Fix pyplots

FAIRmat-NFDI · Nov 22, 2024 · 5dfff90 · 5dfff90
1 parent 297f1f5
commit 5dfff90
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Showing 2 changed files with 15 additions and 24 deletions.
diff --git a/src/nomad_parser_plugin_boss/parsers/parser.py b/src/nomad_parser_plugin_boss/parsers/parser.py
@@ -54,7 +54,7 @@ def parse(
         slice_parser.parse()
 
         def get_column_unique(column_name: str) -> list[float]:
-            return list({x.get(column_name) for x in slice_parser.results.get('row', [])})
+            return np.sort(list({x.get(column_name) for x in slice_parser.results.get('row', [])}))
 
         def get_column(column_name: str) -> list[float]:
             return [x.get(column_name) for x in slice_parser.results.get('row', [])]
@@ -67,14 +67,13 @@ def reshaping(target: list, dim_1: int, dim_2: int) -> np.ndarray:
 
         x_1, x_2 = get_column_unique('x_1'), get_column_unique('x_2')
 
-        archive.m_add_sub_section(EntryArchive.data,
+        archive.m_add_sub_section(EntryArchive.data, 
             PotentialEnergySurfaceFit(
                 parameter_1_name='parameter_1_name',
                 parameter_1_values=x_1,
                 parameter_2_name='parameter_2_name',
                 parameter_2_values=x_2,
                 energy_values=reshaping(get_column('mu'), len(x_1), len(x_2)),
                 energy_variance=reshaping(get_column('nu'), len(x_1), len(x_2)),
-            )
+            )                      
         )
-
diff --git a/src/nomad_parser_plugin_boss/schema_packages/schema_package.py b/src/nomad_parser_plugin_boss/schema_packages/schema_package.py
@@ -11,17 +11,14 @@
     )
 
 import numpy as np
+import plotly.graph_objs as go
 
 from nomad.config import config
 from nomad.datamodel.data import Schema
 from nomad.datamodel.metainfo.annotations import ELNAnnotation, ELNComponentEnum
 from nomad.datamodel.metainfo.plot import PlotSection, PlotlyFigure
 from nomad.metainfo import Quantity, SchemaPackage
 
-configuration = config.get_plugin_entry_point(
-    'nomad_parser_plugin_boss.schema_packages:schema_package_entry_point'
-)
-
 m_package = SchemaPackage()
 
 
@@ -69,22 +66,17 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
 
             self.figures.append(
                 PlotlyFigure(
-                    name='Potential Energy Surface',
-                    data=[
-                        dict(
-                            x=self.parameter_values[0],
-                            y=self.parameter_values[1],
-                            z=self.energy_values,
-                            type='contour',
-                            labels=dict(
-                                x=self.parameter_1_name,
-                                y=self.parameter_2_name,
-                                z='Energy',
-                            ),
-                        ),
-                    ],
-                )
-            )
+                    label='Potential Energy Surface',
+                    figure=go.Figure(
+                        data=go.Contour(
+                            x=self.parameter_1_values,
+                            y=self.parameter_2_values,
+                            z=self.energy_values.magnitude,
+                            colorbar=dict(title='Energy'),
+                        )
+                    ).to_plotly_json(),
+                ),
+            ),
         except Exception as e:
             pass