Merge 0ebc768 into 8f88dc8

.pre-commit-config.yaml

@@ -9,8 +9,8 @@ ci:
 
 repos:
 
-  - repo: https://github.com/myint/autoflake
-    rev: v1.5.3
+  - repo: https://github.com/PyCQA/autoflake
+    rev: v1.7.7
     hooks:
       - id: autoflake
         args:
@@ -21,7 +21,7 @@ repos:
           - --ignore-init-module-imports
 
   - repo: https://github.com/asottile/pyupgrade
-    rev: v2.37.3
+    rev: v3.2.0
     hooks:
       - id: pyupgrade
         args: [--py38-plus]
@@ -41,7 +41,7 @@ repos:
 #        args: ["--profile", "black"]
 
   - repo: https://github.com/psf/black
-    rev: 22.8.0
+    rev: 22.10.0
     hooks:
       - id: black
 
@@ -51,6 +51,6 @@ repos:
       - id: flake8
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v0.971
+    rev: v0.982
     hooks:
       - id: mypy

pymatgen/analysis/diffusion/aimd/rdf.py

@@ -266,7 +266,7 @@ def export_rdf(self, filename: str):
         """
         fmt = "csv" if filename.lower().endswith(".csv") else "dat"
         delimiter = ", " if fmt == "csv" else " "
-        with open(filename, "wt") as f:
+        with open(filename, "w") as f:
             if fmt == "dat":
                 f.write("# ")
             f.write(delimiter.join(["r", "g(r)"]))

pymatgen/analysis/diffusion/analyzer.py

@@ -574,7 +574,7 @@ def export_msdt(self, filename):
         """
         fmt = "csv" if filename.lower().endswith(".csv") else "dat"
         delimiter = ", " if fmt == "csv" else " "
-        with open(filename, "wt") as f:
+        with open(filename, "w") as f:
             if fmt == "dat":
                 f.write("# ")
             f.write(delimiter.join(["t", "MSD", "MSD_a", "MSD_b", "MSD_c", "MSCD"]))

tasks.py

@@ -68,14 +68,14 @@ def set_ver(ctx):
                 lines.append('__version__ = "%s"' % NEW_VER)
             else:
                 lines.append(l.rstrip())
-    with open("pymatgen/analysis/diffusion/__init__.py", "wt") as f:
+    with open("pymatgen/analysis/diffusion/__init__.py", "w") as f:
         f.write("\n".join(lines))
 
     lines = []
     with open("setup.py") as f:
         for l in f:
             lines.append(re.sub(r"version=([^,]+),", 'version="%s",' % NEW_VER, l.rstrip()))
-    with open("setup.py", "wt") as f:
+    with open("setup.py", "w") as f:
         f.write("\n".join(lines))
     ctx.run("black pymatgen")
     ctx.run("black setup.py")