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update values in test data to include scientific notation #4

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Merged
jkalayan merged 1 commit into from
Jun 19, 2026
Merged

update values in test data to include scientific notation #4

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18 changes: 9 additions & 9 deletions tests/test_validation/valid_data/test.json
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Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,7 @@
"number_of_steps": 50000,
"integrator_algorithm": "Leap-frog",
"time_step": {
"value": 0.0,
"value": 2e-15,
"value_unit": "s"
}
},
Expand All @@ -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"
Expand All @@ -56,7 +56,7 @@
"value_unit": "bar"
},
"pressure_time_constant": {
"value": 0.0,
"value": 2e-12,
"value_unit": "s"
},
"pressure_coupling_frequency": {
Expand All @@ -76,8 +76,8 @@
},
"temperature_time_constant": {
"vector_value": [
0.0,
0.0
1e-13,
1e-13
],
"value_unit": "s"
},
Expand Down Expand Up @@ -170,7 +170,7 @@
"masses": true,
"fixed_charges": true,
"system_charge": {
"value": 0.0,
"value": 4.1e-08,
"value_unit": "e"
}
}
Expand All @@ -187,7 +187,7 @@
"atom_count": 21,
"monomer_count": 1,
"molecule_charge": {
"value": 0.0,
"value": 4.1e-08,
"value_unit": "e"
},
"molecular_weight": {
Expand Down
25 changes: 12 additions & 13 deletions tests/test_validation/valid_data/test.yaml
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Original file line number Diff line number Diff line change
@@ -1,30 +1,29 @@
# 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
barostat:
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:
Expand All @@ -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
Expand All @@ -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
Expand Down Expand Up @@ -123,7 +122,7 @@ topology:
masses: true
fixed_charges: true
system_charge:
value: 0
value: 4.1e-08
value_unit: e
composition:
system_counts:
Expand All @@ -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
Expand Down
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