diff --git a/phono3py/api_phono3py.py b/phono3py/api_phono3py.py index 42b83762..2be91174 100644 --- a/phono3py/api_phono3py.py +++ b/phono3py/api_phono3py.py @@ -2168,7 +2168,11 @@ def save(self, filename="phono3py_params.yaml", settings=None): with open(filename, "w") as w: w.write(str(ph3py_yaml)) - def develop_mlp(self, params: Optional[Union[PypolymlpParams, dict, str]] = None): + def develop_mlp( + self, + params: Optional[Union[PypolymlpParams, dict, str]] = None, + test_size: float = 0.1, + ): """Develop MLP of pypolymlp. Parameters @@ -2176,6 +2180,10 @@ def develop_mlp(self, params: Optional[Union[PypolymlpParams, dict, str]] = None params : PypolymlpParams or dict, optional Parameters for developing MLP. Default is None. When dict is given, PypolymlpParams instance is created from the dict. + test_size : float, optional + Training and test data are splitted by this ratio. test_size=0.1 + means the first 90% of the data is used for training and the rest + is used for test. Default is 0.1. """ if self._mlp_dataset is None: @@ -2189,7 +2197,7 @@ def develop_mlp(self, params: Optional[Union[PypolymlpParams, dict, str]] = None disps = self._mlp_dataset["displacements"] forces = self._mlp_dataset["forces"] energies = self._mlp_dataset["supercell_energies"] - n = int(len(disps) * 0.9) + n = int(len(disps) * (1 - test_size)) train_data = PypolymlpData( displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n] ) @@ -2230,7 +2238,9 @@ def evaluate_mlp(self): self.forces = forces def develop_phonon_mlp( - self, params: Optional[Union[PypolymlpParams, dict, str]] = None + self, + params: Optional[Union[PypolymlpParams, dict, str]] = None, + test_size: float = 0.1, ): """Develop MLP of pypolymlp for fc2. @@ -2239,6 +2249,10 @@ def develop_phonon_mlp( params : PypolymlpParams or dict, optional Parameters for developing MLP. Default is None. When dict is given, PypolymlpParams instance is created from the dict. + test_size : float, optional + Training and test data are splitted by this ratio. test_size=0.1 + means the first 90% of the data is used for training and the rest + is used for test. Default is 0.1. """ if self._phonon_mlp_dataset is None: @@ -2252,7 +2266,7 @@ def develop_phonon_mlp( disps = self._phonon_mlp_dataset["displacements"] forces = self._phonon_mlp_dataset["forces"] energies = self._phonon_mlp_dataset["supercell_energies"] - n = int(len(disps) * 0.9) + n = int(len(disps) * (1 - test_size)) train_data = PypolymlpData( displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n] )