Merge pull request #510 from esoteric-ephemera/maxph

Fix maximum size of phonon supercell in animation

Author: minhsueh

crystal_toolkit/apps/examples/tests/test_fermi_surface.py

@@ -2,7 +2,15 @@
 
 from typing import TYPE_CHECKING
 
-from crystal_toolkit.apps.examples.fermi_surface import app
+import pytest
+
+try:
+    from crystal_toolkit.apps.examples.fermi_surface import app
+except ImportError:
+    pytest.skip(
+        "IFermi either not installed or newer version of setuptools used.",
+        allow_module_level=True,
+    )
 
 if TYPE_CHECKING:
     from crystal_toolkit.apps.examples.tests.typing import DashDuo

crystal_toolkit/components/phonon.py

@@ -9,7 +9,7 @@
 from dash import dcc, html
 from dash.dependencies import Component, Input, Output, State
 from dash.exceptions import PreventUpdate
-from dash_mp_components import CrystalToolkitScene, PhononAnimationScene
+from dash_mp_components import CrystalToolkitScene, PhononAnimationScene, Tooltip
 from emmet.core.phonon import PhononBS
 
 # crystal animation algo
@@ -38,6 +38,7 @@
 MARKER_SHAPE = "x"
 MAX_MAGNITUDE = 500
 MIN_MAGNITUDE = 0
+MAX_SUPERCELL_SITES = 500
 
 DEFAULTS: dict[str, str | bool] = {
     "color_scheme": "VESTA",
@@ -63,11 +64,13 @@ def __init__(
     ) -> None:
         # this is a compound component, can be fed by mpid or
         # by the BandStructure itself
+
         super().__init__(
             id=id,
             default_data={
                 "mpid": mpid,
                 "bandstructure_symm_line": bandstructure_symm_line,
+                # "num_sites": bandstructure_symm_line.structure.num_sites,
                 "density_of_states": density_of_states,
             },
             **kwargs,
@@ -207,8 +210,21 @@ def _sub_layouts(self) -> dict[str, Component]:
                 html.Div(
                     [
                         hr,
-                        html.H6(
-                            "Supercell modification",
+                        html.Div(
+                            [
+                                html.H6(
+                                    "Supercell modification",
+                                    **{"data-tip": True},
+                                    className="tooltip-label",
+                                    style={
+                                        "textAlign": "center",
+                                        "marginBottom": "0",
+                                    },
+                                ),
+                                Tooltip(
+                                    "Scaling limited for performance optimization."
+                                ),
+                            ],
                             style={
                                 "textAlign": "center",
                                 "marginBottom": "0",
@@ -223,6 +239,7 @@ def _sub_layouts(self) -> dict[str, Component]:
                                     is_int=True,
                                     label="x",
                                     min=1,
+                                    max=10,
                                     style={"height": "15px"},
                                     label_style={"textAlign": "center"},
                                 ),
@@ -233,6 +250,7 @@ def _sub_layouts(self) -> dict[str, Component]:
                                     is_int=True,
                                     label="y",
                                     min=1,
+                                    max=10,
                                     style={"height": "15px"},
                                     label_style={"textAlign": "center"},
                                 ),
@@ -243,6 +261,7 @@ def _sub_layouts(self) -> dict[str, Component]:
                                     is_int=True,
                                     label="z",
                                     min=1,
+                                    max=10,
                                     style={"height": "15px"},
                                     label_style={"textAlign": "center"},
                                 ),
@@ -943,6 +962,9 @@ def highlight_bz_on_hover_bs(hover_data, click_data, label_select):
         @app.callback(
             Output(self.id("crystal-animation"), "data"),
             Output(self.id("crystal-animation"), "children"),
+            Output(self.get_kwarg_id("scale-x"), "max"),
+            Output(self.get_kwarg_id("scale-y"), "max"),
+            Output(self.get_kwarg_id("scale-z"), "max"),
             Input(self.id("ph-bsdos-graph"), "clickData"),
             Input(self.id("ph_bs"), "data"),
             Input(self.id("supercell-controls-btn"), "n_clicks"),
@@ -985,6 +1007,9 @@ def update_crystal_animation(
             struct = bs.structure
             total_repeat_cell_cnt = 1
 
