From 66f234bc5b99ca79d4ba517b4ea0e9f5d721bbaf Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 28 Jan 2025 16:13:39 +0100
Subject: [PATCH] Add plotly visualization
---
.../schema_packages/properties/electronic.py | 44 ++++++++++++++++---
1 file changed, 37 insertions(+), 7 deletions(-)
diff --git a/src/nomad_simulations/schema_packages/properties/electronic.py b/src/nomad_simulations/schema_packages/properties/electronic.py
index 40070c1d..7d3d4d7f 100644
--- a/src/nomad_simulations/schema_packages/properties/electronic.py
+++ b/src/nomad_simulations/schema_packages/properties/electronic.py
@@ -3,7 +3,10 @@
import numpy as np
from nomad.config import config
from nomad.metainfo import Quantity, SchemaPackage, Section, SubSection
+from nomad.datamodel.metainfo.plot import PlotSection, PlotlyFigure
from nomad_simulations.schema_packages.general import ModelBaseSection
+import plotly.graph_objects as go
+import plotly.express as px
configuration = config.get_plugin_entry_point(
'nomad_simulations.schema_packages:nomad_simulations_plugin'
@@ -15,8 +18,10 @@
class Spin(ModelBaseSection):
pass
-class DOS(ModelBaseSection):
+
+class DOS(PlotSection, ModelBaseSection):
"""Collection of Electronic Density of States"""
+
m_def = Section()
class SemanticDOS(ModelBaseSection):
@@ -28,33 +33,34 @@ class SpinResolvedDOS(ModelBaseSection):
spin = Quantity(
type=Spin,
- description="Spin channel",
+ description='Spin channel',
)
values = Quantity(
type=np.float64,
shape=['*'],
- description="Actual DOS values",
+ description='Actual DOS values',
) # ? add renormalized_values
- def name_from_section(self, section):
+ def name_from_section(self, section) -> str:
return self.spin.name_from_section()
label = Quantity(
type=str,
- description="Label of the DOS",
+ default='total',
+ description='Label of the DOS',
) # TODO: el n m
energies = Quantity(
type=np.float64,
unit='J',
shape=['*'],
- description="Energy values at which the DOS is evaluated",
+ description='Energy values at which the DOS is evaluated',
)
spin_channels = SubSection(subsection=SpinResolvedDOS.m_def, repeats=True)
- def name_from_section(self, section):
+ def name_from_section(self, section) -> str:
if section.label:
return section.label
else:
@@ -62,5 +68,29 @@ def name_from_section(self, section):
collections = SubSection(subsection=SemanticDOS.m_def, repeats=True)
+ def generate_plot(self) -> go.Figure:
+ fig = go.Figure()
+ for collection in self.collections:
+ for spin_channel in collection.spin_channels:
+ fig.add_trace(
+ px.line(
+ x=collection.energies,
+ y=spin_channel.values,
+ name=f'{collection.name_from_section()} {spin_channel.spin.name_from_section()}',
+ )
+ )
+ return fig
+
+ def normalize(self, archive, logger):
+ super().normalize(archive, logger)
+ # this does not check if the plot was already stored
+ self.figures.append(
+ PlotlyFigure(
+ label='Full DOS',
+ index=0,
+ figure=self.generate_plot().to_plotly_json(),
+ )
+ )
+
m_package.__init_metainfo__()