Try to remove pymatgen/monty pins

abipy/ml/extxyz_generator.py

@@ -106,7 +106,7 @@ def to_string(self, verbose: int = 0) -> str:
     def __str__(self) -> str:
         return self.to_string()
 
-    def write(self, xyz_filepath: PathLike, traj_range=None, overwrite: bool = False):
+    def write(self, xyz_filepath: PathLike, traj_range=None, overwrite: bool = False) -> None:
         """
         Write data to xyz_filepath.
 

abipy/ml/tools.py

@@ -1,5 +1,5 @@
 """
-Low-level tools used in abipy.ml
+Low-level tools used in abipy.ml module
 """
 from __future__ import annotations
 
@@ -31,7 +31,7 @@ def get_energy_step(step: dict) -> float:
 
 def get_structures_labels_from_file(filepath: str) -> tuple[list[Structure], dict]:
     """
-    Read energies, forces, stresses and magmoms from an external file. 
+    Read energies, forces, stresses and magmoms from an external file.
     Return list of structures and dict with results.
     """
     basename = os.path.basename(str(filepath))
@@ -80,7 +80,7 @@ def get_structures_labels_from_file(filepath: str) -> tuple[list[Structure], dic
 
 def get_structures_labels_from_files(filepaths) -> tuple[list[Structure], dict]:
     """
-    Read energies, forces, stresses and magmoms from an external file. 
+    Read energies, forces, stresses and magmoms from an external file.
     Return list of structures and dict with results.
     """
     for i, path in enumerate(list_strings(filepaths)):
@@ -96,4 +96,4 @@ def get_structures_labels_from_files(filepaths) -> tuple[list[Structure], dict]:
     #for s in structures: print(s)
     #for k, v in labels.items(): print(k, v)
 
-    return structures, labels
+    return structures, labels

pyproject.toml

@@ -60,9 +60,10 @@ dependencies = [
     "phonopy<=2.31.2",
     "plotly",
     "pydispatcher>=2.0.5",
-    "pymatgen",
     #"pymatgen==v2024.10.29",
-    "monty==v2024.10.21",
+    #"monty==v2024.10.21",
+    "pymatgen",
+    "monty",
     "pyyaml>=3.11",
     "scipy",
     "seaborn",

requirements.txt

@@ -11,9 +11,10 @@ pandas
 numpy<2.0.0
 sympy
 spglib
-pymatgen
 #pymatgen==v2024.10.29
-monty==v2024.10.21
+#monty==v2024.10.21
+pymatgen
+monty
 netCDF4
 matplotlib
 seaborn

setup.py

@@ -156,9 +156,10 @@ def cleanup():
     "numpy<2.0.0",
     "scipy",
     "spglib",
-    "pymatgen",
     #"pymatgen==v2024.10.29",
-    "monty==v2024.10.21",
+    #"monty==v2024.10.21",
+    "pymatgen",
+    "monty",
     "netCDF4",
     "matplotlib",
     "seaborn",