diff --git a/pyproject.toml b/pyproject.toml index 85cf106..6f3c474 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,7 @@ [project] name = "matcalc" authors = [ + { name = "Runze Liu", email = "rul048@ucsd.edu" }, { name = "Eliott Liu", email = "elliottliu17@gmail.com" }, { name = "Janosh Riebesell", email = "janosh@lbl.gov" }, { name = "Ji Qi", email = "j1qi@ucsd.edu" }, @@ -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 index 4190616..439c065 100644 --- 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