diff --git a/streamlit/Introduction.py b/streamlit/Introduction.py index f689cf7..407a25e 100644 --- a/streamlit/Introduction.py +++ b/streamlit/Introduction.py @@ -44,7 +44,7 @@ def run_app(): app_view.st_space(space_width=3) #Set funding acknowledgement - set_acknowlegent_info(col) + set_acknowlegent_info() diff --git a/streamlit/app_scripts/app_access.py b/streamlit/app_scripts/app_access.py index c387d51..2dd54a0 100644 --- a/streamlit/app_scripts/app_access.py +++ b/streamlit/app_scripts/app_access.py @@ -36,6 +36,12 @@ def get_path_to_light_style_css(): light_style_css_path = os.path.join(html_path, "light_style.css") return light_style_css_path +@st.cache_data +def get_path_to_custom_style_css(): + html_path = get_path_to_html_dir() + light_style_css_path = os.path.join(html_path, "light_style.css") + return light_style_css_path + @st.cache_data def get_path_to_dark_style_css(): html_path = get_path_to_html_dir() diff --git a/streamlit/app_scripts/app_controller.py b/streamlit/app_scripts/app_controller.py index 4ba6659..eb18c88 100644 --- a/streamlit/app_scripts/app_controller.py +++ b/streamlit/app_scripts/app_controller.py @@ -94,8 +94,8 @@ def set_material_description(): def get_results_data(file_names): return view.GetResultsData(file_names) -def set_acknowlegent_info(col): - return view.SetAcknowledgementInfo(col) +def set_acknowlegent_info(): + return view.SetAcknowledgementInfo() ##################################### diff --git a/streamlit/app_scripts/app_parameter_model.py b/streamlit/app_scripts/app_parameter_model.py index e1f050e..616de1e 100644 --- a/streamlit/app_scripts/app_parameter_model.py +++ b/streamlit/app_scripts/app_parameter_model.py @@ -10,6 +10,7 @@ import os import sys import streamlit as st +import math ############################## # Set page directory to base level to allow for module import from different folder @@ -148,15 +149,26 @@ def set_increment(self): """ if self.type == float.__name__: - average_value = 0.5*(self.min_value + self.max_value) - five_percent_of_value = "%e" % (0.05 * average_value) + average_value = 0.5 * (self.min_value + self.max_value) + if average_value == 0: + self.increment = 1e-17 + return - decimal, exponential = five_percent_of_value.split("e") + # Calculate the order of magnitude + order_of_magnitude = math.floor(math.log10(abs(average_value))) - self.increment = round( - float(ceil(float(decimal)) * 10 ** int(exponential)), - 2 - ) + # Determine a base increment which is a power of 10 + base_increment = 10 ** order_of_magnitude + + # Adjust the increment to be more user-friendly + if average_value < 1: + self.increment = base_increment / 10 + else: + self.increment = base_increment / 2 + + # Further refinement for very small values + if abs(self.increment) < 1e-10: + self.increment = 1e-10 else: self.increment = 1 diff --git a/streamlit/app_scripts/app_view.py b/streamlit/app_scripts/app_view.py index e971ae5..61e2271 100644 --- a/streamlit/app_scripts/app_view.py +++ b/streamlit/app_scripts/app_view.py @@ -184,9 +184,8 @@ class SetAcknowledgementInfo: """ Used to render the info on the funding of the project on the 'Introduction' page. """ - def __init__(self,col): + def __init__(self): - self.col = col self.text = "This project has received [funding](https://github.com/BattMoTeam/BattMo#) from the European Union" self.flag_image = Image.open(os.path.join(app_access.get_path_to_images_dir(), "flag_of_europe.jpg")) @@ -752,8 +751,42 @@ def set_format(_self,value): max_readable_value = 10000 min_readable_value = 0.001 is_readable = value < max_readable_value and value > min_readable_value - format = "%g" if is_readable else "%.2e" + format = "%.2g" if is_readable else "%.2e" return format + + @st.cache_data + def set_increment(_self, value): + """ + Calculates increment from min and max values. + Increment is used to define the number input widget. + """ + + if type(value) == float: + if value == 0: + increment = 1e-17 + return increment + + # Calculate the order of magnitude + order_of_magnitude = math.floor(math.log10(abs(value))) + + # Determine a base increment which is a power of 10 + base_increment = 10 ** order_of_magnitude + + # Adjust the increment to be more user-friendly + if value < 1: + increment = base_increment / 10 + else: + increment = base_increment / 2 + + # Further refinement for very small values + if abs(increment) < 1e-10: + increment = 1e-10 + + return float(increment) + else: + increment = 1 + + return int(increment) def set_tabs(self): @@ -1184,16 +1217,20 @@ def fill_category_protocol(self, category_id,category_display_name, category_nam key="input_{}_{}".format(non_material_component_id, parameter_id), #format=parameter.format, format = self.set_format(parameter.options.get(selected_parameter_id).value), - step=parameter.increment, + step=self.set_increment(parameter.options.get(selected_parameter_id).value), label_visibility="collapsed" ) else: - value_list = ast.literal_eval(parameter.options.get(selected_parameter_id).value) + try: + value_list = ast.literal_eval(parameter.options.get(selected_parameter_id).value) + except: + value_list = [parameter.options.get(selected_parameter_id).value] + name_col.write(parameter.display_name) user_input = input_col.selectbox( label=parameter.display_name, options=value_list, - key="input_{}_{}".format(non_material_component_id, parameter_id), + key="input_{}_{}_{}".format(non_material_component_id, parameter_id,Protocol_name), label_visibility="collapsed", ) parameter.set_selected_value(user_input) @@ -1257,7 +1294,7 @@ def fill_user_defined_expander(self,parameters,category_parameters,component_par key="input_{}_{}".format(category_id, parameter.id), # format=parameter.format, format = self.set_format(parameter.default_value), - step=parameter.increment, + step=self.set_increment(parameter.default_value), label_visibility="collapsed" ) @@ -1569,7 +1606,7 @@ def