Auto stash before merge of "MGComponent" and "origin/main"

Author: hmlli

build/lib/crystal_toolkit/__init__.py

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+import json
+import os as _os
+from collections import defaultdict
+from pathlib import Path
+
+# pleasant hack to support MSONable objects in Dash callbacks natively
+from monty.json import MSONable
+
+from crystal_toolkit.renderables import *
+
+__version__ = "2021.04.29"
+
+MODULE_PATH = Path(__file__).parents[0]
+
+
+def to_plotly_json(self):
+    return self.as_dict()
+
+
+MSONable.to_plotly_json = to_plotly_json
+
+
+# Populate the default values from the JSON file
+_DEFAULTS = defaultdict(lambda: None)
+default_js = _os.path.join(
+    _os.path.join(_os.path.dirname(_os.path.abspath(__file__))), "./", "defaults.json"
+)
+
+with open(default_js) as handle:
+    _DEFAULTS.update(json.loads(handle.read()))
+
+
+def _repr_mimebundle_(self, include=None, exclude=None):
+    """
+    Render Scenes using crystaltoolkit-extension for Jupyter Lab.
+    """
+    # TODO: add Plotly, application/vnd.plotly.v1+json
+
+    help_text_ct = """If you see this text, the Crystal Toolkit Jupyter Lab \n
+extension is not installed. You can install it by running \n
+\"pip install crystaltoolkit-extension\" \n
+from the same environment you run \"jupyter lab\". \n
+This only works in Jupyter Lab 3.x or above.\n\n
+"""
+
+    help_text_plotly = """If you see this text, the Plotly Jupyter Lab extension 
+is not installed, please consult Plotly documentation for information on how to 
+install.
+"""
+
+    # TODO: to be strict here, we could use inspect.signature
+    # and .return_annotation is either a Scene or a go.Figure respectively
+    # and also check all .parameters .kind.name have no POSITIONAL_ONLY
+    # in practice, fairly unlikely this will cause issues without strict checking
+
+    if hasattr(self, "get_scene"):
+        return {
+            "application/vnd.mp.ctk+json": self.get_scene().to_json(),
+            "text/plain": help_text_ct + self.__repr__(),
+        }
+    elif hasattr(self, "get_plot"):
+        return {
+            "application/vnd.plotly.v1+json": self.get_plot().to_plotly_json(),
+            "text/plain": help_text_plotly + self.__repr__(),
+        }
+    else:
+        return {"application/json": self.as_dict(), "text/plain": self.__repr__()}
+
+
+MSONable._repr_mimebundle_ = _repr_mimebundle_
+
+
+def show_json(self):
+    from IPython.display import display_json
+
+    return display_json(self.as_dict(), raw=True)
+
+
+MSONable.show_json = show_json
+
+
+def _ipython_display_(self):
+    """
+    Render Scenes using crystaltoolkit-extension for Jupyter Lab.
+
+    This function ensures that objects are also printed in string format
+    as previously.
+    """
+    from IPython.display import publish_display_data
+
+    publish_display_data(self._repr_mimebundle_())
+
+
+MSONable._ipython_display_ = _ipython_display_

build/lib/crystal_toolkit/apps/__init__.py

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+
+
+
+body, html, .body {
+  background: #f3f3f3 !important;
+}
+

build/lib/crystal_toolkit/apps/assets/crystaltoolkit.css

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+{"10.26434/chemrxiv.11294480.v1": "D. Waroquiers, J. George, M. Horton, S. Schenk, K. Persson, G.-M. Rignanese, X. Gonze, and G. Hautier, \u201cChemEnv\u202f: A Fast and Robust Coordination Environment Identification Tool,\u201d Dec. 2019.\n", "10.3389/fmats.2017.00034": "N. E. R. Zimmermann, M. K. Horton, A. Jain, and M. Haranczyk, \u201cAssessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization,\u201d Frontiers in Materials, vol. 4, Nov. 2017.\n"}

