Replace delim_whitespace with `sep="\s+" to resolve deprecation war…

…ning
pnnl · Dec 27, 2024 · 2bbd527 · 2bbd527
1 parent 08301d2
commit 2bbd527
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/isicle/io.py b/isicle/io.py
@@ -511,7 +511,7 @@ def save_mfj(path, geom):
         StringIO(geom.to_xyzblock()),
         skiprows=2,
         header=None,
-        delim_whitespace=True,
+        sep="\s+",
         names=["Atom", "x", "y", "z"],
     )
 

diff --git a/isicle/utils.py b/isicle/utils.py
@@ -101,7 +101,7 @@ def __repr__(self):
 
 def atomic_masses():
     path = resources.files("isicle") / "resources/atomic_masses.tsv"
-    return pd.read_csv(path, delim_whitespace=True)
+    return pd.read_csv(path, sep="\s+")
 
 
 def tinker_lookup():