fill_non_material_components(self,density,category_display_name,category_par key=input_key, # format=non_material_parameter.format, format = self.set_format(non_material_parameter.options.get(selected_parameter_id).value), - step=non_material_parameter.increment, + step=self.set_increment(non_material_parameter.options.get(selected_parameter_id).value), label_visibility="collapsed", disabled = False ) @@ -1589,8 +1626,8 @@ def fill_non_material_components(self,density,category_display_name,category_par min_value=non_material_parameter.min_value, max_value=non_material_parameter.max_value, key=input_key, - format=non_material_parameter.format, - step=non_material_parameter.increment, + format=self.set_format(st.session_state[input_value]), + step=self.set_increment(st.session_state[input_value]), label_visibility="collapsed", disabled = not st.session_state[checkbox_key] ) @@ -1674,7 +1711,7 @@ def fill_non_material_components(self,density,category_display_name,category_par key=input_value+str(np.random.rand(100)), # format=non_material_parameter.format, format = self.set_format(st.session_state[input_value]), - step=non_material_parameter.increment, + step=self.set_increment(st.session_state[input_value]), label_visibility="collapsed", disabled = not st.session_state[checkbox_key] ) @@ -1710,7 +1747,7 @@ def fill_non_material_components(self,density,category_display_name,category_par key=input_value+str(np.random.rand(100)), # format=non_material_parameter.format, format = self.set_format(st.session_state[input_value]), - step=non_material_parameter.increment, + step=self.set_increment(st.session_state[input_value]), label_visibility="collapsed", disabled = not st.session_state[checkbox_key] ) @@ -1748,7 +1785,7 @@ def fill_non_material_components(self,density,category_display_name,category_par key=input_value+str(np.random.rand(100)), # format=non_material_parameter.format, format = self.set_format(st.session_state[input_value]), - step=non_material_parameter.increment, + step=self.set_increment(st.session_state[input_value]), label_visibility="collapsed", disabled = not st.session_state[checkbox_key] ) @@ -2137,7 +2174,7 @@ def fill_advanced_expander(self, tab,category_name, category_display_name,catego key="input_{}_{}".format(non_material_component_name, parameter.name), # format=parameter.format, format = self.set_format(parameter.options.get(selected_parameter_id).value), - step=parameter.increment, + step=self.set_increment(parameter.options.get(selected_parameter_id).value), label_visibility="collapsed" ) else: @@ -2191,7 +2228,7 @@ def fill_mass_fraction_column(self,mass_fraction_col,category_id,material_comp_d key="input_{}_{}".format(category_id, parameter.id), # format=parameter.format, format = self.set_format(parameter.default_value), - step=parameter.increment, + step=self.set_increment(parameter.default_value), label_visibility="collapsed" ) @@ -2339,6 +2376,8 @@ def update_json_battmo_input(self): def execute_api_on_click(self, save_run,file_name): + st.session_state["toast"](":green-background[Starting simulation!]", icon='🕙') + ############################## # Set page directory to base level to allow for module import from different folder @@ -2386,32 +2425,32 @@ def execute_api_on_click(self, save_run,file_name): else: - st.session_state.reponse = False - # st.error("The data has not been retrieved succesfully, most probably due to an unsuccesful simulation") - # st.session_state.success = False - # self.success = False + st.session_state.reponse = False + # st.error("The data has not been retrieved succesfully, most probably due to an unsuccesful simulation") + # st.session_state.success = False + # self.success = False - self.success = DivergenceCheck(save_run,False).success + self.success = DivergenceCheck(save_run,False).success - # with open("BattMo_results.pkl", "rb") as f: - # data = pickle.load(f) + # with open("BattMo_results.pkl", "rb") as f: + # data = pickle.load(f) - # with open(os.path.join(app_access.get_path_to_gui_dir(), self.results_folder, uuids), "rb") as pickle_result: - # result = pickle.load(pickle_result) + # with open(os.path.join(app_access.get_path_to_gui_dir(), self.results_folder, uuids), "rb") as pickle_result: + # result = pickle.load(pickle_result) - # with open(os.path.join(app_access.get_path_to_python_dir(), self.temporary_results_file), "wb") as new_pickle_file: - # pickle.dump(result, new_pickle_file) + # with open(os.path.join(app_access.get_path_to_python_dir(), self.temporary_results_file), "wb") as new_pickle_file: + # pickle.dump(result, new_pickle_file) - # clear cache to get new data in hdf5 file (cf Plot_latest_results) - st.cache_data.clear() + # clear cache to get new data in hdf5 file (cf Plot_latest_results) + st.cache_data.clear() - st.session_state.update_par = False - st.session_state.sim_finished = True + st.session_state.update_par = False + st.session_state.sim_finished = True class DivergenceCheck: @@ -2556,6 +2595,7 @@ def divergence_check_logging(self,N, number_of_states,log_messages,results): if self.response == False: self.save_run.error("The data has not been retrieved succesfully, most probably due to an unsuccesful simulation") st.session_state.success = False + st.session_state.transfer_results = False self.success = False elif self.response: @@ -2563,6 +2603,7 @@ def divergence_check_logging(self,N, number_of_states,log_messages,results): self.success = False st.session_state.success = False + st.session_state.transfer_results = False if len(log_messages[()]) > 1: c = self.save_run.container() @@ -2588,6 +2629,7 @@ def divergence_check_logging(self,N, number_of_states,log_messages,results): # Your results are stored under the following name: {temp_file_name}""") st.session_state.success = True + st.session_state.transfer_results = True @@ -3239,8 +3281,8 @@ def render_indicators(self,indicators): "unit": pe_electrode_cap_unit } pe_am_specific_capacity = { - "value":pe_electrode_cap_value, - "unit": pe_electrode_cap_unit + "value":pe_am_cap_value, + "unit": pe_am_cap_unit } @@ -4453,11 +4495,6 @@ def __init__(_self,results,selected_data_sets): def set_graphs(_self): - - #dynamic, colormaps = _self.set_graph_toggles() - - #if dynamic: - st.markdown("# " + _self.dashboard_header) st_space(space_number=1, space_width= 3 ) @@ -4466,9 +4503,6 @@ def set_graphs(_self): _self.set_dynamic_dashboard() - #if colormaps: - # _self.set_colormaps() - def structure_results(_self): if isinstance(_self.selected_data_sets,list) and len(_self.selected_data_sets) >1: @@ -4561,28 +4595,6 @@ def array_and_transpose(data): _self.positive_electrode_potential ] = _self.results - - def set_graph_toggles(_self): - - #dash, color = st.columns((2,5)) - with st.sidebar: - - - display_dynamic_dashboard = st.toggle( - label="Dynamic dashboard", - value=True - ) - - - display_colormaps = st.toggle( - label="Colormaps", - value=False - ) - - - - #st.divider() - return display_dynamic_dashboard, display_colormaps def contains_value(self,array, value): """Utility function to check if the array contains a specific value.""" @@ -4961,9 +4973,7 @@ def view_plots_static(_self,time,state): negative_electrode_concentration_ext = np.full(length_grid_elyte, np.nan) state_index = _self.find_closest_value_index(_self.time_values[i],time) - - if state_index: - + if state_index != None: negative_electrode_concentration_ext[0:length_grid_NE] = dataset[state_index] else: @@ -5002,7 +5012,7 @@ def view_plots_static(_self,time,state): for i,dataset in enumerate(_self.electrolyte_concentration): state_index = _self.find_closest_value_index(_self.time_values[i],time) - if state_index: + if state_index != None: elyte_concentration_ext_list.append(dataset[state_index]) else: elyte_concentration_ext_list.append(np.full(length_grid_elyte, np.nan)) @@ -5043,7 +5053,7 @@ def view_plots_static(_self,time,state): length_grid_PE = len(dataset[0]) positive_electrode_concentration_ext = np.full(length_grid_elyte, np.nan) state_index = _self.find_closest_value_index(_self.time_values[i],time) - if state_index: + if state_index != None: positive_electrode_concentration_ext[-length_grid_PE:] = dataset[state_index] else: positive_electrode_concentration_ext= positive_electrode_concentration_ext @@ -5116,7 +5126,7 @@ def view_plots_static(_self,time,state): length_grid_NE = len(dataset[0]) negative_electrode_potential_ext = np.full(length_grid_elyte, np.nan) state_index = _self.find_closest_value_index(_self.time_values[i],time) - if state_index: + if state_index != None: negative_electrode_potential_ext[0:length_grid_NE] = dataset[state_index] else: @@ -5151,7 +5161,7 @@ def view_plots_static(_self,time,state): for i,dataset in enumerate(_self.electrolyte_potential): state_index = _self.find_closest_value_index(_self.time_values[i],time) - if state_index: + if state_index != None: elyte_potential_ext_list.append(dataset[state_index]) else: @@ -5191,7 +5201,7 @@ def view_plots_static(_self,time,state): length_grid_PE = len(dataset[0]) positive_electrode_potential_ext = np.full(length_grid_elyte, np.nan) state_index = _self.find_closest_value_index(_self.time_values[i],time) - if state_index: + if state_index != None: positive_electrode_potential_ext[-length_grid_PE:] = dataset[state_index] else: diff --git a/streamlit/database/BattMo_gui.db b/streamlit/database/BattMo_gui.db index 08e761a..b44d39e 100644 Binary files a/streamlit/database/BattMo_gui.db and b/streamlit/database/BattMo_gui.db differ diff --git a/streamlit/database/recources/parameter_sets/data_sets/negative_electrode/active_material/user_defined_ne_am.json b/streamlit/database/recources/parameter_sets/data_sets/negative_electrode/active_material/user_defined_ne_am.json index bdd8311..46de6bf 100644 --- a/streamlit/database/recources/parameter_sets/data_sets/negative_electrode/active_material/user_defined_ne_am.json +++ b/streamlit/database/recources/parameter_sets/data_sets/negative_electrode/active_material/user_defined_ne_am.json @@ -7,6 +7,7 @@ "maximum_concentration": 1, "volumetric_surface_area": 1, "density": 1, + "electronic_conductivity": 100.0, "activation_energy_of_diffusion": 5e3, "diffusion_pre_exponential_factor": 3.9e-14, "particle_radius": 1e-6, diff --git a/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/active_material/user_defined_pe_am.json b/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/active_material/user_defined_pe_am.json index dd1b86d..4246283 100644 --- a/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/active_material/user_defined_pe_am.json +++ b/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/active_material/user_defined_pe_am.json @@ -7,6 +7,7 @@ "maximum_concentration": 1, "volumetric_surface_area": 1, "density": 1, + "electronic_conductivity": 100.0, "specific_heat_capacity": 632, "activation_energy_of_diffusion": 5e3, "diffusion_pre_exponential_factor": 1e-14, diff --git a/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/binder/pe_CMC.json b/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/binder/pe_CMC.json index 7aca2f3..4b66ee2 100644 --- a/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/binder/pe_CMC.json +++ b/streamlit/database/recources/parameter_sets/data_sets/positive_electrode/binder/pe_CMC.json @@ -1,12 +1,12 @@ { - "Name": "pe_CMC", - "Header": {}, - "component": "positive_electrode_binder", - "material": true, - "Parameters": { - "density": 1780, - "specific_heat_capacity": 1400, - "thermal_conductivity": 0.165 - - } - } \ No newline at end of file + "Name": "pe_CMC", + "Header": {}, + "component": "positive_electrode_binder", + "material": true, + "Parameters": { + "density": 1600, + "specific_heat_capacity": 1400, + "thermal_conductivity": 0.06 + + } +} \ No newline at end of file diff --git a/streamlit/database/recources/parameter_sets/data_sets/separator/battmo_json_separator.json