Merge pull request #751 from jmmshn/patch_phonopy_fix

Author: itsduowang

atomate/vasp/analysis/phonopy.py

@@ -53,7 +53,7 @@ def get_phonopy_gibbs(
     )
 
     # gibbs free energy and temperature
-    max_t_index = phonopy_qha._qha._max_t_index
+    max_t_index = phonopy_qha._qha._len
     G = phonopy_qha.get_gibbs_temperature()[:max_t_index]
     T = phonopy_qha._qha._temperatures[:max_t_index]
     return G, T
@@ -178,7 +178,7 @@ def get_phonopy_thermal_expansion(
     )
 
     # thermal expansion coefficient and temperature
-    max_t_index = phonopy_qha._qha._max_t_index
-    alpha = phonopy_qha.get_thermal_expansion()[:max_t_index]
+    max_t_index = phonopy_qha._qha._len
+    alpha = phonopy_qha.get_thermal_expansion()[: max_t_index]
     T = phonopy_qha._qha._temperatures[:max_t_index]
     return alpha, T

requirements.txt

@@ -1,6 +1,6 @@
 custodian==2022.1.17
 FireWorks==1.9.7
-maggma==0.39.0
+maggma==0.44.0
 monty==2021.6.10
 networkx==2.5.1
 numpy

setup.py

@@ -25,7 +25,7 @@
         install_requires=[
             "custodian>=2019.8.24",
             "FireWorks>=1.4.0",
-            "maggma>=0.39.0",
+            "maggma>=0.44.0",
             "monty>=2.0.6",
             "networkx",
             "numpy",