From a01c01f2c39ff735d5711de963d6c14bf6e5dd2a Mon Sep 17 00:00:00 2001 From: Miles Date: Tue, 15 Oct 2024 21:44:04 -0400 Subject: [PATCH 1/3] Update fine_tuning.ipynb --- examples/fine_tuning.ipynb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/fine_tuning.ipynb b/examples/fine_tuning.ipynb index ac4df485..718c6bae 100644 --- 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" ] }, { From 28e3fbad8865175d3b164b35e44c4735796818a7 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Wed, 16 Oct 2024 06:00:42 -0400 Subject: [PATCH 2/3] fix wrong Returns: section in EquationOfState.fit doc str --- chgnet/graph/converter.py | 6 +----- chgnet/model/dynamics.py | 3 --- 2 files changed, 1 insertion(+), 8 deletions(-) diff --git a/chgnet/graph/converter.py b/chgnet/graph/converter.py index 89276a98..9c1ac3bf 100644 --- 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 index 92b7d605..45cc9e4b 100644 --- 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) From e9c1b3c85d4610d1a479d19c0afac3f6736d23b2 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Wed, 16 Oct 2024 06:01:38 -0400 Subject: [PATCH 3/3] change EquationOfState.get_bulk_modulus exception type on bad unit to ValueError --- .pre-commit-config.yaml | 6 +++--- chgnet/model/dynamics.py | 9 ++++++--- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index a0de1493..5f0a13d2 100644 --- 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/model/dynamics.py b/chgnet/model/dynamics.py index 45cc9e4b..dd63b26d 100644 --- a/chgnet/model/dynamics.py +++ b/chgnet/model/dynamics.py @@ -845,7 +845,7 @@ 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: @@ -853,7 +853,10 @@ def get_bulk_modulus(self, unit: str = "eV/A^3") -> float: 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( @@ -863,7 +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.