b/streamlit/database/recources/parameter_sets/data_sets/separator/battmo_json_separator.json index 1032414..f0f050f 100644 --- a/streamlit/database/recources/parameter_sets/data_sets/separator/battmo_json_separator.json +++ b/streamlit/database/recources/parameter_sets/data_sets/separator/battmo_json_separator.json @@ -5,7 +5,6 @@ "Header": {}, "Parameters": { "thickness": 15, - "porosity": 0.4, - "bruggeman_coefficient": 1.5 + "porosity": 0.4 } } \ No newline at end of file diff --git a/streamlit/database/recources/parameter_sets/meta_data/electrolyte_template.json b/streamlit/database/recources/parameter_sets/meta_data/electrolyte_template.json index ca199ea..d826a70 100644 --- a/streamlit/database/recources/parameter_sets/meta_data/electrolyte_template.json +++ b/streamlit/database/recources/parameter_sets/meta_data/electrolyte_template.json @@ -78,7 +78,7 @@ "display_name": "Charge carrier charge number" }, "charge_carrier_transference_number": { - "model_name": ["P3D"], + "model_name": ["P2D","P3D"], "par_class": "material", "difficulty": "basis", "context_type_iri": "https://w3id.org/emmo#EMMO_d97b27cb_61a4_4568_a38b_4edd4f224acc", diff --git a/streamlit/database/recources/parameter_sets/meta_data/ne_active_material_template.json b/streamlit/database/recources/parameter_sets/meta_data/ne_active_material_template.json index 6ad6479..5b1515d 100644 --- a/streamlit/database/recources/parameter_sets/meta_data/ne_active_material_template.json +++ b/streamlit/database/recources/parameter_sets/meta_data/ne_active_material_template.json @@ -101,7 +101,7 @@ "electronic_conductivity": { "model_name": ["P2D","P3D"], "par_class": "material", - "difficulty": "advanced", + "difficulty": "basis", "context_type": "emmo:ElectricConductivity", "context_type_iri": "https://w3id.org/emmo#EMMO_cde4368c_1d4d_4c94_8548_604749523c6d", "max_value": 7e7, diff --git a/streamlit/database/recources/parameter_sets/meta_data/pe_active_material_template.json b/streamlit/database/recources/parameter_sets/meta_data/pe_active_material_template.json index aab3de6..756b351 100644 --- a/streamlit/database/recources/parameter_sets/meta_data/pe_active_material_template.json +++ b/streamlit/database/recources/parameter_sets/meta_data/pe_active_material_template.json @@ -101,7 +101,7 @@ "electronic_conductivity": { "model_name": ["P2D","P3D"], "par_class": "material", - "difficulty": "advanced", + "difficulty": "basis", "context_type": "emmo:ElectricConductivity", "context_type_iri": "https://w3id.org/emmo#EMMO_cde4368c_1d4d_4c94_8548_604749523c6d", "max_value": 7e7, diff --git a/streamlit/database/recources/parameter_sets/meta_data/separator_template.json b/streamlit/database/recources/parameter_sets/meta_data/separator_template.json index 773f544..b86aa05 100644 --- a/streamlit/database/recources/parameter_sets/meta_data/separator_template.json +++ b/streamlit/database/recources/parameter_sets/meta_data/separator_template.json @@ -5,7 +5,7 @@ "specific_heat_capacity": { "model_name": ["P2D","P3D"], "par_class": "material", - "difficulty": "advanced", + "difficulty": "basis", "context_type": "emmo:SpecificHeatCapacity", "context_type_iri": "https://w3id.org/emmo#EMMO_b4f4ed28_d24c_4a00_9583_62ab839abeca", "max_value": 10000.0, @@ -21,7 +21,7 @@ "thermal_conductivity": { "model_name": ["P2D","P3D"], "par_class": "material", - "difficulty": "advanced", + "difficulty": "basis", "context_type": "emmo:ThermalConductivity", "context_type_iri": "https://w3id.org/emmo#EMMO_8dd40ec6_2c5a_43f3_bf64_cadcd447a1c1", "max_value": 1000.0, @@ -37,7 +37,7 @@ "density": { "model_name": ["P2D","P3D"], "par_class": "material", - "difficulty": "advanced", + "difficulty": "basis", "context_type": "emmo:Density", "context_type_iri": "https://w3id.org/emmo#EMMO_06448f64_8db6_4304_8b2c_e785dba82044", "max_value": 10000.0, @@ -85,7 +85,7 @@ "bruggeman_coefficient": { "model_name": ["P2D","P3D"], "par_class": "material", - "difficulty": "basis", + "difficulty": "advanced", "max_value": 5, "min_value": 0.1, "description": "the Bruggeman coefficient for calculating effective transport parameters in porous media", diff --git a/streamlit/html/custom_style.css b/streamlit/html/custom_style.css new file mode 100644 index 0000000..9ed4165 --- /dev/null +++ b/streamlit/html/custom_style.css @@ -0,0 +1,15 @@ +div[data-testid=toastContainer] { + padding: 10px 10px 100px 50px; + align-items: center; +} + +div[data-testid=stToast] { + padding: 20px 10px 40px 10px; + background-color: #0E5DE3; /* blue */ + width: 40%; +} + +[data-testid=toastContainer] [data-testid=stMarkdownContainer] > p { + font-size: 20px; font-style: normal; font-weight: 400; + foreground-color: #ffffff; +} \ No newline at end of file diff --git a/streamlit/input_files/battmo_formatted_input.json b/streamlit/input_files/battmo_formatted_input.json index 69e3a89..e0003b5 100644 --- a/streamlit/input_files/battmo_formatted_input.json +++ b/streamlit/input_files/battmo_formatted_input.json @@ -7,7 +7,7 @@ "Coating": { "thickness": 8.499999999999999e-05, "N": 20, - "effectiveDensity": 1770.4, + "effectiveDensity": 1549.1, "bruggemanCoefficient": 1.5, "ActiveMaterial": { "massFraction": 0.9, @@ -27,7 +27,7 @@ "chargeTransferCoefficient": 0.5, "openCircuitPotential": { "type": "function", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", + "functionname": "computeOCP_Graphite_SiOx_Chen2020", "argumentlist": [ "c", "cmax" @@ -72,8 +72,8 @@ "ActiveMaterial": { "massFraction": 0.9, "density": 4950.0, - "electronicConductivity": 100.0, - "specificHeatCapacity": 632.0, + "electronicConductivity": 0.8, + "specificHeatCapacity": 700.0, "thermalConductivity": 2.1, "Interface": { "saturationConcentration": 51765.0, @@ -87,7 +87,7 @@ "chargeTransferCoefficient": 0.5, "openCircuitPotential": { "type": "function", - "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", + "functionname": "computeOCP_NMC811_Chen2020", "argumentlist": [ "c", "cmax" diff --git a/streamlit/input_files/linked_data_input.json