write the quickstart simulation! not yet correctly.. (#154)

still need to reformulate tdis perioddata like oc, since we extracted separate arrays for tdis in the same way. but we can now call write() on a simulation. and I think it's close.

Author: wpbonelli

flopy4/mf6/component.py

@@ -38,9 +38,18 @@ class Component(ABC, MutableMapping):
 
     @property
     def path(self) -> Path:
+        """Get the path to the component's input file."""
         return Path.cwd() / self.filename
 
-    def _default_filename(self) -> str:
+    def default_filename(self) -> str:
+        """
+        Generate a default filename for the component.
+        By default, this is the component's name then
+        the class name in lowercase, separated by dot.
+
+        Override this method in subclasses to provide
+        a custom default filename.
+        """
         name = self.name  # type: ignore
         cls_name = self.__class__.__name__.lower()
         return f"{name}.{cls_name}"
@@ -50,10 +59,6 @@ def __attrs_init_subclass__(cls):
         COMPONENTS[cls.__name__.lower()] = cls
         cls.dfn = cls.get_dfn()
 
-    def __attrs_post_init__(self):
-        if not self.filename:
-            self.filename = self._default_filename()
-
     def __getitem__(self, key):
         return self.children[key]  # type: ignore
 
@@ -89,12 +94,21 @@ def get_dfn(cls) -> Dfn:
             **blocks,
         )
 
+    def _preio(self, format: str) -> None:
+        """Place for any pre-IO setup"""
+        if not self.filename:
+            self.filename = self.default_filename()
+
     def load(self, format: str) -> None:
+        """Load the component from an input file."""
+        self._preio(format=format)
         self._load(format=format)
         for child in self.children.values():  # type: ignore
-            child.load(format)
+            child.load(format=format)
 
     def write(self, format: str) -> None:
+        """Write the component to an input file."""
+        self._preio(format=format)
         self._write(format=format)
         for child in self.children.values():  # type: ignore
-            child.write(format)
+            child.write(format=format)

flopy4/mf6/context.py

@@ -12,6 +12,7 @@ class Context(Component, ABC):
     workspace: Path = field(default=None)
 
     def __attrs_post_init__(self):
+        super().__attrs_post_init__()
         if self.workspace is None:
             self.workspace = Path.cwd()
 

flopy4/mf6/filters.py

@@ -95,7 +95,7 @@ def array_chunks(value: xr.DataArray, chunks: Mapping[Hashable, int] | None = No
                     }
         value = value.chunk(chunks)
     for chunk in value.data.blocks:
-        yield chunk.compute()
+        yield np.squeeze(chunk.compute())
 
 
 def array2string(value: NDArray) -> str:
@@ -112,6 +112,7 @@ def array2string(value: NDArray) -> str:
     if value.ndim == 1:
         # add an axis to 1d arrays so np.savetxt writes elements on 1 line
         value = value[None]
+    value = np.atleast_1d(value)
     format = (
         "%d"
         if np.issubdtype(value.dtype, np.integer)

flopy4/mf6/gwf/dis.py

@@ -76,6 +76,7 @@ class Dis(Package):
 
     def __attrs_post_init__(self):
         self.nnodes = self.ncol * self.nrow * self.nlay
+        super().__attrs_post_init__()
 
     def to_grid(self) -> StructuredGrid:
         """

flopy4/mf6/model.py

@@ -7,4 +7,5 @@
 
 @xattree
 class Model(Component, ABC):
-    pass
+    def default_filename(self) -> str:
+        return f"{self.name}.nam"  # type: ignore

flopy4/mf6/package.py

@@ -7,4 +7,7 @@
 
 @xattree
 class Package(Component, ABC):
-    pass
+    def default_filename(self) -> str:
+        name = self.parent.name if self.parent else self.name  # type: ignore
+        cls_name = self.__class__.__name__.lower()
+        return f"{name}.{cls_name}"

flopy4/mf6/simulation.py

@@ -30,6 +30,7 @@ class Simulation(Context):
     filename: str = field(default="mfsim.nam", init=False)
 
     def __attrs_post_init__(self):
+        super().__attrs_post_init__()
         if self.filename != "mfsim.nam":
             warn(
                 "Simulation filename must be 'mfsim.nam'.",

flopy4/mf6/templates/blocks.jinja

@@ -1,7 +1,7 @@
 {% import 'macros.jinja' as macros with context %}
 {% for block_name, block_ in (dfn|dict_blocks).items() %}
 BEGIN {{ block_name.upper() }}
-{% for field in block_.values() -%}
+{% for field in block_.values() if (field|field_value) is not none -%}
 {{ macros.field(field) }}
 {%- endfor %}
 END {{ block_name.upper() }}

flopy4/mf6/templates/macros.jinja

@@ -62,7 +62,7 @@ this macro receives the block definition. from that
 it looks up the value of the one variable with the
 same name as the block, which custom converter has
 made sure exists in a sparse dict representation of
-an array. we need to spin this out into a block for
+an array. we need to expand this into a block for
 each stress period.
 #}
 {% set dict = data[block_name] %}

test/conftest.py

@@ -1,5 +1,7 @@
 from pathlib import Path
 
+pytest_plugins = ["modflow_devtools.fixtures"]
+
 PROJ_ROOT_PATH = Path(__file__).parents[1]
 DOCS_PATH = PROJ_ROOT_PATH / "docs"
 EXAMPLES_PATH = DOCS_PATH / "examples"