add size parameter for minima searching

jcwang587 · Jul 3, 2024 · 9db990f · 9db990f
1 parent 20e21f1
commit 9db990f
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diff --git a/pyproject.toml b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "xdatbus"
-version = "0.3.1"
+version = "0.3.2"
 description = "A Python package enhancing VASP AIMD simulation"
 authors = ["Jiacheng Wang <jiachengwang@umass.edu>"]
 maintainers = ["Jiacheng Wang"]

diff --git a/xdatbus/fmtd07_neb.py b/xdatbus/fmtd07_neb.py
@@ -67,8 +67,8 @@ def neb_2d(fes, minima_1, minima_2, n_images, n_steps, spring_constant):
     return path_coords, path_fes
 
 
-def local_minima(data):
-    filtered_data = minimum_filter(data, size=3, mode="constant", cval=np.inf)
+def local_minima(data, size=3):
+    filtered_data = minimum_filter(data, size=size, mode="constant", cval=np.inf)
     minima = data == filtered_data
     minima_coords = np.argwhere(minima)
     return minima_coords