From df67f77148f7f6f1a90eec4cf5f40601c76dea64 Mon Sep 17 00:00:00 2001
From: Michele Ceriotti <michele.ceriotti@gmail.com>
Date: Mon, 29 Jul 2024 15:48:05 +0200
Subject: [PATCH] Cleaned up and fixed a rename bug

---
 python/chemiscope/explore.py | 3 ++-
 python/examples/6-explore.py | 8 ++++----
 2 files changed, 6 insertions(+), 5 deletions(-)

diff --git a/python/chemiscope/explore.py b/python/chemiscope/explore.py
index f713c0c64..61760123d 100644
--- a/python/chemiscope/explore.py
+++ b/python/chemiscope/explore.py
@@ -1,4 +1,5 @@
 import os
+
 from .jupyter import show
 
 
@@ -103,7 +104,7 @@ def soap_kpca_featurize(frames):
 
     # Use default featurizer
     else:
-        X_reduced = soap_pca(frames)
+        X_reduced = soap_pca_featurize(frames)
 
     # Add dimensionality reduction results to properties
     properties["features"] = X_reduced
diff --git a/python/examples/6-explore.py b/python/examples/6-explore.py
index 488a1e991..bb57a8125 100644
--- a/python/examples/6-explore.py
+++ b/python/examples/6-explore.py
@@ -103,12 +103,12 @@ def fetch_dataset(filename, base_url="https://zenodo.org/records/12748925/files/
 
 # %%
 #
-# Define the function ``soap_kpca`` which takes one argument (``frames``). This argument
+# Define the function ``soap_kpca_featurize`` which takes one argument (``frames``). This argument
 # contains the structures provided to :py:func:`chemiscope.explore` and is internally
 # passed to the ``featurize`` function.
 
 
-def soap_kpca(frames):
+def soap_kpca_featurize(frames):
     # Initialise soap calculator. The detailed explanation of the provided
     # hyperparameters can be checked in the documentation of the library (``dscribe``).
     soap = SOAP(
@@ -138,7 +138,7 @@ def soap_kpca(frames):
 #
 # Provide the created function to :py:func:`chemiscope.explore`.
 
-cs = chemiscope.explore(frames, featurize=soap_kpca)
+cs = chemiscope.explore(frames, featurize=soap_kpca_featurize)
 
 # %%
 #
@@ -146,7 +146,7 @@ def soap_kpca(frames):
 # energy from the frames using :py:func:`chemiscope.extract_properties`.
 
 properties = chemiscope.extract_properties(frames, only=["energy"])
-cs = chemiscope.explore(frames, featurize=soap_kpca, properties=properties)
+cs = chemiscope.explore(frames, featurize=soap_kpca_featurize, properties=properties)
 
 # %%
 #