+            #
+            num_sites = struct.num_sites
+
             # update structure if the controls got triggered
             if sueprcell_update:
                 total_repeat_cell_cnt = scale_x * scale_y * scale_z
@@ -1038,15 +1063,27 @@ def update_crystal_animation(
                 MAX_MAGNITUDE - MIN_MAGNITUDE
             ) * magnitude_fraction + MIN_MAGNITUDE
 
-            return PhononBandstructureAndDosComponent._get_time_function_json(
-                ph_bs=bs,
-                json_data=json_data,
-                band=band_num,
-                qpoint=qpoint,
-                total_repeat_cell_cnt=total_repeat_cell_cnt,
-                magnitude=magnitude,
-                velocity=velocity,
-            ), [None, legend_layout]
+            # set maximum scale for supercell to limit size
+            max_sc_scale = max(
+                1,
+                int(np.floor((MAX_SUPERCELL_SITES / num_sites) ** (1 / 3))),
+            )
+
+            return (
+                PhononBandstructureAndDosComponent._get_time_function_json(
+                    ph_bs=bs,
+                    json_data=json_data,
+                    band=band_num,
+                    qpoint=qpoint,
+                    total_repeat_cell_cnt=total_repeat_cell_cnt,
+                    magnitude=magnitude,
+                    velocity=velocity,
+                ),
+                [None, legend_layout],
+                [max_sc_scale],
+                [max_sc_scale],
+                [max_sc_scale],
+            )
 
 
 class PhononBandstructureAndDosPanelComponent(PanelComponent):

pyproject.toml

@@ -11,7 +11,7 @@ requires-python = ">=3.10"
 authors = [{ name = "Matt Horton", email = "mkhorton@lbl.gov" }]
 
 dependencies = [
-  "dash-mp-components==0.5.1rc5",
+  "dash-mp-components>=0.5.1rc5,<0.5.2",
   "dash>=2.11.0",
   "flask-caching",
   "frozendict",

requirements/ubuntu-latest_py3.11.txt

@@ -44,7 +44,7 @@ cython==3.2.4
     # via boltztrap2
 dash==3.4.0
     # via crystal_toolkit (pyproject.toml)
-dash-mp-components==0.5.0rc0
+dash-mp-components==0.5.1rc5
     # via crystal_toolkit (pyproject.toml)
 decorator==5.2.1
     # via ipython

requirements/ubuntu-latest_py3.11_extras.txt

@@ -135,7 +135,7 @@ dash[testing]==3.4.0
     #   dash-vtk
 dash-extensions==2.0.4
     # via crystal_toolkit (pyproject.toml)
-dash-mp-components==0.5.0rc0
+dash-mp-components==0.5.1rc5
     # via crystal_toolkit (pyproject.toml)
 dash-testing-stub==0.0.2
     # via dash

requirements/ubuntu-latest_py3.12.txt

@@ -44,7 +44,7 @@ cython==3.2.4
     # via boltztrap2
 dash==3.4.0
     # via crystal_toolkit (pyproject.toml)
-dash-mp-components==0.5.0rc0
+dash-mp-components==0.5.1rc5
     # via crystal_toolkit (pyproject.toml)
 decorator==5.2.1
     # via ipython

requirements/ubuntu-latest_py3.12_extras.txt

@@ -135,7 +135,7 @@ dash[testing]==3.4.0
     #   dash-vtk
 dash-extensions==2.0.4
     # via crystal_toolkit (pyproject.toml)
-dash-mp-components==0.5.0rc0
+dash-mp-components==0.5.1rc5
     # via crystal_toolkit (pyproject.toml)
 dash-testing-stub==0.0.2
     # via dash