export g(r) fitting data to agent

NSLS-II-XPD · May 10, 2024 · 26f8abf · 26f8abf
1 parent 077d43f
commit 26f8abf
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/scripts/_pdf_calculator.py b/scripts/_pdf_calculator.py
@@ -12,7 +12,7 @@ def _no_oxidation_cif(cif_file):
     structure = parser.get_structures()[0] 
     structure.remove_oxidation_states()
     print(structure, '\n\n')
-    cif_pym = os.path.dirname(cif) + '/' + os.path.basename(cif)[:-4] + '_pym.cif'
+    cif_pym = os.path.dirname(cif_file) + '/' + os.path.basename(cif_file)[:-4] + '_pym.cif'
     w = CifWriter(structure,symprec=0.1)
     w.write_file(cif_pym)