b/streamlit/input_files/linked_data_input.json index 7b328a0..9ab2133 100644 --- a/streamlit/input_files/linked_data_input.json +++ b/streamlit/input_files/linked_data_input.json @@ -186,6 +186,7 @@ "value": { "@type": "emmo:String", "hasStringData": { + "functionname": "computeOCP_Graphite_SiOx_Chen2020", "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", "argument_list": [ "c", @@ -194,12 +195,3241 @@ } } }, + { + "label": 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"c", + "cmax" + ] + } + } + }, + { + "label": "maximum_concentration", + "@type": "echem:MaximumConcentration", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 51765.0 + }, + "unit": { + "label": "MolePerCubicMetre", + "symbol": "mol\u00b7m\u207b\u00b3", + "@type": "emmo:MolePerCubicMetre" + } + }, + { + "label": "volumetric_surface_area", + "@type": "echem:VolumetricSurfaceArea", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 382183.9 + }, + "unit": { + "label": "Metre", + "symbol": "m\u00b2m\u207b\u00b3", + "@type": "emmo:Metre" + } + }, + { + "label": "density", + "@type": "emmo:Density", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 4950.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" + } + }, + { + "label": "number_of_electrons_transferred", + "@type": "emmo:NumberOfEntities", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "activation_energy_of_reaction", + "@type": "emmo:Energy", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 17800.0 }, "unit": { "label": "JoulePerMole", @@ -208,37 +3438,37 @@ } }, { - "label": "diffusion_pre_exponential_factor", + "label": "reaction_rate_constant", "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 3.9e-14 + "hasNumericalData": 3.545e-11 }, "unit": { - "label": "ReciprocalSecond", - "symbol": "s\u207b\u00b9", - "@type": "emmo:ReciprocalSecond" + "label": "MolePerSquareMetrePerSecond", + "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", + "@type": "emmo:MolePerSquareMetrePerSecond" } }, { - "label": "particle_radius", - "@type": "emmo:Radius", + "label": "maximum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1e-06 + "hasNumericalData": 0.2661 }, "unit": { - "label": "Metre", - "symbol": "m", - "@type": "emmo:Metre" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "mass_fraction", - "@type": "emmo:MassFraction", + "label": "minimum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.9 + "hasNumericalData": 0.9084 }, "unit": { "label": "UnitOne", @@ -247,37 +3477,65 @@ } }, { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", + "label": "open_circuit_potential", + "@type": "string", + "value": { + "@type": "emmo:String", + "hasStringData": { + "functionname": "computeOCP_NMC811_Chen2020", + "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", + "argument_list": [ + "c", + "cmax" + ] + } + } + }, + { + "label": "maximum_concentration", + "@type": "echem:MaximumConcentration", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1.04 + "hasNumericalData": 51765.0 }, "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" + "label": "MolePerCubicMetre", + "symbol": "mol\u00b7m\u207b\u00b3", + "@type": "emmo:MolePerCubicMetre" } }, { - "label": "electronic_conductivity", - "@type": "emmo:ElectricConductivity", + "label": "volumetric_surface_area", + "@type": "echem:VolumetricSurfaceArea", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 100.0 + "hasNumericalData": 382183.9 }, "unit": { - "label": "SiemensPerMetre", - "symbol": "S\u00b7m\u207b\u00b9", - "@type": "emmo:SiemensPerMetre" + "label": "Metre", + "symbol": "m\u00b2m\u207b\u00b3", + "@type": "emmo:Metre" } }, { - "label": "number_of_discrete_cells_particle_radius", + "label": "density", + "@type": "emmo:Density", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 4950.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" + } + }, + { + "label": "number_of_electrons_transferred", "@type": "emmo:NumberOfEntities", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 10 + "hasNumericalData": 1 }, "unit": { "label": "UnitOne", @@ -286,100 +3544,96 @@ } }, { - "label": "specific_capacity", - "@type": "emmo:SpecificCapacity", + "label": "activation_energy_of_reaction", + "@type": "emmo:Energy", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 306.44157263296455 + "hasNumericalData": 17800.0 }, "unit": { - "label": "MiliAmpereHourPerGram", - "symbol": "mAh\u00b7g\u207b\u00b9", - "@type": "emmo:MiliAmpereHourPerGram" + "label": "JoulePerMole", + "symbol": "J\u00b7mol\u207b\u00b9\u00b7", + "@type": "emmo:JoulePerMole" } - } - ] - }, - "hasBinder": { - "label": "Binder", - "@type": "echem:Binder", - "hasQuantitativeProperty": [ + }, { - "label": "density", - "@type": "emmo:Density", + "label": "reaction_rate_constant", + "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1780.0 + "hasNumericalData": 3.545e-11 }, "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" + "label": "MolePerSquareMetrePerSecond", + "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", + "@type": "emmo:MolePerSquareMetrePerSecond" } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "maximum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1400.0 + "hasNumericalData": 0.2661 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", + "label": "minimum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.165 + "hasNumericalData": 0.9084 }, "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "density", - "@type": "emmo:Density", + "label": "open_circuit_potential", + "@type": "string", "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 1780.0 - }, - "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" + "@type": "emmo:String", + "hasStringData": { + "functionname": "computeOCP_NMC811_Chen2020", + "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", + "argument_list": [ + "c", + "cmax" + ] + } } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "maximum_concentration", + "@type": "echem:MaximumConcentration", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1400.0 + "hasNumericalData": 51765.0 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "MolePerCubicMetre", + "symbol": "mol\u00b7m\u207b\u00b3", + "@type": "emmo:MolePerCubicMetre" } }, { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", + "label": "volumetric_surface_area", + "@type": "echem:VolumetricSurfaceArea", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.165 + "hasNumericalData": 382183.9 }, "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" + "label": "Metre", + "symbol": "m\u00b2m\u207b\u00b3", + "@type": "emmo:Metre" } }, { @@ -387,7 +3641,7 @@ "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1780.0 + "hasNumericalData": 4950.0 }, "unit": { "label": "GramPerCubicMetre", @@ -396,100 +3650,109 @@ } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "number_of_electrons_transferred", + "@type": "emmo:NumberOfEntities", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1400.0 + "hasNumericalData": 1 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", + "label": "activation_energy_of_reaction", + "@type": "emmo:Energy", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.165 + "hasNumericalData": 17800.0 }, "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" + "label": "JoulePerMole", + "symbol": "J\u00b7mol\u207b\u00b9\u00b7", + "@type": "emmo:JoulePerMole" } }, { - "label": "mass_fraction", - "@type": "emmo:MassFraction", + "label": "reaction_rate_constant", + "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.05 + "hasNumericalData": 3.545e-11 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "MolePerSquareMetrePerSecond", + "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", + "@type": "emmo:MolePerSquareMetrePerSecond" } }, { - "label": "electronic_conductivity", - "@type": "emmo:ElectricConductivity", + "label": "maximum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 100.0 + "hasNumericalData": 0.2661 }, "unit": { - "label": "SiemensPerMetre", - "symbol": "S\u00b7m\u207b\u00b9", - "@type": "emmo:SiemensPerMetre" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } - } - ] - }, - "hasConductiveAdditive": { - "label": "Additive", - "@type": "echem:ConductiveAdditive", - "hasQuantitativeProperty": [ + }, { - "label": "density", - "@type": "emmo:Density", + "label": "minimum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1800.0 + "hasNumericalData": 0.9084 }, "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "open_circuit_potential", + "@type": "string", + "value": { + "@type": "emmo:String", + "hasStringData": { + "functionname": "computeOCP_NMC811_Chen2020", + "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", + "argument_list": [ + "c", + "cmax" + ] + } } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "maximum_concentration", + "@type": "echem:MaximumConcentration", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 300.0 + "hasNumericalData": 51765.0 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "MolePerCubicMetre", + "symbol": "mol\u00b7m\u207b\u00b3", + "@type": "emmo:MolePerCubicMetre" } }, { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", + "label": "volumetric_surface_area", + "@type": "echem:VolumetricSurfaceArea", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.5 + "hasNumericalData": 382183.9 }, "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" + "label": "Metre", + "symbol": "m\u00b2m\u207b\u00b3", + "@type": "emmo:Metre" } }, { @@ -497,7 +3760,7 @@ "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1800.0 + "hasNumericalData": 4950.0 }, "unit": { "label": "GramPerCubicMetre", @@ -506,121 +3769,130 @@ } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "number_of_electrons_transferred", + "@type": "emmo:NumberOfEntities", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 300.0 + "hasNumericalData": 1 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", + "label": "activation_energy_of_reaction", + "@type": "emmo:Energy", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.5 + "hasNumericalData": 17800.0 }, "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" + "label": "JoulePerMole", + "symbol": "J\u00b7mol\u207b\u00b9\u00b7", + "@type": "emmo:JoulePerMole" } }, { - "label": "density", - "@type": "emmo:Density", + "label": "reaction_rate_constant", + "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1800.0 + "hasNumericalData": 3.545e-11 }, "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" + "label": "MolePerSquareMetrePerSecond", + "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", + "@type": "emmo:MolePerSquareMetrePerSecond" } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "maximum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 300.0 + "hasNumericalData": 0.2661 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", + "label": "minimum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.5 + "hasNumericalData": 0.9084 }, "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "mass_fraction", - "@type": "emmo:MassFraction", + "label": "open_circuit_potential", + "@type": "string", + "value": { + "@type": "emmo:String", + "hasStringData": { + "functionname": "computeOCP_NMC811_Chen2020", + "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", + "argument_list": [ + "c", + "cmax" + ] + } + } + }, + { + "label": "maximum_concentration", + "@type": "echem:MaximumConcentration", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.05 + "hasNumericalData": 51765.