From 96ffcffbca06f06bc0c65a4eda12afc9cc757374 Mon Sep 17 00:00:00 2001
From: Matteo Giantomassi <gmatteo@gmail.com>
Date: Sat, 11 Jan 2025 23:58:38 +0100
Subject: [PATCH] Try to remove pymatgen/monty pins

---
 abipy/ml/extxyz_generator.py | 2 +-
 abipy/ml/tools.py            | 8 ++++----
 pyproject.toml               | 5 +++--
 requirements.txt             | 5 +++--
 setup.py                     | 5 +++--
 5 files changed, 14 insertions(+), 11 deletions(-)

diff --git a/abipy/ml/extxyz_generator.py b/abipy/ml/extxyz_generator.py
index ce7a37fdb..36ece9032 100644
--- a/abipy/ml/extxyz_generator.py
+++ b/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.
 
diff --git a/abipy/ml/tools.py b/abipy/ml/tools.py
index 5fa5bcb4b..ace9946ef 100644
--- a/abipy/ml/tools.py
+++ b/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
\ No newline at end of file
+    return structures, labels
diff --git a/pyproject.toml b/pyproject.toml
index 8290ce142..7fc2761d7 100644
--- a/pyproject.toml
+++ b/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",
diff --git a/requirements.txt b/requirements.txt
index 30913579c..255428848 100644
--- a/requirements.txt
+++ b/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
diff --git a/setup.py b/setup.py
index fb4fdcaab..c937bfac8 100755
--- a/setup.py
+++ b/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",