Merge branch 'magnetism_aims' of github.com:tpurcell90/pymatgen into magnetism_aims

Author: tpurcell90

.pre-commit-config.yaml

@@ -8,7 +8,7 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.4.7
+    rev: v0.4.8
     hooks:
       - id: ruff
         args: [--fix, --unsafe-fixes]
@@ -64,6 +64,6 @@ repos:
         args: [--drop-empty-cells, --keep-output]
 
   - repo: https://github.com/RobertCraigie/pyright-python
-    rev: v1.1.365
+    rev: v1.1.366
     hooks:
       - id: pyright

dev_scripts/regen_libxcfunc.py

@@ -2,7 +2,7 @@
 """
 This script regenerates the enum values in pymatgen.core.libxc_func.py.
 It requires in input the path of the `libxc_docs.txt` file contained in libxc/src
-The script parses this file, creates a new json file inside pymatgen.core
+The script parses this file, creates a new JSON file inside pymatgen.core
 and update the enum values declared in LibxcFunc.
 The script must be executed inside pymatgen/dev_scripts.
 """
@@ -16,10 +16,7 @@
 
 
 def parse_libxc_docs(path):
-    """
-    Parse libxc_docs.txt file, return dictionary with mapping:
-    libxc_id --> info_dict.
-    """
+    """Parse libxc_docs.txt file, return dictionary {libxc_id: info_dict}."""
 
     def parse_section(section):
         dct = {}
@@ -46,7 +43,7 @@ def parse_section(section):
 
 
 def write_libxc_docs_json(xc_funcs, json_path):
-    """Write json file with libxc metadata to path jpath."""
+    """Write JSON file with libxc metadata to path jpath."""
     xc_funcs = deepcopy(xc_funcs)
 
     # Remove XC_FAMILY from Family and XC_ from Kind to make strings more human-readable.
@@ -85,7 +82,7 @@ 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)