From d29f68cc75a029410c21865ab8794d3b06f163b4 Mon Sep 17 00:00:00 2001
From: rettigl <l.rettig@web.de>
Date: Sun, 14 Jul 2024 00:26:41 +0200
Subject: [PATCH] make nexus conversion test fail on undocumented or missing
 fields

---
 specsscan/config/NXmpes_arpes_config.json | 19 +++++++++----------
 tests/test_specsscan.py                   | 11 ++++++++---
 2 files changed, 17 insertions(+), 13 deletions(-)

diff --git a/specsscan/config/NXmpes_arpes_config.json b/specsscan/config/NXmpes_arpes_config.json
index 0ae5b3c..e1b49e0 100755
--- a/specsscan/config/NXmpes_arpes_config.json
+++ b/specsscan/config/NXmpes_arpes_config.json
@@ -2,7 +2,6 @@
   "/@default": "entry",
   "/ENTRY[entry]/@default": "data",
   "/ENTRY[entry]/definition": "NXmpes_arpes",
-  "/ENTRY[entry]/definition/@version": "None",
   "/ENTRY[entry]/title": "@attrs:metadata/entry_title",
   "/ENTRY[entry]/start_time": "@attrs:metadata/timing/acquisition_start",
   "/ENTRY[entry]/experiment_institution": "Fritz Haber Institute - Max Planck Society",
@@ -15,9 +14,9 @@
   "/ENTRY[entry]/collection_time": "@attrs:metadata/timing/collection_time",
   "/ENTRY[entry]/collection_time/@units": "s",
   "/ENTRY[entry]/USER[user]": {
-    "name": "@attrs:metadata/user0/name",
+    "name": "!@attrs:metadata/user0/name",
     "role": "@attrs:metadata/user0/role",
-    "affiliation": "@attrs:metadata/user0/affiliation",
+    "affiliation": "!@attrs:metadata/user0/affiliation",
     "address": "@attrs:metadata/user0/address",
     "email": "@attrs:metadata/user0/email"
   },
@@ -70,19 +69,19 @@
     "fast_axes": "@attrs:metadata/scan_info/fast_axes",
     "slow_axes": "@attrs:metadata/scan_info/slow_axes",
     "energy_resolution": {
-      "resolution": "@attrs:metadata/instrument/electronanalyser/energy_resolution",
+      "resolution": "!@attrs:metadata/instrument/electronanalyser/energy_resolution",
       "resolution/@units": "meV",
       "physical_quantity": "energy",
       "type": "derived"
     },
     "angular_resolution": {
-      "resolution": "@attrs:metadata/instrument/electronanalyser/angular_resolution",
+      "resolution": "!@attrs:metadata/instrument/electronanalyser/angular_resolution",
       "resolution/@units": "deg",
       "physical_quantity": "angle",
       "type": "derived"
     },
     "spatial_resolution": {
-      "resolution": "@attrs:metadata/instrument/electronanalyser/spatial_resolution",
+      "resolution": "!@attrs:metadata/instrument/electronanalyser/spatial_resolution",
       "resolution/@units": "µm",
       "physical_quantity": "length",
       "type": "estimated"
@@ -169,7 +168,7 @@
   "/ENTRY[entry]/INSTRUMENT[instrument]/beamTYPE[beam_probe]": {
     "distance": 0.0,
     "distance/@units": "mm",
-    "incident_energy": "@attrs:metadata/instrument/beam/probe/incident_energy",
+    "incident_energy": "!@attrs:metadata/instrument/beam/probe/incident_energy",
     "incident_energy/@units": "eV",
     "incident_energy_spread": "@attrs:metadata/instrument/beam/probe/incident_energy_spread",
     "incident_energy_spread/@units": "eV",
@@ -193,7 +192,7 @@
   "/ENTRY[entry]/INSTRUMENT[instrument]/beamTYPE[beam_pump]": {
     "distance": 0.0,
     "distance/@units": "mm",
-    "incident_energy": "@attrs:metadata/instrument/beam/pump/incident_energy",
+    "incident_energy": "!@attrs:metadata/instrument/beam/pump/incident_energy",
     "incident_energy/@units": "eV",
     "incident_energy_spread": "@attrs:metadata/instrument/beam/pump/incident_energy_spread",
     "incident_energy_spread/@units": "eV",
@@ -217,7 +216,7 @@
     "temperature_sensor": {
       "name": "sample_temperature",
       "measurement": "temperature",
-      "value": "@attrs:metadata/scan_info/trARPES:Carving:TEMP_RBV",
+      "value": "!@attrs:metadata/scan_info/trARPES:Carving:TEMP_RBV",
       "value/@units": "K"
     },
     "sample_bias_voltmeter": {
@@ -229,7 +228,7 @@
     "drain_current_amperemeter": {
       "name": "drain_current",
       "measurement": "current",
-      "value": "@attrs:metadata/scan_info/trARPES:Sample:Measure",
+      "value": "!@attrs:metadata/scan_info/trARPES:Sample:Measure",
       "value/@units": "A"
     },
     "depends_on": "/entry/instrument/manipulator/transformations/trans_z",
diff --git a/tests/test_specsscan.py b/tests/test_specsscan.py
index 3029a64..dd1b896 100755
--- a/tests/test_specsscan.py
+++ b/tests/test_specsscan.py
@@ -4,6 +4,7 @@
 
 import numpy as np
 import pytest
+from pynxtools.dataconverter.convert import ValidationFailed
 
 import specsscan
 from specsanalyzer.core import create_fft_params
@@ -323,8 +324,8 @@ def test_conversion_and_save_to_nexus():
         sps.save("result.tiff")
     sps.save("result.tiff", alias_dict={"X": "angular0", "Y": "angular1"})
     sps.save("result.h5")
-    # with pytest.raises(LookupError):
-    #    sps.save("result.nxs")
+    with pytest.raises(ValidationFailed):
+        sps.save("result.nxs", fail=True)
 
     metadata = {}
     # General
@@ -345,6 +346,10 @@ def test_conversion_and_save_to_nexus():
     metadata["instrument"]["beam"]["probe"] = {}
     metadata["instrument"]["beam"]["probe"]["incident_energy"] = 21.7
 
+    # sample
+    metadata["sample"] = {}
+    metadata["sample"]["name"] = "Name"
+
     metadata["scan_info"] = {}
     metadata["scan_info"]["trARPES:XGS600:PressureAC:P_RD"] = 2.5e-11
     metadata["scan_info"]["trARPES:Carving:TEMP_RBV"] = 70
@@ -357,4 +362,4 @@ def test_conversion_and_save_to_nexus():
         collect_metadata=True,
     )
 
-    sps.save("result.nxs")
+    sps.save("result.nxs", fail=True)