From c8adcb0ae4b9c453914dc7b74b858eba57ca9459 Mon Sep 17 00:00:00 2001 From: Gaurav S Deshmukh Date: Wed, 20 Sep 2023 13:26:09 -0400 Subject: [PATCH] Updated gitignore --- .gitignore | 1 + src/data.py | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.gitignore b/.gitignore index 94d6dd9..bc0c661 100644 --- a/.gitignore +++ b/.gitignore @@ -3,3 +3,4 @@ *.csv !data/dband_centers.csv __pycache__ +*.cif diff --git a/src/data.py b/src/data.py index a09e111..c322fb5 100644 --- a/src/data.py +++ b/src/data.py @@ -25,7 +25,7 @@ def __init__(self, root, prop_csv): pro_csv: str Path to the file mapping atomic structure filename and property. This filename will typically have two columns, the first with the - names of the cif files (without .cif) and the second with the + names of the cif files and the second with the corresponding target property values. """ super().__init__(root) @@ -80,7 +80,7 @@ def process(self, z_cutoffs, node_features, edge_features, max_atoms=12, # Iterate over files and process them for i, name in enumerate(self.names): # Set file path - file_path = self.root_path / name + ".cif" + file_path = self.root_path / name # Read structure atoms = read(str(file_path))