From e8ecb2fc21f47dec75b6b366d19bfdad36229447 Mon Sep 17 00:00:00 2001
From: Julia Schumann <32182254+schumannj@users.noreply.github.com>
Date: Tue, 28 May 2024 10:14:45 +0000
Subject: [PATCH] start nvrs schema

---
 .../schema_packages/mypackage.py              | 54 +++++++++++++++++++
 1 file changed, 54 insertions(+)

diff --git a/src/nomad_unisyscat/schema_packages/mypackage.py b/src/nomad_unisyscat/schema_packages/mypackage.py
index 04995aa..5ad967e 100644
--- a/src/nomad_unisyscat/schema_packages/mypackage.py
+++ b/src/nomad_unisyscat/schema_packages/mypackage.py
@@ -2,6 +2,8 @@
     TYPE_CHECKING,
 )
 
+import os
+
 if TYPE_CHECKING:
     from nomad.datamodel.datamodel import (
         EntryArchive,
@@ -21,6 +23,58 @@
 
 m_package = SchemaPackage()
 
+class NVRSpectroscopy(Measurement, PlotSection, EntryData):
+    measurements_data_file = Quantity(
+        type=str,
+        description="""
+            experimental tab data file
+            """,
+        a_eln=dict(component='FileEditQuantity'),
+        a_browser=dict(adaptor='RawFileAdaptor')
+    )
+
+    # simulation_data_file = Quantity(
+    #     type=str,
+    #     description="""
+    #         simulated tab data file
+    #         """,
+    #     a_eln=dict(component='FileEditQuantity'),
+    #     a_browser=dict(adaptor='RawFileAdaptor')
+    # )
+
+    method = Quantity(
+        type=str,
+        description="""
+            name of the method
+            """,
+		a_eln=dict(component='StringEditQuantity',
+             default= 'Nuclear resonance vibrational spectroscopy'
+        )
+    )
+
+	def normalize(self, archive, logger):
+        super(NVRSpectroscopy, self).normalize(archive, logger)
+        if self.measurements_data_file is None:
+            return
+
+        if (self.measurements_data_file is not None) and (os.path.splitext(
+                self.measurement_data_file)[-1] != ".dat"):
+            raise ValueError("Unsupported file format. Only .dat file")
+
+        if self.measurement_data_file.endswith(".dat"):
+            with archive.m_context.raw_file(self.measurement_data_file) as f:
+                import pandas as pd
+                col_names=['wavenumber, cm-1','57Fe PVDOS']
+                data = pd.read_csv(f.name, header=None, names=col_names)
+
+
+        self.figures = []
+        fig = px.line(x=data['wavenumber, cm-1'], y=data['57Fe PVDOS'])
+        fig.update_xaxes(title_text=col_names[0])
+        fig.update_yaxes(title_text=col_names[1])
+        self.figures.append(PlotlyFigure(
+            label='NVPS', figure=fig.to_plotly_json()))
+
 
 class MySchema(Schema):
     name = Quantity(