update training example

apax-hub · Mar 5, 2024 · b9172ea · b9172ea
1 parent 8ad0e3b
commit b9172ea
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Showing 2 changed files with 215 additions and 65 deletions.
diff --git a/apax/utils/datasets.py b/apax/utils/datasets.py
@@ -2,7 +2,6 @@
 import urllib
 import zipfile
 
-
 def download_md22_stachyose(data_path):
     url = "http://www.quantum-machine.org/gdml/repo/static/md22_stachyose.zip"
     file_path = data_path / "md22_stachyose.zip"
@@ -20,7 +19,7 @@ def download_md22_stachyose(data_path):
     return file_path
 
 
-def download_md17_benzene_DFT(data_path):
+def download_benzene_DFT(data_path):
     url = "http://www.quantum-machine.org/gdml/data/xyz/benzene2018_dft.zip"
     file_path = data_path / "benzene2018_dft.zip"
 
@@ -36,7 +35,7 @@ def download_md17_benzene_DFT(data_path):
     return new_file_path
 
 
-def download_md17_benzene_CCSDT(data_path):
+def download_md22_benzene_CCSDT(data_path):
     url = "http://www.quantum-machine.org/gdml/data/xyz/benzene_ccsd_t.zip"
     file_path = data_path / "benzene_ccsdt.zip"
 
@@ -63,7 +62,7 @@ def modify_xyz_file(file_path, target_string, replacement_string):
     return new_file_path
 
 
-def mod_md17(file_path):
+def mod_md_datasets(file_path):
     new_file_path = file_path.with_name(file_path.stem + "_mod" + file_path.suffix)
     with open(file_path, "r") as input_file, open(new_file_path, "w") as output_file:
         for line in input_file: