Merge remote-tracking branch 'origin/main' into MGComponent

Author: hmlli

build/lib/crystal_toolkit/__init__.py

@@ -0,0 +1,94 @@
+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

@@ -0,0 +1,7 @@
+
+
+
+body, html, .body {
+  background: #f3f3f3 !important;
+}
+

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

@@ -0,0 +1 @@
+{"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"}