diff --git a/build_requirements.txt b/build_requirements.txt index 35f6955..ac94282 100644 --- a/build_requirements.txt +++ b/build_requirements.txt @@ -1,5 +1,6 @@ pip setuptools>=42 +jinja2 libcasm-configuration>=2.0a4 numpy opt-einsum diff --git a/casm/bset/cluster_functions/_basis_function_specs.py b/casm/bset/cluster_functions/_basis_function_specs.py index 7de3bb4..b08ecf1 100644 --- a/casm/bset/cluster_functions/_basis_function_specs.py +++ b/casm/bset/cluster_functions/_basis_function_specs.py @@ -65,7 +65,7 @@ def __init__( """ self.dofs: Optional[list[str]] = dofs - """Optional[list[str]]: An array of string of dof type names that should be \ + """Optional[list[str]]: An array of string of dof type names that should be used to construct basis functions. The default value is all DoF types included in the prim. @@ -79,7 +79,7 @@ def __init__( :py:data:`~casm.bset.BasisFunctionSpecs.orbit_branch_max_poly_order` is ``max(3, cluster_size)``. - See the \ + See the :py:data:`~casm.bset.BasisFunctionSpecs.orbit_branch_max_poly_order` documentation for further details. """ @@ -110,7 +110,7 @@ def __init__( """ self.param_pack_type: str = param_pack_type - """str: Controls the implementation used for evaluating the cluster expansion \ + """str: Controls the implementation used for evaluating the cluster expansion basis functions. Options are “default” or “diff”, which enables fadbad automatic differentiating. diff --git a/pyproject.toml b/pyproject.toml index c6ccd18..6774bcb 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,6 +22,7 @@ classifiers = [ "Topic :: Scientific/Engineering", ] dependencies = [ + "jinja2", "libcasm-configuration>=2.0a4", "numpy", "opt-einsum",