simplified, working?

Author: wpbonelli

docs/examples/attrs_demo.py

@@ -3,164 +3,135 @@
 # This example demonstrates a tentative `attrs`-based object model.
 
 from pathlib import Path
-from typing import List, Literal, Optional, Union
+from typing import Any, List, Literal, NamedTuple, Optional
 
-# ## GWF IC
 import numpy as np
 from attr import asdict, define, field, fields_dict
 from cattr import Converter
+from flopy.discretization import StructuredGrid
 from numpy.typing import NDArray
-
-# We can define block classes where variable descriptions become
-# the variable's docstring. Ideally we can come up with a Python
-# input specification that is equivalent to (and convertible to)
-# the original MF6 input specification, while knowing as little
-# as possible about the MF6 input format; but anything we can't
-# get rid of can go in field `metadata`.
+from xarray import Dataset, DataTree
 
 
 @define
-class Options:
+class GwfIc:
+    strt: NDArray[np.float64] = field(
+        metadata={"block": "packagedata", "shape": "(nodes)"}
+    )
     export_array_ascii: bool = field(
-        default=False,
-        metadata={"longname": "export array variables to netcdf output files"},
+        default=False, metadata={"block": "options"}
     )
-    """
-    keyword that specifies input griddata arrays should be
-    written to layered ascii output files.
-    """
-
     export_array_netcdf: bool = field(
-        default=False, metadata={"longname": "starting head"}
+        default=False,
+        metadata={"block": "options"},
     )
-    """
-    keyword that specifies input griddata arrays should be
-    written to the model output netcdf file.
-    """
-
 
-# Eventually we may be able to take advantage of NumPy
-# support for shape parameters:
-# https://github.com/numpy/numpy/issues/16544
-#
-# We can still take advantage of type parameters.
+    def __attrs_post_init__(self):
+        # TODO: setup attributes for blocks?
+        self.data = DataTree(Dataset({"strt": self.strt}), name="ic")
 
 
 @define
-class PackageData:
-    strt: NDArray[np.float64] = field(
-        metadata={"longname": "starting head", "shape": ("nodes")}
+class GwfOc:
+    @define
+    class Format:
+        columns: int
+        width: int
+        digits: int
+        format: Literal["exponential", "fixed", "general", "scientific"]
+
+    periods: List[List[tuple]] = field(
+        metadata={"block": "perioddata"}
+    )
+    budget_file: Optional[Path] = field(
+        default=None, metadata={"block": "options"}
+    )
+    budget_csv_file: Optional[Path] = field(
+        default=None, metadata={"block": "options"}
+    )
+    head_file: Optional[Path] = field(
+        default=None, metadata={"block": "options"}
+    )
+    printhead: Optional[Format] = field(
+        default=None, metadata={"block": "options"}
     )
-    """
-    is the initial (starting) head---that is, head at the
-    beginning of the GWF Model simulation.  STRT must be specified for
-    all simulations, including steady-state simulations. One value is
-    read for every model cell. For simulations in which the first stress
-    period is steady state, the values used for STRT generally do not
-    affect the simulation (exceptions may occur if cells go dry and (or)
-    rewet). The execution time, however, will be less if STRT includes
-    hydraulic heads that are close to the steady-state solution.  A head
-    value lower than the cell bottom can be provided if a cell should
-    start as dry.
-    """
-
-
-# Putting it all together:
-
-
-@define
-class GwfIc:
-    options: Options = field()
-    packagedata: PackageData = field()
-
-
-# ## GWF OC
-#
-# The output control package has a more complicated variable structure.
-# Below docstrings/descriptions are omitted for space-saving.
-
-
-@define
-class Format:
-    columns: int = field()
-    width: int = field()
-    digits: int = field()
-    format: Literal["exponential", "fixed", "general", "scientific"] = field()
-
-
-@define
-class Options:
-    budget_file: Optional[Path] = field(default=None)
-    budget_csv_file: Optional[Path] = field(default=None)
-    head_file: Optional[Path] = field(default=None)
-    printhead: Optional[Format] = field(default=None)
-
-
-# It's awkward to have single-parameter classes, but
-# it's the only way I got `cattrs` to distinguish a
-# number of choices with the same shape in a union
-# like `OCSetting`. There may be a better way.
-
-
-@define
-class All:
-    all: bool = field()
-
-
-@define
-class First:
-    first: bool = field()
 
 
 @define
-class Last:
-    last: bool = field()
-
+class GwfDis:
+    nlay: int = field(metadata={"block": "dimensions"})
+    ncol: int = field(metadata={"block": "dimensions"})
+    nrow: int = field(metadata={"block": "dimensions"})
+    delr: NDArray[np.float64] = field(
+        metadata={"block": "griddata", "shape": "(ncol,)"}
+    )
+    delc: NDArray[np.float64] = field(
+        metadata={"block": "griddata", "shape": "(nrow,)"}
+    )
+    top: NDArray[np.float64] = field(
+        metadata={"block": "griddata", "shape": "(ncol, nrow)"}
+    )
+    botm: NDArray[np.float64] = field(
+        metadata={"block": "griddata", "shape": "(ncol, nrow, nlay)"}
+    )
+    idomain: NDArray[np.float64] = field(
+        metadata={"block": "griddata", "shape": "(ncol, nrow, nlay)"}
+    )
+    length_units: str = field(default=None, metadata={"block": "options"})
+    nogrb: bool = field(default=False, metadata={"block": "options"})
+    xorigin: float = field(default=None, metadata={"block": "options"})
+    yorigin: float = field(default=None, metadata={"block": "options"})
+    angrot: float = field(default=None, metadata={"block": "options"})
+    export_array_netcdf: bool = field(
+        default=False, metadata={"block": "options"}
+    )
 
-@define
-class Steps:
-    steps: List[int] = field()
+    def __attrs_post_init__(self):
+        self.data = DataTree(
+            Dataset(
+                {
+                    "nlay": self.nlay,
+                    "ncol": self.ncol,
+                    "nrow": self.nrow,
+                    "delr": self.delr,
+                    "delc": self.delc,
+                    "top": self.top,
+                    "botm": self.botm,
+                    "idomain": self.idomain,
+                }
+            ),
+            name="dis",
+        )
+        # TODO: check for parent and update dimensions
+        # then try to realign any existing packages?
 
