From 20619965371be13e17a30b5eb90582574f67045d Mon Sep 17 00:00:00 2001
From: ebanyas <ebanyas@berkeley.edu>
Date: Tue, 20 Aug 2024 17:08:43 -0700
Subject: [PATCH] added custom warning class for tpiba conversion (for later
 filtering in Caffeinator)

---
 pymatgen/io/espresso/caffeinator.py | 16 ++++++++++------
 1 file changed, 10 insertions(+), 6 deletions(-)

diff --git a/pymatgen/io/espresso/caffeinator.py b/pymatgen/io/espresso/caffeinator.py
index 824db5f..f888732 100644
--- a/pymatgen/io/espresso/caffeinator.py
+++ b/pymatgen/io/espresso/caffeinator.py
@@ -101,7 +101,7 @@ def _caffeinate_kpoints(kpoints):
                 "\nWarning: VASP's cartesian coordinates cannot be fully "
                 "converted to tpiba coordinates without an accompanying "
                 "POSCAR file! Use the following k-points at your own risk."),
-                CaffeinationWarning)
+                CartesianWarning)
         #TODO: Make warning pretty
 
     #TODO: Return logic
@@ -184,11 +184,6 @@ def _convert_explicit_k(kpoints):
                 "card."),
                 CaffeinationWarning)
         #TODO: Make warning pretty
-    #TODO:
-    # Caffeinator can swap out the occupations tag for something else 
-    # reasonable.
-    # Define a unique warning category so that the two k-point warnings
-    # defined in this module can be easily filtered?
     return option, grid, shift, k, weights, labels
 
 def _caffeinate_poscar(poscar, ibrav:bool = False):
@@ -256,3 +251,12 @@ class CaffeinationWarning(Warning):
     """
     Warning class for caffeination
     """
+
+class CartesianWarning(CaffeinationWarning):
+    """
+    Warning class for tpiba conversion
+    """
+    def __init__(self, message):
+        self.message = message
+    def __str__(self):
+        return str(self.message)