build/lib/crystal_toolkit/apps/assets/doi_cache.json

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+# standard Dash imports
+import dash
+import dash_html_components as html
+import dash_core_components as dcc
+
+# standard Crystal Toolkit import
+import crystal_toolkit.components as ctc
+from crystal_toolkit.settings import SETTINGS
+from crystal_toolkit.helpers.layouts import H1, H2, Container
+
+# dos and bs data from local jsons
+from monty.serialization import loadfn
+import os
+
+
+# create Dash app as normal, assets folder set for visual styles only
+app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
+
+# If callbacks created dynamically they cannot be statically checked at app startup.
+# For this simple example this IS a problem and,
+# nested layout this will need to be enabled -- consult Dash documentation
+# for more information.
+# app.config["suppress_callback_exceptions"] = True
+
+path = os.path.dirname(os.path.realpath(__file__))
+bandstructure_symm_line = loadfn(path + "/GaN_bs.json")
+density_of_states = loadfn(path + "/GaN_dos.json")
+
+# # create the Crystal Toolkit component
+bsdos_component = ctc.BandstructureAndDosComponent(
+    bandstructure_symm_line=bandstructure_symm_line,
+    density_of_states=density_of_states,
+    id="bs_dos",
+)
+
+# example layout to demonstrate capabilities of component
+my_layout = Container(
+    [H1("Band Structure and Density of States Example"), bsdos_component.layout(),]
+)
+
+# wrap your app.layout with crystal_toolkit_layout()
+# to ensure all necessary components are loaded into layout
+ctc.register_crystal_toolkit(app, layout=my_layout)
+
+
+# allow app to be run using "python structure.py"
+# in production, deploy behind gunicorn or similar
+# see Dash documentation for more information
+if __name__ == "__main__":
+    app.run_server(debug=True, port=8050)

build/lib/crystal_toolkit/apps/assets/favicon.ico

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+# as explained in "preamble" section in documentation
+import dash
+import dash_html_components as html
+import dash_core_components as dcc
+import crystal_toolkit.components as ctc
+
+app = dash.Dash()
+
+# create our crystal structure using pymatgen
+from pymatgen.core.structure import Structure
+from pymatgen.core.lattice import Lattice
+
+structure = Structure(Lattice.cubic(4.2), ["Na", "K"], [[0, 0, 0], [0.5, 0.5, 0.5]])
+
+# create the Crystal Toolkit component
+structure_component = ctc.StructureMoleculeComponent(structure)
+
+# add the component's layout to our app's layout
+my_layout = html.Div([structure_component.layout()])
+
+# as explained in "preamble" section in documentation
+ctc.register_crystal_toolkit(app=app, layout=my_layout)
+if __name__ == "__main__":
+    app.run_server(debug=True, port=8050)

build/lib/crystal_toolkit/apps/assets/favicon.png

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+# as above
+import dash
+import dash_html_components as html
+import dash_core_components as dcc
+import crystal_toolkit.components as ctc
+
+# standard Dash imports for callbacks (interactivity)
+from dash.dependencies import Input, Output, State
+from dash.exceptions import PreventUpdate
+
+from pymatgen.core.structure import Structure
+from pymatgen.core.lattice import Lattice
+
+app = dash.Dash()
+
+# now we give a list of structures to pick from
+structures = [
+    Structure(Lattice.cubic(4), ["Na", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]]),
+    Structure(Lattice.cubic(5), ["K", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]]),
+]
+
+# we show the first structure by default
+structure_component = ctc.StructureMoleculeComponent(structures[0])
+
+# and we create a button for user interaction
+my_button = html.Button("Swap Structure", id="change_structure_button")
+
+# now we have two entries in our app layout,
+# the structure component's layout and the button
+my_layout = html.Div([structure_component.layout(), my_button])
+
+ctc.register_crystal_toolkit(app=app, layout=my_layout, cache=None)
+
+# for the interactivity, we use a standard Dash callback
+@app.callback(
+    Output(structure_component.id(), "data"),
+    [Input("change_structure_button", "n_clicks")],
+)
+def update_structure(n_clicks):
+    # on load, n_clicks will be None, and no update is required
+    # after clicking on the button, n_clicks will be an int and incremented
+    if not n_clicks:
+        raise PreventUpdate
+    return structures[n_clicks % 2]
+
+
+# as above
+if __name__ == "__main__":
+    app.run_server(debug=True, port=8050)

build/lib/crystal_toolkit/apps/assets/fonts/fa-brands-400.eot

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+# standard Dash imports
+import dash
+import dash_html_components as html
+import dash_core_components as dcc
+
+# standard Crystal Toolkit import
+import crystal_toolkit.components as ctc
+
+# create Dash app as normal
+app = dash.Dash()
+
+# create your layout
+my_layout = html.Div(["Hello scientist!"])
+
+# tell Crystal Toolkit about the app and layout we want to display
+ctc.register_crystal_toolkit(app=app, layout=my_layout, cache=None)
+
+# allow app to be run using "python app.py"
+# in production, deploy behind gunicorn or similar
+# see Dash documentation for more information
+if __name__ == "__main__":
+    app.run_server(debug=True, port=8050)

