Fix pip install command in fine_tuning.ipynb (#208)

* Update fine_tuning.ipynb * fix wrong Returns: section in EquationOfState.fit doc str * change EquationOfState.get_bulk_modulus exception type on bad unit to ValueError --------- Co-authored-by: Janosh Riebesell <[email protected]>
CederGroupHub · Oct 16, 2024 · d3e0160 · d3e0160
1 parent 4b0c566
commit d3e0160
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Showing 4 changed files with 11 additions and 15 deletions.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -4,7 +4,7 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.6.5
+    rev: v0.6.9
     hooks:
       - id: ruff
         args: [--fix]
@@ -13,7 +13,7 @@ repos:
         types_or: [python, jupyter]
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v5.0.0
     hooks:
       - id: check-case-conflict
       - id: check-symlinks
@@ -48,7 +48,7 @@ repos:
           - svelte
 
   - repo: https://github.com/pre-commit/mirrors-eslint
-    rev: v9.10.0
+    rev: v9.12.0
     hooks:
       - id: eslint
         types: [file]

diff --git a/chgnet/graph/converter.py b/chgnet/graph/converter.py
@@ -273,11 +273,7 @@ def set_isolated_atom_response(
         """Set the graph converter's response to isolated atom graph
         Args:
             on_isolated_atoms ('ignore' | 'warn' | 'error'): how to handle Structures
-                with isolated atoms.
-                Default = 'error'.
-
-        Returns:
-            None
+                with isolated atoms. Default = 'error'.
         """
         self.on_isolated_atoms = on_isolated_atoms
 

diff --git a/chgnet/model/dynamics.py b/chgnet/model/dynamics.py
@@ -814,9 +814,6 @@ def fit(
             verbose (bool): Whether to print the output of the ASE optimizer.
                 Default = False
             **kwargs: Additional parameters for the optimizer.
-
-        Returns:
-            Bulk Modulus (float)
         """
         if isinstance(atoms, Atoms):
             atoms = AseAtomsAdaptor.get_structure(atoms)
@@ -848,15 +845,18 @@ def fit(
         self.bm.fit()
         self.fitted = True
 
-    def get_bulk_modulus(self, unit: str = "eV/A^3") -> float:
+    def get_bulk_modulus(self, unit: Literal["eV/A^3", "GPa"] = "eV/A^3") -> float:
         """Get the bulk modulus of from the fitted Birch-Murnaghan equation of state.
 
         Args:
             unit (str): The unit of bulk modulus. Can be "eV/A^3" or "GPa"
                 Default = "eV/A^3"
 
         Returns:
-            Bulk Modulus (float)
+            float: Bulk Modulus
+
+        Raises:
+            ValueError: If the equation of state is not fitted.
         """
         if self.fitted is False:
             raise ValueError(
@@ -866,7 +866,7 @@ def get_bulk_modulus(self, unit: str = "eV/A^3") -> float:
             return self.bm.b0
         if unit == "GPa":
             return self.bm.b0_GPa
-        raise NotImplementedError("unit has to be eV/A^3 or GPa")
+        raise ValueError("unit has to be eV/A^3 or GPa")
 
     def get_compressibility(self, unit: str = "A^3/eV") -> float:
         """Get the bulk modulus of from the fitted Birch-Murnaghan equation of state.

diff --git a/examples/fine_tuning.ipynb b/examples/fine_tuning.ipynb
@@ -19,7 +19,7 @@
     "    from chgnet.model import CHGNet\n",
     "except ImportError:\n",
     "    # install CHGNet (only needed on Google Colab or if you didn't install CHGNet yet)\n",
-    "    !pip install chgnet."
+    "    !pip install chgnet"
    ]
   },
   {