From 03201c4fd6598ef81a2d550383ef797e78f2c852 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Matthias=20B=C3=BCschelberger?= Date: Thu, 28 Sep 2023 16:04:47 +0200 Subject: [PATCH] update examples --- examples/catalyticfoam_example.py | 5 - examples/co_pt111_full.json | 300 +++++++++++++++++++ examples/co_pt111_full.py | 5 - osp/dictionaries/ams/co_pt111_from_meso.json | 8 +- osp/dictionaries/ams/co_pt111_full.json | 12 +- 5 files changed, 310 insertions(+), 20 deletions(-) create mode 100644 examples/co_pt111_full.json diff --git a/examples/catalyticfoam_example.py b/examples/catalyticfoam_example.py index dcd1c08..5b558dc 100755 --- a/examples/catalyticfoam_example.py +++ b/examples/catalyticfoam_example.py @@ -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 diff --git a/examples/co_pt111_full.json b/examples/co_pt111_full.json new file mode 100644 index 0000000..32f64ef --- /dev/null +++ b/examples/co_pt111_full.json @@ -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" + } + } +} diff --git a/examples/co_pt111_full.py b/examples/co_pt111_full.py index ab82675..913f6f0 100755 --- a/examples/co_pt111_full.py +++ b/examples/co_pt111_full.py @@ -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 diff --git a/osp/dictionaries/ams/co_pt111_from_meso.json b/osp/dictionaries/ams/co_pt111_from_meso.json index 2855ca2..2b650b5 100755 --- a/osp/dictionaries/ams/co_pt111_from_meso.json +++ b/osp/dictionaries/ams/co_pt111_from_meso.json @@ -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 @@ -88,9 +88,9 @@ ] }, "adp": { - "min": 0.2, - "max": 0.8, - "num": 5 + "min": 0.001, + "max": 0.999, + "num": 6 }, "catalyticfoam": { "chemical_species": [ diff --git a/osp/dictionaries/ams/co_pt111_full.json b/osp/dictionaries/ams/co_pt111_full.json index 96dc91f..32f64ef 100755 --- a/osp/dictionaries/ams/co_pt111_full.json +++ b/osp/dictionaries/ams/co_pt111_full.json @@ -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, @@ -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, @@ -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