From 46e2cf2baa0729736894516252b3d4f41dbd7b62 Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Fri, 9 Aug 2024 06:24:03 -0500 Subject: [PATCH 1/5] correcting tests --- pyproject.toml | 2 +- src/acom_music_box/music_box.py | 21 +- src/acom_music_box/music_box_conditions.py | 8 + src/acom_music_box/music_box_reaction.py | 6 + src/acom_music_box/music_box_reaction_rate.py | 6 + src/acom_music_box/music_box_species.py | 23 +- .../music_box_species_concentration.py | 7 + src/acom_music_box/music_box_species_list.py | 33 +- .../chapman_config/camp_data/species.json | 2 +- .../camp_data/config.json | 7 +- .../camp_data/reactions.json | 5835 +++++++++-------- .../camp_data/species.json | 1093 +-- .../evolving_conditions.csv | 1 - .../initial_conditions.csv | 4 +- .../my_config.json | 954 +-- .../full_gas_phase_mechanism.csv | 364 +- tests/test_analytical.py | 3 - tests/test_chapman.py | 1 + tests/test_full_gas_phase_mechanism.py | 6 +- 19 files changed, 3305 insertions(+), 5071 deletions(-) delete mode 100644 tests/configs/full_gas_phase_mechanism_config/evolving_conditions.csv diff --git a/pyproject.toml b/pyproject.toml index ec3eb5e6..79d6feeb 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,7 +21,7 @@ classifiers = ["License :: OSI Approved :: Apache Software License"] dynamic = ["version", "description"] dependencies = [ - "musica==0.7.0" + "musica==0.7.3" ] [project.urls] diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index e1378ed8..3a3bd22a 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -406,7 +406,7 @@ def generateReactionConfig(self): return json.dumps(reactionsJson, indent=4) - def create_solver(self, path_to_config): + def create_solver(self, path_to_config, solver_type = musica.micmsolver.rosenbrock, number_of_grid_cells = 1): """ Creates a micm solver object using the CAMP configuration files. @@ -417,10 +417,10 @@ def create_solver(self, path_to_config): None """ # Create a solver object using the configuration file - self.solver = musica.create_solver(path_to_config) + self.solver = musica.create_solver(path_to_config, musica.micmsolver.rosenbrock, number_of_grid_cells) - def solve(self, path_to_output = None): + def solve(self, output_path = None): """ Solves the box model simulation and optionally writes the output to a file. @@ -440,9 +440,6 @@ def solve(self, path_to_output = None): #sets up initial conditions to be current conditions curr_conditions = self.initial_conditions - #sets up initial concentraion values - curr_concentrations = self.initial_conditions.get_concentration_array() - #sets up next condition if evolving conditions is not empty next_conditions = None next_conditions_time = 0 @@ -528,9 +525,9 @@ def solve(self, path_to_output = None): GAS_CONSTANT = BOLTZMANN_CONSTANT * AVOGADRO_CONSTANT air_density = curr_conditions.pressure / (GAS_CONSTANT * curr_conditions.temperature) - #updates M accordingly - if 'M' in species_constant_ordering: - ordered_concentrations[species_constant_ordering['M']] = air_density + # #updates M accordingly + # if 'M' in species_constant_ordering: + # ordered_concentrations[species_constant_ordering['M']] = air_density #solves and updates concentration values in concentration array if (not ordered_concentrations): @@ -544,9 +541,9 @@ def solve(self, path_to_output = None): curr_time += self.box_model_options.chem_step_time #outputs to file if output is present - if(path_to_output != None): - logger.info("path_to_output = {}".format(path_to_output)) - with open(path_to_output, 'w', newline='') as output: + if(output_path != None): + logger.info("path_to_output = {}".format(output_path)) + with open(output_path, 'w', newline='') as output: writer = csv.writer(output) writer.writerows(output_array) diff --git a/src/acom_music_box/music_box_conditions.py b/src/acom_music_box/music_box_conditions.py index 73c8ba0f..1001604a 100644 --- a/src/acom_music_box/music_box_conditions.py +++ b/src/acom_music_box/music_box_conditions.py @@ -34,6 +34,12 @@ def __init__(self, pressure=None, temperature=None, species_concentrations=None, self.temperature = temperature self.species_concentrations = species_concentrations if species_concentrations is not None else [] self.reaction_rates = reaction_rates if reaction_rates is not None else [] + + def __repr__(self): + return f"Conditions(pressure={self.pressure}, temperature={self.temperature}, species_concentrations={self.species_concentrations}, reaction_rates={self.reaction_rates})" + + def __str__(self): + return f"Pressure: {self.pressure}, Temperature: {self.temperature}, Species Concentrations: {self.species_concentrations}, Reaction Rates: {self.reaction_rates}" @classmethod def from_UI_JSON(cls, UI_JSON, species_list, reaction_list): @@ -125,6 +131,8 @@ def from_config_JSON(cls, path_to_json, config_JSON, species_list, reaction_list species_concentrations.append(SpeciesConcentration(species, concentration)) for species in species_list.species: + if species.tracer_type == 'THIRD_BODY': + continue if not any(conc.species.name == species.name for conc in species_concentrations): species_concentrations.append(SpeciesConcentration(species, 0)) diff --git a/src/acom_music_box/music_box_reaction.py b/src/acom_music_box/music_box_reaction.py index 19dab8eb..bfb93514 100644 --- a/src/acom_music_box/music_box_reaction.py +++ b/src/acom_music_box/music_box_reaction.py @@ -29,6 +29,12 @@ def __init__(self, name=None, reaction_type=None, reactants=None, products=None, self.products = products if products is not None else [] self.scaling_factor = scaling_factor + def __str__(self): + return f"{self.name}: {self.reaction_type}" + + def __repr__(self): + return f"{self.name}: {self.reaction_type}" + def add_reactant(self, reactant): """ Add a Reactant instance to the list of reactants. diff --git a/src/acom_music_box/music_box_reaction_rate.py b/src/acom_music_box/music_box_reaction_rate.py index 45e8e1f4..1bfae1fa 100644 --- a/src/acom_music_box/music_box_reaction_rate.py +++ b/src/acom_music_box/music_box_reaction_rate.py @@ -17,3 +17,9 @@ def __init__(self, reaction, rate): """ self.reaction = reaction self.rate = rate + + def __str__(self): + return f"{self.reaction.name}: {self.rate}" + + def __repr__(self): + return f"{self.reaction.name}: {self.rate}" diff --git a/src/acom_music_box/music_box_species.py b/src/acom_music_box/music_box_species.py index e1b05f7c..c353a9fc 100644 --- a/src/acom_music_box/music_box_species.py +++ b/src/acom_music_box/music_box_species.py @@ -1,16 +1,15 @@ class Species: """ - Represents a species with various attributes such as name, absolute tolerance, phase, molecular weight, and density. + Represents a species with various attributes such as name, absolute tolerance, phase, molecular weight Attributes: name (str): The name of the species. absolute_tolerance (float): The absolute tolerance of the species. phase (str): The phase of the species. molecular_weight (float): The molecular weight of the species in kg mol^-1. - density (float): The density of the species in kg m^-3. """ - def __init__(self, name=None, absolute_tolerance=None, phase=None, molecular_weight=None, density=None): + def __init__(self, name=None, absolute_tolerance=None, phase=None, molecular_weight=None, tracer_type=None, diffusion_coefficient=None): """ Initializes a new instance of the Species class. @@ -19,10 +18,24 @@ def __init__(self, name=None, absolute_tolerance=None, phase=None, molecular_wei absolute_tolerance (float): The absolute tolerance of the species. phase (str): The phase of the species. molecular_weight (float): The molecular weight of the species in kg mol^-1. - density (float): The density of the species in kg m^-3. + tracer_type (str): The type of the tracer. Default is None. Other options are THIRD_BODY or CONSTANT + diffusion_coefficient (float): The diffusion coefficient of the species in m^2 s^-1. Default is None. """ self.name = name self.absolute_tolerance = absolute_tolerance self.phase = phase self.molecular_weight = molecular_weight - self.density = density + self.tracer_type = tracer_type + self.diffusion_coefficient = diffusion_coefficient + + def __repr__(self): + return (f"Species(name={self.name!r}, absolute_tolerance={self.absolute_tolerance!r}, " + f"phase={self.phase!r}, molecular_weight={self.molecular_weight!r}, " + f"tracer_type={self.tracer_type!r}, diffusion_coefficient={self.diffusion_coefficient!r})") + + def __str__(self): + return (f"Species: {self.name}, Phase: {self.phase}, " + f"Molecular Weight: {self.molecular_weight} kg/mol, " + f"Tolerance: {self.absolute_tolerance}, " + f"Tracer Type: {self.tracer_type}, " + f"Diffusion Coefficient: {self.diffusion_coefficient} m^2/s") diff --git a/src/acom_music_box/music_box_species_concentration.py b/src/acom_music_box/music_box_species_concentration.py index 3ab7d7fd..06d31a2c 100644 --- a/src/acom_music_box/music_box_species_concentration.py +++ b/src/acom_music_box/music_box_species_concentration.py @@ -17,3 +17,10 @@ def __init__(self, species, concentration): """ self.species = species self.concentration = concentration + + def __str__(self): + return f"{self.species.name}: {self.concentration}" + + def __repr__(self): + return f"{self.species.name}: {self.concentration}" + \ No newline at end of file diff --git a/src/acom_music_box/music_box_species_list.py b/src/acom_music_box/music_box_species_list.py index 02d40f8b..600144ed 100644 --- a/src/acom_music_box/music_box_species_list.py +++ b/src/acom_music_box/music_box_species_list.py @@ -22,6 +22,7 @@ def __init__(self, species=None, relative_tolerance=1.0e-4): """ self.species = species if species is not None else [] self.relative_tolerance = relative_tolerance + self.tracer_type = None @classmethod def from_UI_JSON(cls, UI_JSON): @@ -62,7 +63,7 @@ def from_config_JSON(cls, path_to_json, config_JSON): species_from_json = [] #gets config file path - config_file_path = os.path.dirname(path_to_json) + "/" + config_JSON['model components'][0]['configuration file'] + config_file_path = os.path.join(os.path.dirname(path_to_json), config_JSON['model components'][0]['configuration file']) #opnens config path to read species file with open(config_file_path, 'r') as json_file: @@ -74,28 +75,16 @@ def from_config_JSON(cls, path_to_json, config_JSON): with open(species_file_path, 'r') as species_file: species_data = json.load(species_file) #loads species by names from camp files - for properties in species_data['camp-data']: - if properties.get('name') is not None: - name = properties.get('name') - species_from_json.append(Species(name, None, None, None, None)) - - - #chceks if species are in the config file and updates attributes accordingly - for chem_spec in config_JSON['chemical species']: - for species in species_from_json: - if species.name == chem_spec: - # Add attributes to species - if 'absolute tolerance' in chem_spec: - species.absolute_tolerance = chem_spec['absolute tolerance'] - if 'molecular weight' in chem_spec: - species.molecular_weight = chem_spec['molecular weight'] - if 'density' in chem_spec: - species.density = chem_spec['density'] - if 'phase' in chem_spec: - species.phase = chem_spec['phase'] + for species in species_data['camp-data']: + if species['type'] == 'CHEM_SPEC': + tolerance = species.get('absolute tolerance', None) + molecular_weight = species.get('molecular weight [kg mol-1]', None) + phase = species.get('phase', None) + diffusion_coefficient = species.get('diffusion coefficient [m2 s-1]', None) + tracer_type = species.get('tracer type', None) + name = species.get('name') + species_from_json.append(Species(name=name, absolute_tolerance=tolerance, molecular_weight=molecular_weight, phase=phase, diffusion_coefficient=diffusion_coefficient, tracer_type=tracer_type)) - - return cls(species_from_json) diff --git a/tests/configs/chapman_config/camp_data/species.json b/tests/configs/chapman_config/camp_data/species.json index 11b6dce1..04ba7ef8 100644 --- a/tests/configs/chapman_config/camp_data/species.json +++ b/tests/configs/chapman_config/camp_data/species.json @@ -6,7 +6,7 @@ { "name": "M", "type": "CHEM_SPEC", - "tracer type": "CONSTANT" + "tracer type": "THIRD_BODY" }, { "name": "Ar", diff --git a/tests/configs/full_gas_phase_mechanism_config/camp_data/config.json b/tests/configs/full_gas_phase_mechanism_config/camp_data/config.json index 59ac630a..03622f15 100644 --- a/tests/configs/full_gas_phase_mechanism_config/camp_data/config.json +++ b/tests/configs/full_gas_phase_mechanism_config/camp_data/config.json @@ -1,6 +1 @@ -{ - "camp-files": [ - "species.json", - "reactions.json" - ] -} \ No newline at end of file +{"camp-files": ["species.json", "reactions.json"]} \ No newline at end of file diff --git a/tests/configs/full_gas_phase_mechanism_config/camp_data/reactions.json b/tests/configs/full_gas_phase_mechanism_config/camp_data/reactions.json index 530b6063..7481dea4 100644 --- a/tests/configs/full_gas_phase_mechanism_config/camp_data/reactions.json +++ b/tests/configs/full_gas_phase_mechanism_config/camp_data/reactions.json @@ -1,154 +1,108 @@ { "camp-data": [ { - "name": "music box interactive configuration", "type": "MECHANISM", + "name": "music box interactive configuration", "reactions": [ { "type": "ARRHENIUS", + "A": 9.5e-14, + "Ea": -5.3845311000000004e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "HCO3": { - "qty": 1 + "MEO2": { + "qty": 2 } }, "products": { "FORM": { - "yield": 1 + "yield": 1.37 }, "HO2": { - "yield": 1 - }, - "irr__01027d6a-12d0-415a-8643-b9680a8e6120": { - "yield": 1 - } - }, - "A": 2400000000000, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 - }, - { - "type": "ARRHENIUS", - "reactants": { - "OH": { - "qty": 1 + "yield": 0.74 }, - "HNO3": { - "qty": 1 - } - }, - "products": { - "NO3": { - "yield": 1 + "MEOH": { + "yield": 0.63 }, - "irr__0146db6b-462a-4f11-a502-80b853f7b590": { + "irr__006fae85-6ca3-441e-b5ca-699fb48e73b6": { "yield": 1 } - }, - "A": 2.4e-14, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "PHOTOLYSIS", + "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product", + "scaling factor": 1, + "MUSICA name": "EMIS_CO", "reactants": { - "OPEN": {} + "M": {} }, "products": { - "C2O3": { - "yield": 1 - }, - "HO2": { - "yield": 1 - }, "CO": { "yield": 1 }, - "irr__028f8a60-758f-4105-87ab-aed854799b91": { + "irr__00fb05f5-7d54-4f5f-8ca6-874993128406": { "yield": 1 } - }, - "MUSICA name": "OPEN" + } }, { "type": "ARRHENIUS", + "A": 2.47e-12, + "Ea": 2.8441369400000004e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "SESQ": { + "BENZENE": { "qty": 1 }, - "O3": { + "OH": { "qty": 1 } }, "products": { - "O3": { + "OH": { "yield": 1 }, - "irr__02d3eb59-5dca-42d7-9e62-38301ef2c597": { + "BENZRO2": { + "yield": 0.764 + }, + "irr__02066a44-7669-427c-8153-c77676471a76": { "yield": 1 } - }, - "A": 1.16e-14, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { - "type": "ARRHENIUS", + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "PAN", "reactants": { - "O1D": { - "qty": 1 - }, - "H2": { - "qty": 1 - } + "PAN": {} }, "products": { - "OH": { + "C2O3": { "yield": 1 }, - "HO2": { + "NO2": { "yield": 1 }, - "irr__02d7d09b-3a49-4528-98ed-9bc5b4ceccd9": { + "irr__0a3a2257-1c52-4891-87ce-a1722775c463": { "yield": 1 } - }, - "A": 1.1e-10, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", - "reactants": { - "XO2": { - "qty": 1 - }, - "XO2N": { - "qty": 1 - } - }, - "products": { - "irr__03a6ae79-c76c-4347-8ce2-b9a5dbd54ede": { - "yield": 1 - } - }, - "A": 6.8e-14, + "A": 7.5e-13, + "Ea": -9.664543000000001e-21, "B": 0, "D": 300, "E": 0, - "Ea": 0 - }, - { - "type": "ARRHENIUS", "reactants": { - "FORM": { + "XO2N": { "qty": 1 }, "HO2": { @@ -156,289 +110,281 @@ } }, "products": { - "HCO3": { + "ROOH": { "yield": 1 }, - "irr__05d4ca36-96c6-4475-9b3f-01774f7b9973": { + "irr__0cd6127d-9c41-423b-83c1-6f4db4dfa8c7": { "yield": 1 } - }, - "A": 9.7e-15, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "PHOTOLYSIS", + "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product", + "scaling factor": 1, + "MUSICA name": "EMIS_IOLE", "reactants": { - "PAN": {} + "M": {} }, "products": { - "C2O3": { - "yield": 1 - }, - "NO2": { + "IOLE": { "yield": 1 }, - "irr__063a20f4-ff57-4a43-84e8-5736d0a8a2ec": { + "irr__0f7a60b1-71fb-4657-84fc-bb7c194dce55": { "yield": 1 } - }, - "MUSICA name": "PAN" + } }, { "type": "ARRHENIUS", + "A": 6.6e-12, + "Ea": 1.71200476e-20, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "HO2": { - "qty": 2 + "CL": { + "qty": 1 }, - "M": { + "CH4": { "qty": 1 } }, "products": { - "H2O2": { + "HCL": { + "yield": 1 + }, + "MEO2": { "yield": 1 }, - "irr__06bbd23b-5410-414d-8f4c-e8ed58d37f37": { + "irr__0fad4851-21af-4141-95bd-5918f248a913": { "yield": 1 } - }, - "A": 1.7e-33, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { - "type": "ARRHENIUS", + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "NO3->NO", "reactants": { - "IOLE": { - "qty": 1 + "NO3": {} + }, + "products": { + "NO": { + "yield": 1 }, - "NO3": { - "qty": 1 + "irr__0fecd0a3-a163-4803-a118-a1d79de3bea7": { + "yield": 1 } + } + }, + { + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "MEPX", + "reactants": { + "MEPX": {} }, "products": { - "ALD2": { - "yield": 1.18 - }, - "ALDX": { - "yield": 0.64 + "FORM": { + "yield": 1 }, "HO2": { "yield": 1 }, - "NO2": { + "OH": { "yield": 1 }, - "irr__06eec65e-458a-43e4-9daa-70e9a2ffc646": { + "irr__10030637-cfcf-4f1b-8c47-5a623f09f249": { "yield": 1 } - }, - "A": 9.6e-13, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 8.1e-13, + "Ea": 0, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "OH": { + "PAR": { "qty": 1 }, - "XYL": { + "OH": { "qty": 1 } }, "products": { - "HO2": { - "yield": 0.7 - }, "XO2": { - "yield": 0.5 + "yield": 0.87 }, - "CRES": { - "yield": 0.2 + "XO2N": { + "yield": 0.13 }, - "MGLY": { - "yield": 0.8 + "HO2": { + "yield": 0.11 + }, + "ALD2": { + "yield": 0.06 }, "PAR": { - "yield": 1.1 + "yield": -0.11 }, - "TO2": { - "yield": 0.3 + "ROR": { + "yield": 0.76 }, - "XYLRO2": { - "yield": 0.804 + "ALDX": { + "yield": 0.05 }, - "irr__07b1d155-66d3-4b2f-9110-295e3b858e5d": { + "irr__1064fd2c-6d83-4800-a8b8-e2a75da65480": { "yield": 1 } - }, - "A": 1.7e-11, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 6.5e-15, + "Ea": 0, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "NO2": { + "ALDX": { "qty": 1 }, - "ISOP": { + "NO3": { "qty": 1 } }, "products": { - "ISPD": { - "yield": 0.2 - }, - "NTR": { - "yield": 0.8 - }, - "XO2": { + "CXO3": { "yield": 1 }, - "HO2": { - "yield": 0.8 - }, - "NO": { - "yield": 0.2 - }, - "ALDX": { - "yield": 0.8 - }, - "PAR": { - "yield": 2.4 + "HNO3": { + "yield": 1 }, - "irr__0c649afe-c1c5-4a37-a6a1-6001af784b25": { + "irr__13094840-1272-4520-b74d-359b0ed12500": { "yield": 1 } - }, - "A": 1.5e-19, + } + }, + { + "type": "ARRHENIUS", + "A": 4.5e-14, + "Ea": 1.7396177400000002e-20, "B": 0, "D": 300, "E": 0, - "Ea": 0 - }, - { - "type": "TROE", "reactants": { - "SO2": { + "NO3": { "qty": 1 }, - "OH": { + "NO2": { "qty": 1 } }, "products": { - "SULF": { + "NO": { "yield": 1 }, - "HO2": { + "NO2": { "yield": 1 }, - "irr__0cf41501-fb3a-485d-94f0-f4721e5506b7": { + "irr__13a39ce8-c0f8-44fc-baa1-c759072fd2eb": { "yield": 1 } - }, - "k0_A": 3e-31, - "k0_B": -3.3, - "k0_C": 0, - "kinf_A": 1.5e-12, - "kinf_B": 0, - "kinf_C": 0, - "Fc": 0.6, - "N": 1 + } }, { "type": "PHOTOLYSIS", + "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product", + "scaling factor": 1, + "MUSICA name": "EMIS_XYL", "reactants": { "M": {} }, "products": { - "IOLE": { + "XYL": { "yield": 1 }, - "irr__0d11bbdc-b0ba-495d-acdb-b31695845454": { + "irr__14368f03-9d0d-4910-88f6-75aaae974e09": { "yield": 1 } - }, - "MUSICA name": "EMIS_IOLE", - "scaling factor": 1 + } }, { - "type": "PHOTOLYSIS", + "type": "ARRHENIUS", + "A": 6.8e-14, + "Ea": 0, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "NTR": {} + "XO2": { + "qty": 1 + }, + "XO2N": { + "qty": 1 + } }, "products": { - "NO2": { - "yield": 1 - }, - "HO2": { - "yield": 1 - }, - "FORM": { - "yield": 0.33 - }, - "ALD2": { - "yield": 0.33 - }, - "ALDX": { - "yield": 0.33 - }, - "PAR": { - "yield": -0.66 - }, - "irr__0d48ccb9-956f-4108-b38e-4f4e0f1d6e8c": { + "irr__143c2c64-1961-4574-bae4-2caef1aab620": { "yield": 1 } - }, - "MUSICA name": "NTR" + } }, { - "type": "PHOTOLYSIS", + "type": "ARRHENIUS", + "A": 2.4e-14, + "Ea": -6.3509854000000006e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "O2": {} + "OH": { + "qty": 1 + }, + "HNO3": { + "qty": 1 + } }, 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}, - "irr__b2516205-8cdb-4228-920c-0f7075ad602d": { + "irr__9fb2d763-92bc-47d1-ab27-93a730a76d83": { "yield": 1 } - }, - "A": 1000000000000000, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "ALDX", "reactants": { - "H2O2": {} + "ALDX": {} }, "products": { - "OH": { - "yield": 2 + "MEO2": { + "yield": 1 + }, + "CO": { + "yield": 1 }, - "irr__b301021d-e941-4da9-b9f5-dd2e3555d09b": { + "HO2": { + "yield": 1 + }, + "irr__a1644b58-b3b9-4592-99fd-dd7936ac5e5f": { "yield": 1 } - }, - "MUSICA name": "H2O2" + } }, { "type": "ARRHENIUS", + "A": 7.3e-12, + "Ea": 8.5600238e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "IOLE": { + "MEOH": { "qty": 1 }, "OH": { @@ -3655,929 +3566,1009 @@ } }, "products": { - "ALD2": { - "yield": 1.3 - }, - "ALDX": { - "yield": 0.7 - }, - "HO2": { + "FORM": { "yield": 1 }, - "XO2": { + "HO2": { "yield": 1 }, - "irr__b32d774b-aaf1-4696-b9af-1116d54cc575": { + 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irr product", + "scaling factor": 1, + "MUSICA name": "EMIS_NO", + "reactants": { + "M": {} }, - "A": 