unify datafile name (#25)

* unify datafile name

* removed one more measurment_data_file

src/nomad_unisyscat/schema_packages/mypackage.py

@@ -412,7 +412,7 @@ class NRVSResult(MeasurementResult):
 
 
 class NRVSpectroscopy(Measurement, PlotSection, Schema):
-    measurement_data_file = Quantity(
+    data_file = Quantity(
         type=str,
         description="""
             experimental tab data file
@@ -443,16 +443,16 @@ class NRVSpectroscopy(Measurement, PlotSection, Schema):
 
     def normalize(self, archive, logger):
         super().normalize(archive, logger)
-        if self.measurement_data_file is None:
+        if self.data_file is None:
             return
 
-        if (self.measurement_data_file is not None) and (
-            os.path.splitext(self.measurement_data_file)[-1] != '.dat'
+        if (self.data_file is not None) and (
+            os.path.splitext(self.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:
+        if self.data_file.endswith('.dat'):
+            with archive.m_context.raw_file(self.data_file) as f:
                 import pandas as pd
 
                 col_names = ['wavenumber, cm-1', '57Fe PVDOS']
@@ -465,8 +465,8 @@ def normalize(self, archive, logger):
             results.append(result)
             self.results = results
 
-            file_name = str(self.measurement_data_file)
-
+        if self.data_file.endswith('_NRVS_exp.dat'):
+            file_name = str(self.data_file)
             sample_name = file_name.split('_NRVS')
             if self.samples is None or self.samples == []:
                 sample = CompositeSystemReference()
@@ -481,22 +481,21 @@ def normalize(self, archive, logger):
                 samples.append(sample)
                 self.samples = samples
 
-            if self.measurement_data_file.endswith('_NRVS_exp.dat'):
-                self.method = 'experimental nuclear resonance vibrational spectroscopy'
-                if self.instruments is None or self.instruments == []:
-                    instrument = InstrumentReference()
-                    instrument.name = 'NRVS setup'
-                    instrument.lab_id = 'NRVS-setup'
-                    from nomad.datamodel.context import ClientContext
-                    if isinstance(archive.m_context, ClientContext):
-                        pass
-                    else:
-                        instrument.normalize(archive, logger)
-                    instruments = []
-                    instruments.append(instrument)
-                    self.instruments = instruments
-            elif self.measurement_data_file.endswith('_NRVS_sim.dat'):
-                self.method = 'simulated nuclear resonance vibrational spectroscopy'
+            self.method = 'experimental nuclear resonance vibrational spectroscopy'
+            if self.instruments is None or self.instruments == []:
+                instrument = InstrumentReference()
+                instrument.name = 'NRVS setup'
+                instrument.lab_id = 'NRVS-setup'
+                from nomad.datamodel.context import ClientContext
+                if isinstance(archive.m_context, ClientContext):
+                    pass
+                else:
+                    instrument.normalize(archive, logger)
+                instruments = []
+                instruments.append(instrument)
+                self.instruments = instruments
+        elif self.data_file.endswith('_NRVS_sim.dat'):
+            self.method = 'simulated nuclear resonance vibrational spectroscopy'
 
         self.figures = []
 

tests/data/nrvs_test.archive.yaml

@@ -1,3 +1,3 @@
 data:
   m_def: nomad_unisyscat.schema_packages.mypackage.NRVSpectroscopy
-  measurement_data_file: ReRH_Nia-C_H_NRVS_exp.dat
+  data_file: ReRH_Nia-C_H_NRVS_exp.dat