = ["__version__", "__tversion__"]
 
-__version__ = "0.0.1"
+__version__ = "0.0.0"
 """Version of ``dxtb`` in semantic versioning."""
diff --git a/test/test_basis/test_export.py b/test/test_basis/test_export.py
@@ -63,4 +63,17 @@ def test_export(
     with open(p, encoding="utf-8") as f:
         content = f.read()
 
+    def round_numbers(data):
+        rounded_data = []
+        for item in data:
+            try:
+                rounded_item = round(float(item), 10)
+                rounded_data.append(rounded_item)
+            except ValueError:
+                rounded_data.append(item)
+        return rounded_data
+
+    content = round_numbers(content.split())
+    txt = round_numbers(txt.split())
+
     assert content == txt