update pyproject

FrederikLizakJohansen · Sep 13, 2024 · 76cb16e · 76cb16e
1 parent 8365c3a
commit 76cb16e
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Showing 3 changed files with 35 additions and 16 deletions.
diff --git a/.readthedocs.yaml b/.readthedocs.yaml
@@ -9,7 +9,7 @@ version: 2
 build:
   os: ubuntu-22.04
   tools:
-    python: "3.10"
+    python: "3.7"
     # You can also specify other tool versions:
     # nodejs: "19"
     # rust: "1.64"

diff --git a/debyecalculator/debye_calculator.py b/debyecalculator/debye_calculator.py
@@ -49,7 +49,11 @@
 from functools import partial
 from tqdm.auto import tqdm
 
-from pymatgen.core import Structure
+try:
+    from pymatgen.core import Structure
+    pymatgen_available = True
+except ImportError:
+    pymatgen_available = False
 
 # NamedTuple definitions
 StructureTuple = namedtuple('StructureTuple', 'elements size occupancy xyz triu_indices unique_inverse unique_form_factors form_avg_sq structure_inverse')
@@ -61,18 +65,31 @@
 
 ArrayLike = Union[np.ndarray, torch.Tensor]
 IntArrayLike = Union[List[int], np.ndarray, torch.Tensor]
-StructureSourceType = Union[
-    Tuple[List[str], ArrayLike],
-    Tuple[IntArrayLike, ArrayLike],
-    List[Tuple[List[str], ArrayLike]],
-    List[Tuple[IntArrayLike, ArrayLike]],
-    str,
-    List[str],
-    Atoms,
-    List[Atoms],
-    Structure,
-    List[Structure],
-]
+
+if pymatgen_available:
+    StructureSourceType = Union[
+        Tuple[List[str], ArrayLike],
+        Tuple[IntArrayLike, ArrayLike],
+        List[Tuple[List[str], ArrayLike]],
+        List[Tuple[IntArrayLike, ArrayLike]],
+        str,
+        List[str],
+        Atoms,
+        List[Atoms],
+        Structure,
+        List[Structure],
+    ]
+else:
+    StructureSourceType = Union[
+        Tuple[List[str], ArrayLike],
+        Tuple[IntArrayLike, ArrayLike],
+        List[Tuple[List[str], ArrayLike]],
+        List[Tuple[IntArrayLike, ArrayLike]],
+        str,
+        List[str],
+        Atoms,
+        List[Atoms],
+    ]
 
 class DebyeCalculator:
     """

diff --git a/pyproject.toml b/pyproject.toml
@@ -18,7 +18,7 @@ packages = [
 ]
 
 [tool.poetry.dependencies]
-python = "^3.10,<3.12"
+python = "^3.7,<3.12"
 numpy = [
   {version = "^1.21.5", python = "3.7"},
   {version = "^1.24.3", python = "3.8"},
@@ -31,7 +31,9 @@ matplotlib = [
 pyyaml = "^6.0.1"
 tqdm = "^4.66.1"
 ase = "^3.22.1,<3.23.0"
-pymatgen = ">=2020.0.0,<2024.9.10"
+pymatgen = [
+  {version = ">=2020.0.0,<2024.9.10", python = "^3.10"}
+]
 notebook = "^6.4.1"
 ipywidgets = "^8.0.3"
 scipy = [