Fea/anywidget periodic table

pyproject.toml

@@ -42,8 +42,8 @@ dependencies = [
     "ase~=3.22",
     "pandas~=2.1",
     "requests~=2.31",
-    "widget_periodictable~=3.1",
     "semver~=3.0",
+    "anywidget~=0.9",
 ]
 
 [project.optional-dependencies]

src/ipyoptimade/subwidgets/_periodic_table/__init__.py

@@ -0,0 +1,132 @@
+import anywidget
+import traitlets as tl
+import pathlib
+import copy
+
+from .utils import CHEMICAL_ELEMENTS, color_as_rgb
+
+
+class PeriodicTableWidget(anywidget.AnyWidget):
+    _esm = pathlib.Path(__file__).parent / "index.js"
+    _css = pathlib.Path(__file__).parent / "style.css"
+
+    selected_elements = tl.Dict({}).tag(sync=True)
+    disabled_elements = tl.List([]).tag(sync=True)
+    display_names_replacements = tl.Dict({}).tag(sync=True)
+    disabled_color = tl.Unicode("gray").tag(sync=True)
+    unselected_color = tl.Unicode("pink").tag(sync=True)
+    states = tl.Int(1).tag(sync=True)
+    selected_colors = tl.List([]).tag(sync=True)
+    border_color = tl.Unicode("#cc7777").tag(sync=True)
+    disabled = tl.Bool(False, help="Enable or disable user changes.").tag(sync=True)
+    width = tl.Unicode("38px").tag(sync=True)
+    allElements = tl.List(CHEMICAL_ELEMENTS).tag(sync=True)
+
+    _STANDARD_COLORS = [
+        "#a6cee3",
+        "#b2df8a",
+        "#fdbf6f",
+        "#6a3d9a",
+        "#b15928",
+        "#e31a1c",
+        "#1f78b4",
+        "#33a02c",
+        "#ff7f00",
+        "#cab2d6",
+        "#ffff99",
+    ]
+
+    def __init__(
+        self,
+        states=1,
+        selected_elements=None,
+        disabled_elements=None,
+        disabled_color=None,
+        unselected_color=None,
+        selected_colors=[],
+        border_color=None,
+        width=None,
+        layout=None,
+        *args,
+        **kwargs,
+    ):
+        super().__init__(*args, **kwargs)
+        self.states = states if states else 1
+        self.selected_elements = selected_elements if selected_elements else {}
+        self.disabled_elements = disabled_elements if disabled_elements else []
+        self.disabled_color = disabled_color if disabled_color else "gray"
+        self.unselected_color = unselected_color if unselected_color else "pink"
+        self.selected_colors = (
+            selected_colors if selected_colors else self._STANDARD_COLORS
+        )
+        self.border_color = border_color if border_color else "#cc7777"
+        self.width = width if width else "38px"
+
+        if layout is not None:
+            self.layout = layout
+
+        if len(selected_colors) < states:
+            self.selected_colors = selected_colors + self._STANDARD_COLORS * (
+                1 + (states - len(selected_colors)) // len(self._STANDARD_COLORS)
+            )
+            self.selected_colors = self.selected_colors[:states]
+
+    def set_element_state(self, elementName, state):
+        if elementName not in self.allElements:
+            raise tl.TraitError("Element not found")
+        if state not in range(self.states):
+            raise tl.TraitError("State value is wrong")
+        x = copy.deepcopy(self.selected_elements)
+        x[elementName] = state
+        self.selected_elements = x
+
+    @tl.validate("disabled_color", "unselected_color", "border_color")
+    def _color_change(self, proposal):
+        """Convert to rgb(X, Y, Z) type color"""
+        return color_as_rgb(proposal["value"])
+
+    @tl.validate("selected_colors")
+    def _selectedColors_change(self, proposal):
+        """Convert to rgb(X, Y, Z) type color"""
+        res = []
+        for color in proposal["value"]:
+            res.append(color_as_rgb(color))
+        return res
+
+    @tl.validate("selected_elements")
+    def _selectedElements_change(self, proposal):
+        for x, y in proposal["value"].items():
+            if x not in self.allElements and x != "Du":
+                raise tl.TraitError("Element not found")
+            if not isinstance(y, int) or y not in range(self.states):
+                raise tl.TraitError("State value is wrong")
+        return proposal["value"]
+
+    @tl.observe("disabled_elements")
+    def _disabledList_change(self, change):
+        for i in change["new"]:
+            if i in self.selected_elements:
+                del self.selected_elements[i]
+
+    @tl.observe("states")
+    def _states_change(self, change):
+        if change["new"] < 1:
+            raise tl.TraitError("State value cannot smaller than 1")
+        else:
+            if len(self.selected_colors) < change["new"]:
+                self.selected_colors = self.selected_colors + self._STANDARD_COLORS * (
+                    1
+                    + (change["new"] - len(self.selected_colors))
+                    // len(self._STANDARD_COLORS)
+                )
+                self.selected_colors = self.selected_colors[: change["new"]]
+            elif len(self.selected_colors) > change["new"]:
+                self.selected_colors = self.selected_colors[: change["new"]]
+
+    def get_elements_by_state(self, state):
+        if state not in range(self.states):
+            raise tl.TraitError("State value is wrong")
+        else:
+            return [
+                i for i in self.selected_elements if self.selected_elements[i] == state
+            ]