Merge branch 'main' into dependabot/bundler/docs/rexml-3.3.3

materialsvirtuallab · Sep 5, 2024 · 9dce4f0 · 9dce4f0
2 parents a9f4cb1 + e5302aa
commit 9dce4f0
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diff --git a/pyproject.toml b/pyproject.toml
@@ -1,6 +1,7 @@
 [project]
 name = "matcalc"
 authors = [
+    { name = "Runze Liu", email = "[email protected]" },
     { name = "Eliott Liu", email = "[email protected]" },
     { name = "Janosh Riebesell", email = "[email protected]" },
     { name = "Ji Qi", email = "[email protected]" },
@@ -35,11 +36,11 @@ classifiers = [
     "Topic :: Scientific/Engineering :: Physics",
     "Topic :: Software Development :: Libraries :: Python Modules",
 ]
-dependencies = ["ase>=3.23.0", "joblib", "phonopy", "pymatgen"]
+dependencies = ["ase>=3.23.0", "joblib", "phonopy", "pymatgen", "numpy<2.0.0"]
 version = "0.0.4"
 
 [project.optional-dependencies]
-models = ["chgnet>=0.3.8", "mace-torch>=0.3.6", "matgl>=0.9.0", "sevenn>=0.9.3"]
+models = ["chgnet>=0.3.8", "mace-torch>=0.3.6", "matgl>=1.0.0", "sevenn>=0.9.3", "dgl<=2.1.0", "torch<=2.2.1"]
 
 [tool.setuptools]
 packages = ["matcalc"]

diff --git a/requirements.txt b/requirements.txt
@@ -4,3 +4,4 @@ joblib==1.3.1
 phonopy==2.20.0
 scikit-learn>=1.3.0
 seekpath==2.1.0
+numpy==1.26.4