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update examples
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@MBueschelberger
MBueschelberger committed Sep 28, 2023
1 parent 85ad17d commit 03201c4
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Showing 5 changed files with 310 additions and 20 deletions.
5 changes: 0 additions & 5 deletions examples/catalyticfoam_example.py
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@@ -1,11 +1,6 @@
import json
import os

os.environ["REAXPRO_MINIO_USER"] = "rootname"
os.environ["REAXPRO_MINIO_PASSWORD"] = "rootname123"
os.environ["REAXPRO_MINIO_ENDPOINT"] = "172.17.0.3:9000"


from osp.core.namespaces import cuba
from osp.core.utils import pretty_print
from osp.models.catalytic.co_catalyticfoam import COCatalyticFOAMModel
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300 changes: 300 additions & 0 deletions examples/co_pt111_full.json
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@@ -0,0 +1,300 @@
{
"pes_exploration": {
"molecule": "4442d5c3-4b61-4b13-9bbb-fdf942776ca6",
"lattice": "4442d5c3-4b61-4b13-9bbb-fdf942776ca6",
"force_field": "CHONSFPtClNi",
"solver_type": "Direct",
"n_expeditions": 30,
"n_explorers": 4,
"max_energy": 2.0,
"max_distance": 3.8,
"random_seed": 100,
"fixed_region":"surface",
"reference_region": "surface",
"symmetry_check": "T"
},
"binding_site": {
"n_expeditions": 30,
"n_explorers": 4,
"symmetry_check": "F"
},
"adp": {
"min": 0.001,
"max": 0.999,
"num": 6
},
"zgb_model": {
"random_seed": 10,
"temperature": 273.15,
"pressure": 1.01325,
"n_gas_species": 1,
"gas_specs_names": ["CO"],
"gas_molar_fracs": [0.1],
"snapshots": ["on logtime", 1e-8, 3.5],
"species_numbers": ["on time", 3.5],
"process_statistics": ["on time", 3.5],
"max_time": 0.00001
},
"catalyticfoam": {
"chemical_species": [
{
"composition": "O2",
"mass_fraction": 0.432432432432432,
"boundaries": [
{
"patch": "wedge1",
"boundary_type": "Wedge"
},
{
"patch": "wedge2",
"boundary_type": "Wedge"
},
{
"patch": "wedge3",
"boundary_type": "Wedge"
},
{
"patch": "wedge4",
"boundary_type": "Wedge"
},
{
"patch": "inlet",
"boundary_type": "FixedValue",
"value": 0.432432432432432
},
{
"patch": "outlet",
"boundary_type": "ZeroGradient"
},
{
"patch": "inertWall",
"boundary_type": "ZeroGradient"
},
{
"patch": "reactingWall",
"boundary_type": "CatalyticWall",
"value": 0.432432432432432
}
]
},
{
"composition": "CO",
"mass_fraction": 9.45945945945946e-06,
"boundaries": [
{
"patch": "wedge1",
"boundary_type": "Wedge"
},
{
"patch": "wedge2",
"boundary_type": "Wedge"
},
{
"patch": "wedge3",
"boundary_type": "Wedge"
},
{
"patch": "wedge4",
"boundary_type": "Wedge"
},
{
"patch": "inlet",
"boundary_type": "FixedValue",
"value": 9.45945945945946e-06
},
{
"patch": "outlet",
"boundary_type": "ZeroGradient"
},
{
"patch": "inertWall",
"boundary_type": "ZeroGradient"
},
{
"patch": "reactingWall",
"boundary_type": "CatalyticWall",
"value": 9.45945945945946e-06
}
]
},
{
"composition": "CO2",
"mass_fraction": 0.567558108108108,
"boundaries": [
{
"patch": "wedge1",
"boundary_type": "Wedge"
},
{
"patch": "wedge2",
"boundary_type": "Wedge"
},
{
"patch": "wedge3",
"boundary_type": "Wedge"
},
{
"patch": "wedge4",
"boundary_type": "Wedge"
},
{
"patch": "inlet",
"boundary_type": "FixedValue",
"value": 0.567558108108108
},
{
"patch": "outlet",
"boundary_type": "ZeroGradient"
},
{
"patch": "inertWall",
"boundary_type": "ZeroGradient"
},
{
"patch": "reactingWall",
"boundary_type": "CatalyticWall",
"value": 0.567558108108108
}
]
}
],
"velocity": {
"value": [
0.0,
0.0,
1.0
],
"boundaries": [
{
"patch": "inlet",
"boundary_type": "FixedValue",
"value": [
0.0,
0.0,
1.0
]
},
{
"patch": "outlet",
"boundary_type": "ZeroGradient"
},
{
"patch": "inertWall",
"boundary_type": "FixedValue",
"value": [
0.0,
0.0,
1.0
]
},
{
"patch": "reactingWall",
"boundary_type": "FixedValue",
"value": [
0.0,
0.0,
1.0
]
},
{
"patch": "wedge1",
"boundary_type": "Wedge"
},
{
"patch": "wedge2",
"boundary_type": "Wedge"
},
{
"patch": "wedge3",
"boundary_type": "Wedge"
},
{
"patch": "wedge4",
"boundary_type": "Wedge"
}
]
},
"temperature": {
"value": 900.0,
"boundaries": [
{
"patch": "inlet",
"boundary_type": "FixedValue",
"value": 900.0
},
{
"patch": "outlet",
"boundary_type": "ZeroGradient"
},
{
"patch": "inertWall",
"boundary_type": "ZeroGradient"
},
{
"patch": "reactingWall",
"boundary_type": "CatalyticWall",
"value": 900.0
},
{
"patch": "wedge1",
"boundary_type": "Wedge"
},
{
"patch": "wedge2",
"boundary_type": "Wedge"
},
{
"patch": "wedge3",
"boundary_type": "Wedge"
},
{
"patch": "wedge4",
"boundary_type": "Wedge"
}
]
},
"pressure": {
"value": 100000.0,
"boundaries": [
{
"patch": "inlet",
"boundary_type": "ZeroGradient"
},
{
"patch": "outlet",
"boundary_type": "FixedValue",
"value": 100000.0
},
{
"patch": "inertWall",
"boundary_type": "ZeroGradient"
},
{
"patch": "reactingWall",
"boundary_type": "ZeroGradient"
},
{
"patch": "wedge1",
"boundary_type": "Wedge"
},
{
"patch": "wedge2",
"boundary_type": "Wedge"
},
{
"patch": "wedge3",
"boundary_type": "Wedge"
},
{
"patch": "wedge4",
"boundary_type": "Wedge"
}
]
},
"catalyst_amount": 1.5e-05,
"solver_options": {
"use_energy_equation": true,
"turbulence_model": "LaminarModel"
}
}
}
5 changes: 0 additions & 5 deletions examples/co_pt111_full.py
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Expand Up @@ -2,11 +2,6 @@
import os

