fixed pymatgen minimum dependencies

wolearyc · Oct 2, 2024 · 8d16c9b · 8d16c9b
1 parent 4984f65
commit 8d16c9b
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Showing 4 changed files with 27 additions and 15 deletions.
diff --git a/= b/=
diff --git a/deps/pymatgen_requirements.txt b/deps/pymatgen_requirements.txt
@@ -1,11 +1,17 @@
 matplotlib >= 3.7.0 # min recommended
+mpmath >= 1.2.0
 pandas >= 2.0.0 # min recommended
-pillow >= 8.3.2 # min recommended
-pymatgen >= 2022.2.10;python_version=='3.10' # min recommended
-pymatgen >= 2022.2.10;python_version=='3.11' # min recommended
-pymatgen >= 2022.2.10;python_version=='3.12' # min recommended
+pillow >= 8.3.2;python_version=='3.10' and sys_platform=='darwin'  # working
+pillow >= 8.3.2;python_version=='3.10' and sys_platform=='win32'   # working
+pillow >= 8.3.2;python_version=='3.10' and sys_platform=='linux'   # min recommended
+pillow >= 8.3.2;python_version=='3.11' and sys_platform=='darwin'  # min recommended
+pillow >= 10.0.0;python_version=='3.11' and sys_platform=='win32'  # working
+pillow >= 8.3.2;python_version=='3.11' and sys_platform=='linux'   # min recommended
+pillow >= 10.1.0;python_version=='3.12' and sys_platform=='darwin'  # working
+pillow >= 10.1.0;python_version=='3.12' and sys_platform=='win32'  # working
+pillow >= 10.1.0;python_version=='3.12' and sys_platform=='linux'   # min recommended
+pymatgen >= 2024.8.9 # min working
 pyparsing >= 3.0.0 # min working
 ruamel-yaml >= 0.17.2
-sympy >= 1.10;python_version=='3.10' # min working
-sympy >= 1.11;python_version=='3.11' # min working
-sympy >= 1.13.1;python_version=='3.12' # min working
+sympy >= 1.13.3;python_version=='3.12'
+uncertainties >= 3.1.7
diff --git a/pyproject.toml b/pyproject.toml
@@ -47,16 +47,22 @@ torch = [
 ]
 pymatgen = [
     "matplotlib >= 3.7.0", # min recommended
+    "mpmath >= 1.2.0",
     "pandas >= 2.0.0", # min recommended
-    "pillow >= 8.3.2", # min recommended
-    "pymatgen >= 2022.2.10;python_version=='3.10'", # min recommended
-    "pymatgen >= 2022.2.10;python_version=='3.11'", # min recommended
-    "pymatgen >= 2022.2.10;python_version=='3.12'", # min recommended
+    'pillow >= 8.3.2;python_version=="3.10" and sys_platform=="darwin"',  # working
+    'pillow >= 8.3.2;python_version=="3.10" and sys_platform=="win32"',   # working
+    'pillow >= 8.3.2;python_version=="3.10" and sys_platform=="linux"',   # min recommended
+    'pillow >= 8.3.2;python_version=="3.11" and sys_platform=="darwin"',  # min recommended
+    'pillow >= 10.0.0;python_version=="3.11" and sys_platform=="win32"',  # working
+    'pillow >= 8.3.2;python_version=="3.11" and sys_platform=="linux"',   # min recommended
+    'pillow >= 10.1.0;python_version=="3.12" and sys_platform=="darwin"',  # working
+    'pillow >= 10.1.0;python_version=="3.12" and sys_platform=="win32"',  # working
+    'pillow >= 10.1.0;python_version=="3.12" and sys_platform=="linux"',   # min recommended
+    "pymatgen >= 2024.8.9", # min working
     "pyparsing >= 3.0.0", # min working
     "ruamel-yaml >= 0.17.2",
-    "sympy >= 1.10;python_version=='3.10'", # min working
-    "sympy >= 1.11;python_version=='3.11'", # min working
-    "sympy >= 1.13.1;python_version=='3.12'", # min working
+    'sympy >= 1.13.3;python_version=="3.12"',
+    "uncertainties >= 3.1.7",
 ]
 
 [project.urls]

diff --git a/test/tests/torch/test_gnn.py b/test/tests/torch/test_gnn.py
@@ -190,7 +190,7 @@ def test_calc_polarizabilities(
         forward = polarizability_vectors_to_tensors(forward.detach().clone()).numpy()
         calc = model.calc_polarizabilities(batch_positions.detach().clone().numpy())
 
-        assert np.allclose(forward, calc)
+        assert np.allclose(forward, calc, atol=1e-6)
 
 
 @pytest.mark.parametrize(