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support optional data_path args #451

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support optional data_path args #451

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6cde304
support optional `data_path` args
PythonFZ Jun 5, 2025
82d9b2e
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 5, 2025
6802ccd
Merge branch 'main' into 435-apax-node-provide-data-path-without-copy…
M-R-Schaefer Sep 16, 2025
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42 changes: 33 additions & 9 deletions apax/nodes/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -47,9 +47,12 @@ class Apax(ApaxBase):
verbosity of logging during training
"""

data: list[ase.Atoms] = zntrack.deps()
data: list[ase.Atoms] | None = zntrack.deps()
data_path: str | pathlib.Path | None = zntrack.deps_path(None)

config: str = zntrack.params_path()
validation_data: list[ase.Atoms] = zntrack.deps()
validation_data: list[ase.Atoms] | None = zntrack.deps()
validation_data_path: str | pathlib.Path | None = zntrack.deps_path(None)
model: t.Optional[ApaxBase] = zntrack.deps(None)
nl_skin: float = zntrack.params(0.5)
log_level: str = zntrack.params("info")
Expand All @@ -61,15 +64,29 @@ class Apax(ApaxBase):

metrics: dict = zntrack.metrics()

def __post_init__(self):
super().__post_init__()

if self.data is not None and self.data_path is not None:
raise ValueError("You can either provide `data` or `data_path`, not both.")
if self.validation_data is not None and self.validation_data_path is not None:
raise ValueError(
"You can either provide `validation_data` or `validation_data_path`, not both."
)

@property
def parameter(self) -> dict:
parameter = yaml.safe_load(self.state.fs.read_text(self.config))

custom_parameters = {
"directory": self.model_directory.as_posix(),
"experiment": "",
"train_data_path": self.train_data_file.as_posix(),
"val_data_path": self.validation_data_file.as_posix(),
"train_data_path": self.train_data_file.as_posix()
if self.data is None
else self.data_path,
"val_data_path": self.validation_data_file.as_posix()
if self.validation_data is None
else self.validation_data_path,
}

if self.model is not None:
Expand Down Expand Up @@ -98,11 +115,18 @@ def run(self):
"""Primary method to run which executes all steps of the model training"""

if not self.state.restarted:
train_db = znh5md.IO(self.train_data_file.as_posix())
train_db.extend(self.data)

val_db = znh5md.IO(self.validation_data_file.as_posix())
val_db.extend(self.validation_data)
if self.data is not None:
train_db = znh5md.IO(self.train_data_file.as_posix())
train_db.extend(self.data)
else:
self.train_data_file.write_text(f"Using {self.data_path} instead")
if self.validation_data is not None:
val_db = znh5md.IO(self.validation_data_file.as_posix())
val_db.extend(self.validation_data)
else:
self.validation_data_file.write_text(
f"Using {self.validation_data_path} instead"
)

csv_path = self.model_directory / "log.csv"
if self.state.restarted and csv_path.is_file():
Expand Down
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