from osp.core.namespaces import crystallography, cuba, emmo

os.environ["REAXPRO_MINIO_USER"] = "rootname"
os.environ["REAXPRO_MINIO_PASSWORD"] = "rootname123"
os.environ["REAXPRO_MINIO_ENDPOINT"] = "172.17.0.3:9000"

from osp.models.multiscale.co_pt111_full import COPt111FullscaleModel
from osp.wrappers.simams.simams_session import SimamsSession
from osp.wrappers.simcatalyticfoam.simcatalyticfoam import SimCatalyticFoamSession
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8 changes: 4 additions & 4 deletions osp/dictionaries/ams/co_pt111_from_meso.json
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Expand Up @@ -7,7 +7,7 @@
"n_gas_species": 1,
"gas_specs_names": ["CO"],
"gas_molar_fracs": [0.1],
"snapshots": ["on time", 3.5],
"snapshots": ["on logtime", 1e-8, 3.5],
"species_numbers": ["on time", 3.5],
"process_statistics": ["on time", 3.5],
"max_time": 0.00001
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]
},
"adp": {
"min": 0.2,
"max": 0.8,
"num": 5
"min": 0.001,
"max": 0.999,
"num": 6
},
"catalyticfoam": {
"chemical_species": [
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12 changes: 6 additions & 6 deletions osp/dictionaries/ams/co_pt111_full.json
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Expand Up @@ -5,7 +5,7 @@
"force_field": "CHONSFPtClNi",
"solver_type": "Direct",
"n_expeditions": 30,
"n_explorers": 3,
"n_explorers": 4,
"max_energy": 2.0,
"max_distance": 3.8,
"random_seed": 100,
Expand All @@ -14,14 +14,14 @@
"symmetry_check": "T"
},
"binding_site": {
"n_expeditions": 1,
"n_expeditions": 30,
"n_explorers": 4,
"symmetry_check": "F"
},
"adp": {
"min": 0.2,
"max": 0.8,
"num": 5
"min": 0.001,
"max": 0.999,
"num": 6
},
"zgb_model": {
"random_seed": 10,
Expand All @@ -30,7 +30,7 @@
"n_gas_species": 1,
"gas_specs_names": ["CO"],
"gas_molar_fracs": [0.1],
"snapshots": ["on time", 3.5],
"snapshots": ["on logtime", 1e-8, 3.5],
"species_numbers": ["on time", 3.5],
"process_statistics": ["on time", 3.5],
"max_time": 0.00001
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