v2024.2.1

Author: janosh

.github/workflows/release.yml

@@ -120,6 +120,12 @@ jobs:
       - name: Check out repo
         uses: actions/checkout@v4
 
+      # TODO: remove pipx manual install if https://github.com/actions/runner-images/issues/9256
+      # is resolved
+      - name: Install pipx
+        if: matrix.os == 'macos-14'
+        run: brew install pipx && pipx ensurepath
+
       - name: Build wheels
         uses: pypa/cibuildwheel@v2.16.2
         env:

dev_scripts/regen_libxcfunc.py

@@ -85,7 +85,7 @@ def main():
 
     xc_funcs = parse_libxc_docs(path)
 
-    # Generate new json file in pycore
+    # Generate new JSON file in pycore
     pmg_core = os.path.abspath("../pymatgen/core/")
     json_path = f"{pmg_core}/libxc_docs.json"
     write_libxc_docs_json(xc_funcs, json_path)

docs/CHANGES.md

@@ -397,7 +397,7 @@ def hints(self, hints_info):
             """
             if hints_info["csm"] > self.options["csm_max"]:
                 return []
-            return object.__getattribute__(self, f"{self.hints_type}_hints")(hints_info)
+            return getattr(self, f"{self.hints_type}_hints")(hints_info)
 
         def single_cap_hints(self, hints_info):
             """Return hints for an additional neighbors set, i.e. the voronoi indices that

pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py

@@ -287,7 +287,7 @@ def structure_lines(
             alpha, beta, gamma = lattice.angles
             a, b, c = lattice.lengths
             lat_str = f"{a:6f} {b:6f} {c:6f} {alpha:6f} {beta:6f} {gamma:6f}"
-            gin += lat_str + "\n"
+            gin += f"{lat_str}\n"
 
         if frac_flg:
             gin += "frac\n"
@@ -308,7 +308,7 @@ def structure_lines(
 
         if symm_flg:
             gin += "space\n"
-            gin += str(SpacegroupAnalyzer(structure).get_space_group_number()) + "\n"
+            gin += f"{SpacegroupAnalyzer(structure).get_space_group_number()}\n"
         return gin
 
     @staticmethod
@@ -367,7 +367,7 @@ def readable(f):
                 if readable(fpath):
                     gin = "library " + file_name
         if gin:
-            return gin + "\n"
+            return f"{gin}\n"
         raise GulpError("GULP library not found")
 
     def buckingham_input(self, structure: Structure, keywords, library=None, uc=True, valence_dict=None):
@@ -694,7 +694,7 @@ def run(self, gin):
 
             gout = ""
             for line in out.split("\n"):
-                gout = gout + line + "\n"
+                gout = f"{gout}{line}\n"
             return gout
 
 

pymatgen/command_line/gulp_caller.py

@@ -543,7 +543,7 @@ def __str__(self):
         for block_key in self.other_directives:
             if not isinstance(block_key, AdfKey):
                 raise ValueError(f"{block_key} is not an AdfKey!")
-            out += str(block_key) + "\n"
+            out += f"{block_key}\n"
         return out
 
     def as_dict(self):
@@ -634,8 +634,8 @@ def write_file(self, molecule, inp_file):
 
         with open(inp_file, "w+") as file:
             for block in mol_blocks:
-                file.write(str(block) + "\n")
-            file.write(str(self.task) + "\n")
+                file.write(f"{block}\n")
+            file.write(f"{self.task}\n")
             file.write("END INPUT")
 
 

pymatgen/io/adf.py

@@ -53,7 +53,7 @@ def write_file(self, filename):
             filename (str): Filename to write to.
         """
         with zopen(filename, mode="wt") as file:
-            file.write(str(self) + "\n")
+            file.write(f"{self}\n")
 
     @classmethod
     def from_str(cls, string):

pymatgen/io/cssr.py

@@ -369,7 +369,7 @@ def write_file(self, filename="HEADER"):
             filename: Filename and path for file to be written to disk
         """
         with open(filename, mode="w") as file:
-            file.write(str(self) + "\n")
+            file.write(f"{self}\n")
 
 
 class Atoms(MSONable):
@@ -942,7 +942,7 @@ def write_file(self, filename="POTENTIALS"):
             filename: filename and path to write potential file to.
         """
         with zopen(filename, mode="wt") as file:
-            file.write(str(self) + "\n")
+            file.write(f"{self}\n")
 
 
 class Paths(MSONable):
@@ -983,7 +983,7 @@ def __str__(self):
     def write_file(self, filename="paths.dat"):
         """Write paths.dat."""
         with zopen(filename, mode="wt") as file:
-            file.write(str(self) + "\n")
+            file.write(f"{self}\n")
 
 
 class FeffParseError(ParseError):

pymatgen/io/feff/inputs.py

@@ -177,19 +177,19 @@ def to_file(self, filename: str = "CONTROL"):
 
         alloc_dict = _get_subdict(self, self.allocations_keys)
         alloc_nml = f90nml.Namelist({"allocations": alloc_dict})
-        control_str = str(alloc_nml) + "\n"
+        control_str = f"{alloc_nml}\n"
 
         crystal_dict = _get_subdict(self, self.crystal_keys)
         crystal_nml = f90nml.Namelist({"crystal": crystal_dict})
-        control_str += str(crystal_nml) + "\n"
+        control_str += f"{crystal_nml}\n"
 
         params_dict = _get_subdict(self, self.params_keys)
         params_nml = f90nml.Namelist({"parameters": params_dict})
-        control_str += str(params_nml) + "\n"
+        control_str += f"{params_nml}\n"
 
         flags_dict = _get_subdict(self, self.flags_keys)
         flags_nml = f90nml.Namelist({"flags": flags_dict})
-        control_str += str(flags_nml) + "\n"
+        control_str += f"{flags_nml}\n"
 
         with open(filename, mode="w") as file:
             file.write(control_str)

pymatgen/io/shengbte.py

@@ -66,7 +66,7 @@ def write_file(self, filename):
             filename (str): name of the file to write to.
         """
         with zopen(filename, mode="wt") as file:
-            file.write(str(self) + "\n")
+            file.write(f"{self}\n")
 
     @classmethod
     def from_str(cls, string, use_cores=True, thresh=1.0e-4):

pymatgen/io/xr.py

@@ -25,7 +25,7 @@
 setup(
     name="pymatgen",
     packages=find_namespace_packages(include=["pymatgen.*", "pymatgen.**.*", "cmd_line"]),
-    version="2024.1.27",
+    version="2024.2.1",
     python_requires=">=3.9",
     install_requires=[
         "matplotlib>=1.5",