From eac6aa8b1f1e15a33160bf31158c03b2678c1794 Mon Sep 17 00:00:00 2001
From: Jas Kalayan <jkalayan@gmail.com>
Date: Fri, 19 Jun 2026 17:54:28 +0100
Subject: [PATCH] update values in test data to include scientific notation

---
 tests/test_validation/valid_data/test.json | 18 ++++++++--------
 tests/test_validation/valid_data/test.yaml | 25 +++++++++++-----------
 2 files changed, 21 insertions(+), 22 deletions(-)

diff --git a/tests/test_validation/valid_data/test.json b/tests/test_validation/valid_data/test.json
index 8538c95..1c8451d 100644
--- a/tests/test_validation/valid_data/test.json
+++ b/tests/test_validation/valid_data/test.json
@@ -5,7 +5,7 @@
       "number_of_steps": 50000,
       "integrator_algorithm": "Leap-frog",
       "time_step": {
-        "value": 0.0,
+        "value": 2e-15,
         "value_unit": "s"
       }
     },
@@ -18,19 +18,19 @@
       "compressibility_vector": {
         "vector_value": [
           [
-            0.0,
+            4.5e-05,
             0.0,
             0.0
           ],
           [
             0.0,
-            0.0,
+            4.5e-05,
             0.0
           ],
           [
             0.0,
             0.0,
-            0.0
+            4.5e-05
           ]
         ],
         "value_unit": "1/bar"
@@ -56,7 +56,7 @@
         "value_unit": "bar"
       },
       "pressure_time_constant": {
-        "value": 0.0,
+        "value": 2e-12,
         "value_unit": "s"
       },
       "pressure_coupling_frequency": {
@@ -76,8 +76,8 @@
       },
       "temperature_time_constant": {
         "vector_value": [
-          0.0,
-          0.0
+          1e-13,
+          1e-13
         ],
         "value_unit": "s"
       },
@@ -170,7 +170,7 @@
       "masses": true,
       "fixed_charges": true,
       "system_charge": {
-        "value": 0.0,
+        "value": 4.1e-08,
         "value_unit": "e"
       }
     }
@@ -187,7 +187,7 @@
         "atom_count": 21,
         "monomer_count": 1,
         "molecule_charge": {
-          "value": 0.0,
+          "value": 4.1e-08,
           "value_unit": "e"
         },
         "molecular_weight": {
diff --git a/tests/test_validation/valid_data/test.yaml b/tests/test_validation/valid_data/test.yaml
index 7769776..8c1e3e6 100644
--- a/tests/test_validation/valid_data/test.yaml
+++ b/tests/test_validation/valid_data/test.yaml
@@ -1,14 +1,13 @@
 # Simple valid example for biosim schema validation
 
 # Root class: SimulationMetadata
-stages:
 settings:
   integrator:
     number_of_steps: 50000
     integrator_algorithm: Leap-frog
     time_step:
-      value: 0
-      value_unit: ps
+      value: 2.0e-15
+      value_unit: s
   ensemble:
     ensemble_type: NPT
     random_seed: -134222081
@@ -16,15 +15,15 @@ settings:
     barostat_algorithm: Parrinello-Rahman
     compressibility_vector:
       vector_value:
-      - - 0
+      - - 4.5e-05
         - 0
         - 0
       - - 0
-        - 0
+        - 4.5e-05
         - 0
       - - 0
         - 0
-        - 0
+        - 4.5e-05
       value_unit: 1/bar
     target_pressure_vector:
       vector_value:
@@ -39,8 +38,8 @@ settings:
         - 1
       value_unit: bar
     pressure_time_constant:
-      value: 2
-      value_unit: ps
+      value: 2.0e-12
+      value_unit: s
     pressure_coupling_frequency:
       value: 50
       value_unit: 1/ps
@@ -54,9 +53,9 @@ settings:
       value_unit: K
     temperature_time_constant:
       vector_value:
-      - 0.1
-      - 0.1
-      value_unit: ps
+      - 1.0e-13
+      - 1.0e-13
+      value_unit: s
     chain_length: 0
     friction_coefficient:
       value: 0
@@ -123,7 +122,7 @@ topology:
     masses: true
     fixed_charges: true
     system_charge:
-      value: 0
+      value: 4.1e-08
       value_unit: e
 composition:
   system_counts:
@@ -135,7 +134,7 @@ composition:
     atom_count: 21
     monomer_count: 1
     molecule_charge:
-      value: 0
+      value: 4.1e-08
       value_unit: e
     molecular_weight:
       value: 180.04