2.7e-12, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + "products": { + "NO": { + "yield": 1 + }, + "irr__a34a6cbf-5354-49b8-82d9-52b852f3d353": { + "yield": 1 + } + } }, { "type": "ARRHENIUS", + "A": 1.7e-33, + "Ea": -1.380649e-20, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "ALD2": { - "qty": 1 + "HO2": { + "qty": 2 }, - "OH": { + "M": { "qty": 1 } }, "products": { - "C2O3": { + "H2O2": { "yield": 1 }, - "irr__b99a5464-5cbc-40e6-bce4-e759a287ced0": { + "irr__a5933cc2-5912-421b-8359-3aa2caa1f8da": { "yield": 1 } - }, - "A": 5.6e-12, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 6.9e-12, + "Ea": 3.1754927000000003e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "TOLRO2": { + "OH": { "qty": 1 }, - "NO": { + "ETOH": { "qty": 1 } }, "products": { - "NO": { + "HO2": { "yield": 1 }, - "irr__b9d687ec-2ef6-4e51-8a61-cd925943ad3f": { + "ALD2": { + 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0.088 }, - "irr__eaa343f1-4c22-4b4d-8b30-30374591b76f": { + "irr__e7b8cc4b-9c56-4ee0-a734-721f5106746f": { "yield": 1 } - }, - "A": 5e-13, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 7.5e-13, + "Ea": -9.664543000000001e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "MEO2": { + "XO2": { "qty": 1 }, "HO2": { @@ -5050,262 +5065,326 @@ } }, "products": { - "MEPX": { + "ROOH": { "yield": 1 }, - "irr__eb0a0558-af0f-4e70-ab7d-f6c67e083a51": { + "irr__e7c240c1-30bd-416e-9889-1f36cccbe966": { "yield": 1 } - }, - "A": 4.1e-13, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { - "type": "ARRHENIUS", + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "O2", "reactants": { - "NO3": { - "qty": 1 + "O2": {} + }, + "products": { + "O": { + "yield": 2 }, - "HO2": { - "qty": 1 + "irr__e7fd6f66-f858-4928-a413-ceecb40e106b": { + "yield": 1 } + } + }, + { + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "PANX", + "reactants": { + "PANX": {} }, "products": { - "HNO3": { + "CXO3": { + "yield": 1 + }, + "NO2": { "yield": 1 }, - "irr__eb1265f1-650e-407d-8461-1fb331842a6e": { + "irr__e8668480-e14f-4b16-8cc4-f2adb0fb6f6b": { "yield": 1 } - }, - "A": 3.5e-12, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { - "type": "ARRHENIUS", + "type": "TROE", + "k0_A": 3e-31, + "k0_B": -3.3, + "k0_C": 0, + "kinf_A": 1.5e-12, + "kinf_B": 0, + "kinf_C": 0, + "Fc": 0.6, + "N": 1, "reactants": { - "BENZRO2": { + "SO2": { "qty": 1 }, - "NO": { + "OH": { "qty": 1 } }, "products": { - "NO": { + "SULF": { + "yield": 1 + }, + "HO2": { "yield": 1 }, - "irr__ebd1ffb4-fcc0-4f87-a0bf-63bc07b9d32a": { + "irr__eabc18a3-8293-4ae8-b9ac-5def77d86f36": { "yield": 1 } - }, - "A": 2.7e-12, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { - "type": "PHOTOLYSIS", + "type": "TROE", + "k0_A": 0.001, + "k0_B": -3.5, + "k0_C": -11000, + "kinf_A": 970000000000000, + "kinf_B": 0.1, + "kinf_C": -11080, + "Fc": 0.45, + "N": 1, "reactants": { - "ROOH": {} + "N2O5": { + "qty": 1 + } }, "products": { - "OH": { + "NO3": { "yield": 1 }, - "HO2": { + "NO2": { "yield": 1 }, - "ALD2": { - "yield": 0.5 - }, - "ALDX": { - "yield": 0.5 - }, - "irr__edc8d9cd-ea5d-49a0-882d-ed8986311051": { + "irr__ec679b07-2b70-4a1f-ad02-50ece344ca08": { "yield": 1 } - }, - "MUSICA name": "ROOH" + } }, { "type": "PHOTOLYSIS", + "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product", + "scaling factor": 1, + "MUSICA name": "EMIS_OLE", "reactants": { "M": {} }, "products": { - "NO": { + "OLE": { "yield": 1 }, - "irr__f0e8a2aa-4732-42d4-b164-5d0b0a4776b4": { + "irr__ee4c0d4d-6333-42d0-91c1-8fe6bafb8ecb": { "yield": 1 } - }, - "MUSICA name": "EMIS_NO", - "scaling factor": 1 + } }, { "type": "ARRHENIUS", + "A": 4e-13, + "Ea": 0, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "N2O5": { + "FACD": { "qty": 1 }, - "H2O": { - "qty": 2 + "OH": { + "qty": 1 } }, "products": { - "HNO3": { - "yield": 2 + "HO2": { + "yield": 1 }, - "irr__f0f317d0-bb49-4461-b6d5-6154e72b1713": { + "irr__eeb0d7d2-6119-48f9-ac76-eb41c4e2a5bf": { "yield": 1 } - }, - "A": 1.8e-39, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 2.9e-12, + "Ea": -6.903245e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "CL": { - "qty": 1 - }, - "PAR": { - "qty": 1 + "CXO3": { + "qty": 2 } }, "products": { - "HCL": { - "yield": 1 + "ALD2": { + "yield": 2 }, "XO2": { - "yield": 0.87 - }, - "XO2N": { - "yield": 0.13 + "yield": 2 }, "HO2": { - "yield": 0.11 + "yield": 2 }, - "ALD2": { - "yield": 0.06 + "irr__f20747f1-2db6-4e68-95a9-5db0034b5ab8": { + "yield": 1 + } + } + }, + { + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "PACD", + "reactants": { + "PACD": {} + }, + "products": { + "MEO2": { + "yield": 1 }, - "PAR": { - "yield": -0.11 + "OH": { + "yield": 1 }, - "ROR": { - "yield": 0.76 + "irr__f3a1a083-1d34-4dc9-8b3f-688811a57f0f": { + "yield": 1 + } + } + }, + { + "type": "ARRHENIUS", + "A": 1.9e-13, + "Ea": -1.7948437e-20, + "B": 0, + "D": 300, + "E": 0, + "reactants": { + "BENZRO2": { + "qty": 1 }, - "ALDX": { - "yield": 0.05 + "HO2": { + "qty": 1 + } + }, + "products": { + "HO2": { + "yield": 1 }, - "irr__f3805a28-d485-4e0c-b633-643596028901": { + "irr__f51d06ad-cc02-4e39-8d86-0a59e542a06d": { "yield": 1 } - }, - "A": 5e-11, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 1e-17, + "Ea": 0, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "TO2": { + "NO3": { "qty": 1 }, - "NO": { + "O3": { "qty": 1 } }, "products": { "NO2": { - "yield": 0.9 - }, - "HO2": { - "yield": 0.9 - }, - "OPEN": { - "yield": 0.9 - }, - "NTR": { - "yield": 0.1 + "yield": 1 }, - "irr__f45fb1ca-63a6-4da3-b2a3-8a3ad40dd680": { + "irr__f710bc4b-f8c7-4c5a-97ba-0b597d4a7e3c": { "yield": 1 } - }, - "A": 8.1e-12, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 5.5e-12, + "Ea": 2.761298e-20, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "N2O5": { + "OH": { "qty": 1 }, - "H2O": { + "H2": { "qty": 1 } }, "products": { - "HNO3": { - "yield": 2 + "HO2": { + "yield": 1 }, - "irr__f4745c5e-5faa-4502-8ed3-1ab35462101c": { + "irr__f79c6c0a-e963-4ee1-9d47-cbf2d9d8bcc3": { "yield": 1 } - }, - "A": 2.5e-22, + } + }, + { + "type": "ARRHENIUS", + "A": 6.8e-14, + "Ea": 0, "B": 0, "D": 300, "E": 0, - "Ea": 0 + "reactants": { + "XO2N": { + "qty": 2 + } + }, + "products": { + "irr__faaa7eaf-d07f-4fcc-8e00-f89735912cbf": { + "yield": 1 + } + } }, { - "type": "ARRHENIUS", + "type": "PHOTOLYSIS", + "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product", + "scaling factor": 1, + "MUSICA name": "EMIS_ETH", "reactants": { - "PANX": { - "qty": 1 + "M": {} + }, + "products": { + "ETH": { + "yield": 1 }, - "OH": { - "qty": 1 + "irr__fbba5e2e-01ac-4ab8-be36-50a2e8574df7": { + "yield": 1 } + } + }, + { + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "NO2", + "reactants": { + "NO2": {} }, "products": { - "ALD2": { + "NO": { "yield": 1 }, - "NO2": { + "O": { "yield": 1 }, - "irr__f5f2eacc-afa3-424d-83ac-07c063d05594": { + "irr__fc624b98-4b06-4beb-b776-b3c4d029586a": { "yield": 1 } - }, - "A": 3e-13, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 3.5e-12, + "Ea": -3.4516225e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { "HO2": { "qty": 1 @@ -5321,195 +5400,155 @@ "NO2": { "yield": 1 }, - "irr__f66d0670-04b8-46ae-a1cf-f3756eeea5ea": { + "irr__fd21ef50-57d3-4104-a6be-77855c7e4db1": { "yield": 1 } - }, - "A": 3.5e-12, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 1.8e-11, + "Ea": 5.3845311000000004e-21, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "C2O3": { + "OH": { "qty": 1 }, - "HO2": { + "HONO": { "qty": 1 } }, "products": { - "PACD": { - "yield": 0.8 - }, - "AACD": { - "yield": 0.2 - }, - "O3": { - "yield": 0.2 + "NO2": { + "yield": 1 }, - "irr__f6b0a328-8bde-43a0-9091-7859b55de532": { + "irr__fde912e5-1d29-4b34-a55a-6019ccc1ce46": { "yield": 1 } - }, - "A": 4.3e-13, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 4.4e-13, + "Ea": -1.4772944300000002e-20, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "TERP": { + "C2O3": { "qty": 1 }, - "OH": { + "XO2": { "qty": 1 } }, "products": { - "HO2": { - "yield": 0.75 - }, - "XO2": { - "yield": 1.25 - }, - "XO2N": { - "yield": 0.25 - }, - "FORM": { - "yield": 0.28 - }, - "PAR": { - "yield": 1.66 + "MEO2": { + "yield": 0.9 }, - "ALDX": { - "yield": 0.47 + "AACD": { + "yield": 0.1 }, - "irr__f7511b95-50b9-46e8-bcdd-5567a3dfc564": { + "irr__fe562544-0597-45b4-b017-4387ca63c307": { "yield": 1 } - }, - "A": 1.5e-11, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { - "type": "ARRHENIUS", + "type": "PHOTOLYSIS", + "scaling factor": 1, + "MUSICA name": "NO3->NO2", "reactants": { - "IOLE": { - "qty": 1 - }, - "O3": { - "qty": 1 - } + "NO3": {} }, "products": { - "ALD2": { - "yield": 0.65 - }, - "ALDX": { - "yield": 0.35 - }, - "FORM": { - "yield": 0.25 - }, - "CO": { - "yield": 0.25 + "NO2": { + "yield": 1 }, "O": { - "yield": 0.5 - }, - "OH": { - "yield": 0.5 - }, - "HO2": { - "yield": 0.5 + "yield": 1 }, - "irr__fb878ecc-8ad5-405f-a582-dc89cd034731": { + "irr__fe7525ed-df0a-4259-86d0-e2f5c71693d0": { "yield": 1 } - }, - "A": 8.4e-15, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 + } }, { "type": "ARRHENIUS", + "A": 3.36e-11, + "Ea": 0, + "B": 0, + "D": 300, + "E": 0, "reactants": { - "NO3": { + "OH": { "qty": 1 }, - "OLE": { + "ISPD": { "qty": 1 } }, "products": { - "NO2": { - "yield": 1 + "PAR": { + "yield": 1.565 }, "FORM": { - "yield": 1 + "yield": 0.167 }, "XO2": { - "yield": 0.91 + "yield": 0.713 }, - "XO2N": { - "yield": 0.09 + "HO2": { + "yield": 0.503 }, - "ALDX": { - "yield": 0.56 + "CO": { + "yield": 0.334 + }, + "MGLY": { + "yield": 0.168 }, "ALD2": { - "yield": 0.35 + "yield": 0.252 }, - "PAR": { - "yield": -1 + "C2O3": { + "yield": 0.21 + }, + "CXO3": { + "yield": 0.25 + }, + "ALDX": { + "yield": 0.12 }, - "irr__fc88bab0-9961-43e6-b17c-5cbaa0d98961": { + "irr__fedaef0e-6bbf-4a43-9c6d-eaf26be5264f": { "yield": 1 } - }, - "A": 7e-13, + } + }, + { + "type": "ARRHENIUS", + "A": 1.97e-10, + "Ea": 0, "B": 0, "D": 300, "E": 0, - "Ea": 0 - }, - { - "type": "TROE", "reactants": { - "O": { + "SESQ": { "qty": 1 }, - "NO2": { + "OH": { "qty": 1 } }, "products": { - "NO3": { + "OH": { "yield": 1 }, - "irr__fd134b4e-bfdb-4ec5-b31b-328526165a39": { + "irr__ffd06e58-18ef-4935-b6da-ae9a4a54ee08": { "yield": 1 } - }, - "k0_A": 2.5e-31, - "k0_B": -1.8, - "k0_C": 0, - "kinf_A": 2.2e-11, - "kinf_B": -0.7, - "kinf_C": 0, - "Fc": 0.6, - "N": 1 + } } ] } diff --git a/tests/configs/full_gas_phase_mechanism_config/camp_data/species.json b/tests/configs/full_gas_phase_mechanism_config/camp_data/species.json index 32ea468c..c7100d14 100644 --- a/tests/configs/full_gas_phase_mechanism_config/camp_data/species.json +++ b/tests/configs/full_gas_phase_mechanism_config/camp_data/species.json @@ -1,1092 +1 @@ -{ - "camp-data": [ - { - "type": "RELATIVE_TOLERANCE", - "value": 0.0001 - }, - { - "name": "AACD", - "type": "CHEM_SPEC" - }, - { - "name": "ALD2", - "type": "CHEM_SPEC" - }, - { - "name": "ALDX", - "type": "CHEM_SPEC" - }, - { - "name": "BENZENE", - "type": "CHEM_SPEC" - }, - { - "name": "BENZRO2", - "type": "CHEM_SPEC" - }, - { - "name": "C2O3", - "type": "CHEM_SPEC" - }, - { - "name": "CH4", - "type": "CHEM_SPEC" - }, - { - "name": "CL", - "type": "CHEM_SPEC" - }, - { - "name": "CL2", - "type": "CHEM_SPEC" - }, - { - "name": "CLO", - "type": "CHEM_SPEC" - }, - { - "name": "CO", - "type": "CHEM_SPEC" - }, - { - "name": "CRES", - "type": "CHEM_SPEC" - }, - { - "name": "CRO", - "type": "CHEM_SPEC" - }, - { - "name": "CXO3", - "type": "CHEM_SPEC" - }, - { - "name": "ETH", - "type": "CHEM_SPEC" - }, - { - "name": "ETHA", - "type": "CHEM_SPEC" - }, - { - "name": "ETOH", - "type": "CHEM_SPEC" - }, - { - "name": "FACD", - "type": "CHEM_SPEC" - }, - { - "name": "FMCL", - "type": "CHEM_SPEC" - }, - { - "name": "FORM", - "type": "CHEM_SPEC" - }, - { - "name": "H2", - "type": "CHEM_SPEC" - }, - { - "name": "H2O", - "type": "CHEM_SPEC" - }, - { - "name": "H2O2", - "type": "CHEM_SPEC" - }, - { - "name": "HCL", - "type": "CHEM_SPEC" - }, - { - "name": "HCO3", - "type": "CHEM_SPEC" - }, - { - "name": "HNO3", - "type": "CHEM_SPEC" - }, - { - "name": "HO2", - "type": "CHEM_SPEC" - }, - { - "name": "HOCL", - "type": "CHEM_SPEC" - }, - { - "name": "HONO", - "type": "CHEM_SPEC" - }, - { - "name": "IOLE", - "type": "CHEM_SPEC" - }, - { - "name": "ISOP", - "type": "CHEM_SPEC" - }, - { - "name": "ISPD", - "type": "CHEM_SPEC" - }, - { - "name": "M", - "type": "CHEM_SPEC" - }, - { - "name": "MEO2", - "type": "CHEM_SPEC" - }, - { - "name": "MEOH", - "type": "CHEM_SPEC" - }, - { - "name": "MEPX", - "type": "CHEM_SPEC" - }, - { - "name": "MGLY", - "type": "CHEM_SPEC" - }, - { - "name": "N2O5", - "type": "CHEM_SPEC" - }, - { - "name": "NO", - "type": "CHEM_SPEC" - }, - { - "name": "NO2", - "type": "CHEM_SPEC" - }, - { - "name": "NO3", - "type": "CHEM_SPEC" - }, - { - "name": "NTR", - "type": "CHEM_SPEC" - }, - { - "name": "O", - "type": "CHEM_SPEC" - }, - { - "name": "O1D", - "type": "CHEM_SPEC" - }, - { - "name": "O3", - "type": "CHEM_SPEC" - }, - { - "name": "OH", - "type": "CHEM_SPEC" - }, - { - "name": "O2", - "type": "CHEM_SPEC" - }, - { - "name": "OLE", - "type": "CHEM_SPEC" - }, - { - "name": "OPEN", - "type": "CHEM_SPEC" - }, - { - "name": "PACD", - "type": "CHEM_SPEC" - }, - { - "name": "PAN", - "type": "CHEM_SPEC" - }, - { - "name": "PANX", - "type": "CHEM_SPEC" - }, - { - "name": "PAR", - "type": "CHEM_SPEC" - }, - { - "name": "PNA", - "type": "CHEM_SPEC" - }, - { - "name": "ROOH", - "type": "CHEM_SPEC" - }, - { - "name": "ROR", - "type": "CHEM_SPEC" - }, - { - "name": "SESQ", - "type": "CHEM_SPEC" - }, - { - "name": "SO2", - "type": "CHEM_SPEC" - }, - { - "name": "SULF", - "type": "CHEM_SPEC" - }, - { - "name": "TERP", - "type": "CHEM_SPEC" - }, - { - "name": "TO2", - "type": "CHEM_SPEC" - }, - { - "name": "TOL", - "type": "CHEM_SPEC" - }, - { - "name": "TOLRO2", - "type": "CHEM_SPEC" - }, - { - "name": "XO2", - "type": "CHEM_SPEC" - }, - { - "name": "XO2N", - "type": "CHEM_SPEC" - }, - { - "name": "XYL", - "type": "CHEM_SPEC" - }, - { - "name": "XYLRO2", - "type": "CHEM_SPEC" - }, - { - "name": "irr__01027d6a-12d0-415a-8643-b9680a8e6120", - "type": "CHEM_SPEC" - }, - { - "name": "irr__0146db6b-462a-4f11-a502-80b853f7b590", - "type": "CHEM_SPEC" - }, - { - "name": "irr__028f8a60-758f-4105-87ab-aed854799b91", - "type": "CHEM_SPEC" - }, - { - "name": "irr__02d3eb59-5dca-42d7-9e62-38301ef2c597", - "type": "CHEM_SPEC" - }, - { - "name": "irr__02d7d09b-3a49-4528-98ed-9bc5b4ceccd9", - "type": "CHEM_SPEC" - }, - { - "name": "irr__03a6ae79-c76c-4347-8ce2-b9a5dbd54ede", - "type": "CHEM_SPEC" - }, - { - "name": "irr__05d4ca36-96c6-4475-9b3f-01774f7b9973", - "type": "CHEM_SPEC" - }, - { - "name": "irr__063a20f4-ff57-4a43-84e8-5736d0a8a2ec", - "type": "CHEM_SPEC" - }, - { - "name": "irr__06bbd23b-5410-414d-8f4c-e8ed58d37f37", - "type": "CHEM_SPEC" - }, - { - "name": "irr__06eec65e-458a-43e4-9daa-70e9a2ffc646", - "type": "CHEM_SPEC" - }, - { - "name": "irr__07b1d155-66d3-4b2f-9110-295e3b858e5d", - "type": "CHEM_SPEC" - }, - { - "name": "irr__0c649afe-c1c5-4a37-a6a1-6001af784b25", - "type": "CHEM_SPEC" - }, - { - "name": "irr__0cf41501-fb3a-485d-94f0-f4721e5506b7", - "type": "CHEM_SPEC" - }, - { - "name": "irr__0d11bbdc-b0ba-495d-acdb-b31695845454", - "type": "CHEM_SPEC" - }, - { - "name": "irr__0d48ccb9-956f-4108-b38e-4f4e0f1d6e8c", - "type": "CHEM_SPEC" - }, - { - "name": "irr__0ea8d3a5-3619-49b2-a5be-cb43dfdf0ca8", - "type": "CHEM_SPEC" - }, - { - "name": "irr__10b964b2-f8d2-44ea-b664-ba9c3a70b6f8", - "type": "CHEM_SPEC" - }, - { - "name": "irr__116b2002-5c26-4c63-8355-7d490d8f2ca6", - "type": "CHEM_SPEC" - }, - { - "name": 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b/tests/configs/full_gas_phase_mechanism_config/initial_conditions.csv index 26479c66..fc5193ae 100644 --- a/tests/configs/full_gas_phase_mechanism_config/initial_conditions.csv +++ b/tests/configs/full_gas_phase_mechanism_config/initial_conditions.csv @@ -1,2 +1,2 @@ -PHOT.EMIS_NO.s-1,PHOT.EMIS_NO2.s-1,PHOT.EMIS_CO.s-1,PHOT.EMIS_SO2.s-1,PHOT.EMIS_FORM.s-1,PHOT.EMIS_MEOH.s-1,PHOT.EMIS_ALD2.s-1,PHOT.EMIS_PAR.s-1,PHOT.EMIS_ETH.s-1,PHOT.EMIS_OLE.s-1,PHOT.EMIS_IOLE.s-1,PHOT.EMIS_TOL.s-1,PHOT.EMIS_XYL.s-1,PHOT.EMIS_ISOP.s-1,PHOT.O3->O1D.s-1,PHOT.O3->O3P.s-1,PHOT.NO3->NO2.s-1,PHOT.NO3->NO.s-1,PHOT.HONO.s-1,PHOT.H2O2.s-1,PHOT.PNA.s-1,PHOT.HNO3.s-1,PHOT.NTR.s-1,PHOT.ROOH.s-1,PHOT.MEPX.s-1,PHOT.FORM->HO2.s-1,PHOT.FORM->CO.s-1,PHOT.PACD.s-1,PHOT.ALDX.s-1,PHOT.OPEN.s-1,PHOT.MGLY.s-1,PHOT.ISPD.s-1,PHOT.PAN.s-1,PHOT.O2.s-1,PHOT.N2O5.s-1,PHOT.CL2.s-1,PHOT.PANX.s-1,PHOT.NO2.s-1,PHOT.ALD2.s-1 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"initial_conditions.csv": {} + }, + "model components": [ + { + "type": "CAMP", + "configuration file": "camp_data/config.json", + "override species": { + "M": { + "mixing ratio mol mol-1": 1 } - ] + }, + "suppress output": { + "M": {} + } + } + ] } \ No newline at end of file diff --git a/tests/expected_results/full_gas_phase_mechanism.csv b/tests/expected_results/full_gas_phase_mechanism.csv index c73c8e10..7cfe561c 100644 --- a/tests/expected_results/full_gas_phase_mechanism.csv +++ b/tests/expected_results/full_gas_phase_mechanism.csv @@ -1,182 +1,182 @@ 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diff --git a/tests/test_analytical.py b/tests/test_analytical.py index fcb62569..c3eceb56 100644 --- a/tests/test_analytical.py +++ b/tests/test_analytical.py @@ -11,9 +11,6 @@ def test_run(self): conditions_path = "configs/analytical_config/my_config.json" camp_path = "configs/analytical_config/camp_data" - # conditions_path = "./src/configs/UI_test/UI_test_config.json" - # camp_path = "./src/configs/UI_test/camp_data" - box_model.readConditionsFromJson(conditions_path) box_model.create_solver(camp_path) diff --git a/tests/test_chapman.py b/tests/test_chapman.py index 0883ee6d..f9dfa69c 100644 --- a/tests/test_chapman.py +++ b/tests/test_chapman.py @@ -52,6 +52,7 @@ def test_run(self): float(model_output_concs[i][j]), float(test_output_concs[i][j]), rel_tol=1e-8, + abs_tol=1e-15, ), f"Arrays differ at index ({i}, {j}) for " diff --git a/tests/test_full_gas_phase_mechanism.py b/tests/test_full_gas_phase_mechanism.py index 1c7a8104..36ff313d 100644 --- a/tests/test_full_gas_phase_mechanism.py +++ b/tests/test_full_gas_phase_mechanism.py @@ -85,7 +85,6 @@ def test_run(self): "CONC.NO3", "CONC.HO2", "CONC.NO", - "CONC.M", "CONC.SULF", "CONC.HOCL", "CONC.OH", @@ -109,8 +108,9 @@ def test_run(self): assert math.isclose( float(model_output_concs[i][j]), float(test_output_concs[i][j]), - rel_tol=1e-7, - ), f"Arrays differ at index ({i}, {j})" + rel_tol=1e-4, + abs_tol=1e-4, + ), f"Arrays differ at index ({i}, {j}, species {concs_to_test[j]})" if __name__ == "__main__": From 66dbfaf909837283c791d25e8c4e3dc2ada9a542 Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Fri, 9 Aug 2024 06:26:04 -0500 Subject: [PATCH 2/5] removing commented out code --- src/acom_music_box/music_box.py | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 3a3bd22a..94c587b3 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -525,10 +525,6 @@ def solve(self, output_path = None): GAS_CONSTANT = BOLTZMANN_CONSTANT * AVOGADRO_CONSTANT air_density = curr_conditions.pressure / (GAS_CONSTANT * curr_conditions.temperature) - # #updates M accordingly - # if 'M' in species_constant_ordering: - # ordered_concentrations[species_constant_ordering['M']] = air_density - #solves and updates concentration values in concentration array if (not ordered_concentrations): logger.info("Warning: ordered_concentrations list is empty.") From a0f512cd72314c0efac1fab1b33a0b7d9183f2bb Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Fri, 9 Aug 2024 06:27:28 -0500 Subject: [PATCH 3/5] calling unit tests --- .github/workflows/CI_Tests.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/workflows/CI_Tests.yml b/.github/workflows/CI_Tests.yml index ac1c6fa0..c7f0fc3c 100644 --- a/.github/workflows/CI_Tests.yml +++ b/.github/workflows/CI_Tests.yml @@ -27,6 +27,9 @@ jobs: - name: Install this package run: pip install -e . + - name: Run pytest + run: pytest tests + - name: Run the smoke tests run: | music_box configFile=tests/configs/analytical_config/my_config.json outputDir=tests/configs/analytical_config From 90f106954027e33a680f956e37c1c63ca7cdbb50 Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Fri, 9 Aug 2024 06:28:29 -0500 Subject: [PATCH 4/5] requirements --- .github/workflows/CI_Tests.yml | 4 +++- requirements.txt | 1 - 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI_Tests.yml b/.github/workflows/CI_Tests.yml index c7f0fc3c..5b8e4ff1 100644 --- a/.github/workflows/CI_Tests.yml +++ b/.github/workflows/CI_Tests.yml @@ -22,7 +22,9 @@ jobs: cache: 'pip' - name: Install dependencies - run: python -m pip install --upgrade pip + run: | + python -m pip install --upgrade pip + pip install -r requirements.txt - name: Install this package run: pip install -e . diff --git a/requirements.txt b/requirements.txt index f3ddcdcc..46a81507 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,4 +1,3 @@ -musica==0.7.0 pandas pipx pytest From d65930427ccd8a9873fe5da593f544f612d6763f Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Fri, 9 Aug 2024 06:30:37 -0500 Subject: [PATCH 5/5] changing directory --- .github/workflows/CI_Tests.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI_Tests.yml b/.github/workflows/CI_Tests.yml index 5b8e4ff1..25506b0e 100644 --- a/.github/workflows/CI_Tests.yml +++ b/.github/workflows/CI_Tests.yml @@ -30,7 +30,7 @@ jobs: run: pip install -e . - name: Run pytest - run: pytest tests + run: cd tests && pytest - name: Run the smoke tests run: |