build/lib/crystal_toolkit/apps/assets/fonts/fa-brands-400.svg

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+# standard Dash imports
+import dash
+import dash_html_components as html
+import dash_core_components as dcc
+
+# standard Crystal Toolkit import
+import crystal_toolkit.components as ctc
+from crystal_toolkit.settings import SETTINGS
+from crystal_toolkit.helpers.layouts import H1, H3, Container
+
+# import for this example
+from pymatgen.ext.matproj import MPRester
+from pymatgen.analysis.phase_diagram import PhaseDiagram
+from pymatgen.analysis.diffraction.xrd import XRDCalculator
+
+# create Dash app as normal
+app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
+
+# create our crystal structure using pymatgen
+from pymatgen.core.structure import Structure
+from pymatgen.core.lattice import Lattice
+
+structure = Structure(Lattice.cubic(4.2), ["Na", "K"], [[0, 0, 0], [0.5, 0.5, 0.5]])
+
+xrd_component = ctc.XRayDiffractionComponent(initial_structure=structure)
+
+# example layout to demonstrate capabilities of component
+my_layout = Container(
+    [
+        H1("XRDComponent Example"),
+        H3("Generated from Structure object"),
+        xrd_component.layout(),
+    ]
+)
+
+# as explained in "preamble" section in documentation
+ctc.register_crystal_toolkit(app=app, layout=my_layout)
+
+# allow app to be run using "python structure.py"
+# in production, deploy behind gunicorn or similar
+# see Dash documentation for more information
+if __name__ == "__main__":
+    app.run_server(debug=True, port=8050)

build/lib/crystal_toolkit/apps/assets/fonts/fa-brands-400.ttf

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+# standard Dash imports
+import dash
+import dash_html_components as html
+import dash_core_components as dcc
+from dash.dependencies import Input, Output
+
+# standard Crystal Toolkit import
+import crystal_toolkit.components as ctc
+from crystal_toolkit.settings import SETTINGS
+from crystal_toolkit.helpers.layouts import H1, H2, Container, Button
+
+# create Dash app as normal
+app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
+
+# create our crystal structure using pymatgen
+from pymatgen.core.structure import Structure
+from pymatgen.core.lattice import Lattice
+
+xrd_component = ctc.XRayDiffractionComponent()
+
+# example layout to demonstrate capabilities of component
+my_layout = Container(
+    [
+        H1("XRDComponent Example (Structure Added After Loading)"),
+        xrd_component.layout(),
+        Button("Load XRD", id="load-xrd-button"),
+    ]
+)
+
+# as explained in "preamble" section in documentation
+ctc.register_crystal_toolkit(app=app, layout=my_layout)
+
+
+@app.callback(
+    Output(xrd_component.id(), "data"), [Input("load-xrd-button", "n_clicks")]
+)
+def load_structure(n_clicks):
+    structure = Structure(Lattice.cubic(4.2), ["Na", "K"], [[0, 0, 0], [0.5, 0.5, 0.5]])
+    return structure
+
+
+# allow app to be run using "python structure.py"
+# in production, deploy behind gunicorn or similar
+# see Dash documentation for more information
+if __name__ == "__main__":
+    app.run_server(debug=True, port=8050)

build/lib/crystal_toolkit/apps/assets/fonts/fa-brands-400.woff

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+# standard Dash imports
+import dash
+import dash_html_components as html
+import dash_core_components as dcc
+
+# standard Crystal Toolkit import
+import crystal_toolkit.components as ctc
+from crystal_toolkit.settings import SETTINGS
+from crystal_toolkit.helpers.layouts import H1, H2, Container
+
+# import for this example
+from pymatgen.core.structure import Structure
+from pymatgen.core.lattice import Lattice
+from pymatgen.ext.matproj import MPRester
+from pymatgen.analysis.phase_diagram import PhaseDiagram
+from pymatgen.analysis.diffraction.xrd import XRDCalculator
+
+# create Dash app as normal
+app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
+
+# create our crystal structure using pymatgen
+from pymatgen.core.structure import Structure
+from pymatgen.core.lattice import Lattice
+
+structure = Structure(Lattice.cubic(4.2), ["Na", "K"], [[0, 0, 0], [0.5, 0.5, 0.5]])
+
+xrd_component = ctc.XRayDiffractionComponent()
+
+# example layout to demonstrate capabilities of component
+my_layout = Container(
+    [H1("XRDComponent Example (Empty, No Structure Defined)"), xrd_component.layout(),]
+)
+
+# as explained in "preamble" section in documentation
+ctc.register_crystal_toolkit(app=app, layout=my_layout)
+
+# allow app to be run using "python structure.py"
+# in production, deploy behind gunicorn or similar
+# see Dash documentation for more information
+if __name__ == "__main__":
+    app.run_server(debug=True, port=8050)