 
 @define
-class Frequency:
-    frequency: int = field()
+class Gwf:
+    dis: GwfDis = field()
+    ic: GwfIc = field()
 
+    def __attrs_post_init__(self):
+        self.data = DataTree.from_dict(
+            {"/dis": self.dis, "/ic": self.ic}, name="gwf"
+        )
+        self.grid = StructuredGrid(**asdict(self.dis))
 
-PrintSave = Literal["print", "save"]
-RType = Literal["budget", "head"]
-OCSetting = Union[All, First, Last, Steps, Frequency]
+    @ic.validator
+    def _check_dims(self, attribute, value):
+        assert value.strt.shape == (
+            self.dis.nlay * self.dis.nrow * self.dis.ncol
+        )
 
 
-@define
-class OutputControlData:
-    printsave: PrintSave = field()
-    rtype: RType = field()
-    ocsetting: OCSetting = field()
-
-    @classmethod
-    def from_tuple(cls, t):
-        t = list(t)
-        printsave = t.pop(0)
-        rtype = t.pop(0)
-        ocsetting = {
-            "all": All,
-            "first": First,
-            "last": Last,
-            "steps": Steps,
-            "frequency": Frequency,
-        }[t.pop(0).lower()](t)
-        return cls(printsave, rtype, ocsetting)
-
-
-Period = List[OutputControlData]
-Periods = List[Period]
+# We can define a package with some data.
 
 
-@define
-class GwfOc:
-    options: Options = field()
-    periods: Periods = field()
+oc = GwfOc(
+    budget_file="some/file/path.cbc",
+    periods=[[("print", "budget", "steps", 1, 3, 5)]]
+)
+assert isinstance(oc.budget_file, str)  # TODO path
 
 
 # We now set up a `cattrs` converter to convert an unstructured
@@ -169,63 +140,19 @@ class GwfOc:
 converter = Converter()
 
 
-# Register a hook for the `OutputControlData.from_tuple` method.
-# MODFLOW 6 defines records as tuples, from which we'll need to
-# instantiate objects.
-
-
-def output_control_data_hook(value, _) -> OutputControlData:
-    return OutputControlData.from_tuple(value)
-
-
-converter.register_structure_hook(OutputControlData, output_control_data_hook)
-
-
-# We can inspect the input specification with `attrs` machinery.
-
-
-spec = fields_dict(OutputControlData)
-assert len(spec) == 3
-
-ocsetting = spec["ocsetting"]
-assert ocsetting.type is OCSetting
-
-
-# We can define a block with some data.
-
-
-options = Options(
-    budget_file="some/file/path.cbc",
-)
-assert isinstance(options.budget_file, str)  # TODO path
-assert len(asdict(options)) == 4
-
-
-# We can load a record from a tuple.
-
-
-ocdata = OutputControlData.from_tuple(("print", "budget", "steps", 1, 3, 5))
-assert ocdata.printsave == "print"
-assert ocdata.rtype == "budget"
-assert ocdata.ocsetting == Steps([1, 3, 5])
-
-
 # We can load the full package from an unstructured dictionary,
 # as would be returned by a separate IO layer in the future.
 # (Either hand-written or using e.g. lark.)
 
-
 gwfoc = converter.structure(
     {
-        "options": {
-            "budget_file": "some/file/path.cbc",
-            "head_file": "some/file/path.hds",
-            "printhead": {
-                "columns": 1,
-                "width": 10,
-                "digits": 8,
-                "format": "scientific",
-            },
+        "budget_file": "some/file/path.cbc",
+        "head_file": "some/file/path.hds",
+        "printhead": {
+            "columns": 1,
+            "width": 10,
+            "digits": 8,
+            "format": "scientific",
         },
         "periods": [
             [
@@ -236,11 +163,9 @@ def output_control_data_hook(value, _) -> OutputControlData:
     },
     GwfOc,
 )
-assert gwfoc.options.budget_file == Path("some/file/path.cbc")
-assert gwfoc.options.printhead.width == 10
-assert gwfoc.options.printhead.format == "scientific"
+assert gwfoc.budget_file == Path("some/file/path.cbc")
+assert gwfoc.printhead.width == 10
+assert gwfoc.printhead.format == "scientific"
 period = gwfoc.periods[0]
 assert len(period) == 2
-assert period[0] == OutputControlData.from_tuple(
-    ("print", "budget", "steps", 1, 3, 5)
-)
+assert period[0] == ("print", "budget", "steps", 1, 3, 5)

pyproject.toml

@@ -43,6 +43,7 @@ dependencies = [
     "numpy>=1.20.3",
     "pandas>=2.0.0",
     "toml>=0.10",
+    "xarray"
 ]
 dynamic = ["version"]