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Created a new unified flow module for RSS. #203

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Created a new unified flow module for RSS. #203

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52731b1
update rss
YuanbinLiu Nov 7, 2024
2067776
fix minor issues
YuanbinLiu Nov 8, 2024
af79279
fix rss issues
YuanbinLiu Nov 8, 2024
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31 changes: 16 additions & 15 deletions autoplex/auto/phonons/flows.py
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Original file line number Diff line number Diff line change
Expand Up @@ -183,12 +183,12 @@ def make(
structure_list: list[Structure],
mp_ids,
split_ratio: float = 0.4,
f_max: float = 40.0,
force_max: float = 40.0,
pre_xyz_files: list[str] | None = None,
pre_database_dir: str | None = None,
preprocessing_data: bool = True,
apply_data_preprocessing: bool = True,
atomwise_regularization_parameter: float = 0.1,
f_min: float = 0.01, # unit: eV Å-1
force_min: float = 0.01, # unit: eV Å-1
atom_wise_regularization: bool = True,
auto_delta: bool = False,
dft_references: list[PhononBSDOSDoc] | None = None,
Expand All @@ -208,17 +208,17 @@ def make(
split_ratio: float.
Parameter to divide the training set and the test set.
A value of 0.1 means that the ratio of the training set to the test set is 9:1.
f_max: float
Maximally allowed force in the data set.
force_max: float
Maximum allowed force in the dataset.
pre_xyz_files: list[str] or None
names of the pre-database train xyz file and test xyz file.
pre_database_dir: str or None
the pre-database directory.
preprocessing_data: bool
preprocessing the data.
apply_data_preprocessing: bool
Apply data preprocessing.
atomwise_regularization_parameter: float
regularization value for the atom-wise force components.
f_min: float
force_min: float
minimal force cutoff value for atom-wise regularization.
atom_wise_regularization: bool
for including atom-wise regularization.
Expand Down Expand Up @@ -316,17 +316,17 @@ def make(
glue_file_path=self.glue_file_path,
).make(
species_list=isoatoms.output["species"],
isolated_atoms_energies=isoatoms.output["energies"],
isolated_atom_energies=isoatoms.output["energies"],
fit_input=fit_input,
split_ratio=split_ratio,
f_max=f_max,
force_max=force_max,
pre_xyz_files=pre_xyz_files,
pre_database_dir=pre_database_dir,
atomwise_regularization_parameter=atomwise_regularization_parameter,
f_min=f_min,
force_min=force_min,
atom_wise_regularization=atom_wise_regularization,
auto_delta=auto_delta,
preprocessing_data=preprocessing_data,
apply_data_preprocessing=apply_data_preprocessing,
**fit_kwargs,
)
flows.append(add_data_fit)
Expand Down Expand Up @@ -390,16 +390,17 @@ def make(
glue_file_path=self.glue_file_path,
).make(
species_list=isoatoms.output["species"],
isolated_atoms_energies=isoatoms.output["energies"],
isolated_atom_energies=isoatoms.output["energies"],
fit_input=fit_input,
split_ratio=split_ratio,
f_max=f_max,
force_max=force_max,
pre_xyz_files=pre_xyz_files,
pre_database_dir=pre_database_dir,
atomwise_regularization_parameter=atomwise_reg_parameter,
f_min=f_min,
force_min=force_min,
atom_wise_regularization=atom_wise_regularization,
auto_delta=auto_delta,
apply_data_preprocessing=apply_data_preprocessing,
soap=soap_dict,
)
flows.append(loop_data_fit)
Expand Down
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