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "MolePerCubicMetre", + "symbol": "mol\u00b7m\u207b\u00b3", + "@type": "emmo:MolePerCubicMetre" } }, { - "label": "electronic_conductivity", - "@type": "emmo:ElectricConductivity", + "label": "volumetric_surface_area", + "@type": "echem:VolumetricSurfaceArea", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 100.0 + "hasNumericalData": 382183.9 }, "unit": { - "label": "SiemensPerMetre", - "symbol": "S\u00b7m\u207b\u00b9", - "@type": "emmo:SiemensPerMetre" + "label": "Metre", + "symbol": "m\u00b2m\u207b\u00b3", + "@type": "emmo:Metre" } - } - ] - }, - "hasNegativeElectrode": { - "label": "Negative electrode properties", - "@type": "echem:NegativeElectrode", - "hasQuantitativeProperty": [ + }, { - "label": "coating_thickness", - "@type": "emmo:Thickness", + "label": "density", + "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 85.0 + "hasNumericalData": 4950.0 }, "unit": { - "label": "MicroMetre", - "symbol": "\u03bcm", - "@type": "emmo:MicroMetre" + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { - "label": "coating_porosity", - "@type": "emmo:Porosity", + "label": "number_of_electrons_transferred", + "@type": "emmo:NumberOfEntities", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.2 + "hasNumericalData": 1 }, "unit": { "label": "UnitOne", @@ -629,50 +3901,50 @@ } }, { - "label": "mass_loading", - "@type": "emmo:MassLoading", + "label": "activation_energy_of_reaction", + "@type": "emmo:Energy", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 15.0484 + "hasNumericalData": 17800.0 }, "unit": { - "label": "MiliGramPerCubicCentiMeter", - "symbol": "mg\u00b7cm\u207b\u00b2", - "@type": "emmo:MiliGramPerCubicCentiMeter" + "label": "JoulePerMole", + "symbol": "J\u00b7mol\u207b\u00b9\u00b7", + "@type": "emmo:JoulePerMole" } }, { - "label": "bruggeman_coefficient", + "label": "reaction_rate_constant", "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1.5 + "hasNumericalData": 3.545e-11 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "MolePerSquareMetrePerSecond", + "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", + "@type": "emmo:MolePerSquareMetrePerSecond" } }, { - "label": "current_collector_thickness", - "@type": "emmo:Thickness", + "label": "maximum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 9.0 + "hasNumericalData": 0.2661 }, "unit": { - "label": "MicroMetre", - "symbol": "\u03bcm", - "@type": "emmo:MicroMetre" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "number_of_discrete_cells_electrode", - "@type": "emmo:NumberOfEntities", + "label": "minimum_lithium_stoichiometry", + "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 20 + "hasNumericalData": 0.9084 }, "unit": { "label": "UnitOne", @@ -681,28 +3953,20 @@ } }, { - "label": "electrode_capacity", - "@type": "emmo:Capacity", + "label": "open_circuit_potential", + "@type": "string", "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 1120.5836528712066 - }, - "unit": { - "label": "MiliAmpereHour", - "symbol": "mAh", - "@type": "emmo:MiliAmpereHour" + "@type": "emmo:String", + "hasStringData": { + "functionname": "computeOCP_NMC811_Chen2020", + "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", + "argument_list": [ + "c", + "cmax" + ] + } } - } - ] - } - }, - "hasPositiveElectrode": { - "label": "Positive electrode", - "@type": "echem:PositiveElectrode", - "hasActiveMaterial": { - "label": "Active Material", - "@type": "echem:ActiveMaterial", - "hasQuantitativeProperty": [ + }, { "label": "maximum_concentration", "@type": "echem:MaximumConcentration", @@ -813,6 +4077,7 @@ "value": { "@type": "emmo:String", "hasStringData": { + "functionname": "computeOCP_NMC811_Chen2020", "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", "argument_list": [ "c", @@ -822,16 +4087,16 @@ } }, { - "label": "particle_radius", - "@type": "emmo:Radius", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 5e-07 + "hasNumericalData": 700.0 }, "unit": { - "label": "Metre", - "symbol": "m", - "@type": "emmo:Metre" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { @@ -854,28 +4119,15 @@ "@type": "emmo:Numerical", "hasNumericalData": 80000.0 }, - "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - "@type": "emmo:JoulePerMole" - } - }, - { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 632.0 - }, - "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "unit": { + "label": "JoulePerMole", + "symbol": "J\u00b7mol\u207b\u00b9\u00b7", + "@type": "emmo:JoulePerMole" } }, { "label": "diffusion_pre_exponential_factor", - "@type": "string", + "@type": null, "value": { "@type": "emmo:Numerical", "hasNumericalData": 1e-14 @@ -886,6 +4138,19 @@ "@type": "emmo:ReciprocalSecond" } }, + { + "label": "particle_radius", + "@type": "emmo:Radius", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 5e-07 + }, + "unit": { + "label": "Metre", + "symbol": "m", + "@type": "emmo:Metre" + } + }, { "label": "mass_fraction", "@type": "emmo:MassFraction", @@ -912,19 +4177,6 @@ "@type": "emmo:WattPerMetreKelvin" } }, - { - "label": "electronic_conductivity", - "@type": "emmo:ElectricConductivity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 100.0 - }, - "unit": { - "label": "SiemensPerMetre", - "symbol": "S\u00b7m\u207b\u00b9", - "@type": "emmo:SiemensPerMetre" - } - }, { "label": "number_of_discrete_cells_particle_radius", "@type": "emmo:NumberOfEntities", @@ -2569,6 +5821,141 @@ "@type": "emmo:UnitOne" } }, + { + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1518.0 + }, + "unit": { + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" + } + }, + { + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.099 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" + } + }, + { + "label": "density", + "@type": "emmo:Density", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1200 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" + } + }, + { + "label": "conductivity", + "@type": "string", + "value": { + "@type": "emmo:String", + "hasStringData": { + "functionname": "computeElectrolyteConductivity_Chen2020", + "function": "0.1297*(c/1000)^3 - 2.51*(c/1000)^(1.5) + 3.329*(c/1000)", + "argument_list": [ + "c" + ] + } + } + }, + { + "label": "diffusion_coefficient", + "@type": "string", + "value": { + "@type": "emmo:String", + "hasStringData": { + "functionname": "computeDiffusionCoefficient_Chen2020", + "function": "8.794*10^(-11)*(c/1000)^2 - 3.972*10^(-10)*(c/1000) + 4.862*10^(-10)", + "argument_list": [ + "c" + ] + } + } + }, + { + "label": "charge_carrier_name", + "@type": "echem:ChargeCarrierIon", + "value": { + "@type": "emmo:String", + "hasStringData": "Li" + } + }, + { + "label": "charge_carrier_charge_number", + "@type": "emmo:ChargeNumber", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "charge_carrier_transference_number", + "@type": "string", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.2594 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "counter_ion_name", + "@type": "string", + "value": { + "@type": "emmo:String", + "hasStringData": "PF6" + } + }, + { + "label": "counter_ion_charge_number", + "@type": "emmo:ChargeNumber", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": -1 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "counter_ion_transference_number", + "@type": "string", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.7406 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, { "label": "concentration", "@type": "string", @@ -2641,16 +6028,81 @@ } }, { - "label": "bruggeman_coefficient", - "@type": null, + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1.5 + "hasNumericalData": 1692.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9.K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" + } + }, + { + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.334 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9.K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" + } + }, + { + "label": "density", + "@type": "emmo:Density", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 946.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" + } + }, + { + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1692.0 + }, + "unit": { + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9.K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" + } + }, + { + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.334 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9.K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" + } + }, + { + "label": "density", + "@type": "emmo:Density", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 946.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { @@ -2679,6 +6131,19 @@ "@type": "emmo:UnitOne" } }, + { + "label": "bruggeman_coefficient", + "@type": "string", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1.5 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, { "label": "number_of_discrete_cells_separator", "@type": "emmo:NumberOfEntities", @@ -2768,7 +6233,7 @@ "@type": "emmo:N/PRatio", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1.07 + "hasNumericalData": 0.94 }, "unit": { "label": "UnitOne", @@ -2781,7 +6246,7 @@ "@type": "emmo:CellMass", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 31.7796972032 + "hasNumericalData": 31.2932719532 }, "unit": { "label": "Gram", @@ -2794,7 +6259,7 @@ "@type": null, "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1047.6223333812661 + "hasNumericalData": 980.5106962623056 }, "unit": { "label": "AmpereHour", diff --git a/streamlit/output_files/battmo_results.hdf5 b/streamlit/output_files/battmo_results.hdf5 index a5fb6f0..80334ec 100644 Binary files a/streamlit/output_files/battmo_results.hdf5 and b/streamlit/output_files/battmo_results.hdf5 differ diff --git a/streamlit/output_files/calculated_values.json b/streamlit/output_files/calculated_values.json index 0027f54..171832a 100644 --- a/streamlit/output_files/calculated_values.json +++ b/streamlit/output_files/calculated_values.json @@ -1,11 +1,11 @@ { "calculatedParameters": { "effective_density": { - "negative_electrode": 1770.4, + "negative_electrode": 1549.1, "positive_electrode": 3151.12 }, "mass_loadings": { - "negative_electrode": 15.0484, + "negative_electrode": 13.16735, "positive_electrode": 23.948511999999994 } } diff --git a/streamlit/pages/1_Simulation.py b/streamlit/pages/1_Simulation.py index 06b5c78..d659fb2 100644 --- a/streamlit/pages/1_Simulation.py +++ b/streamlit/pages/1_Simulation.py @@ -22,7 +22,8 @@ # set config before import to avoid streamlit error sys.path.insert(0, os.path.dirname(os.path.dirname(os.path.abspath(__file__)))) -from app_scripts.app_controller import get_app_controller, log_memory_usage +from app_scripts.app_controller import get_app_controller, log_memory_usage, set_acknowlegent_info +from app_scripts import app_view,app_access # Get page name @@ -45,6 +46,9 @@ if "success" not in st.session_state: st.session_state.success = None +if "transfer_results" not in st.session_state: + st.session_state.transfer_results = None + if "response" not in st.session_state: st.session_state.response = None @@ -68,10 +72,16 @@ # Store the temp_dir in session state st.session_state['temp_dir'] = temp_dir +if "toast" not in st.session_state: + st.session_state["toast"] = st.toast + def run_page(): + # with open(app_access.get_path_to_custom_style_css()) as f: + # style = st.markdown(f'', unsafe_allow_html=True) + ############################## # Remember user changed values when switching between pages for k, v in st.session_state.items(): @@ -89,6 +99,9 @@ def run_page(): model_id = app.set_model_choice().selected_model + if st.session_state.success: + st.session_state["toast"](":green-background[Gattering the results!]", icon='💤') + gui_parameters = app.set_tabs(model_id).user_input app.set_indicators(page_name) @@ -101,10 +114,21 @@ def run_page(): success = app.run_simulation(gui_parameters).success + # st.session_state.succes = True save_run = st.container() - app.divergence_check(save_run,success) + app.divergence_check(save_run,st.session_state.success) + + if st.session_state.success: + st.session_state["toast"](":green-background[Find you results on the results page!]", icon='✅') + st.session_state.success = False + + with st.sidebar: + # app_view.st_space(space_width=3) + + st.divider() + set_acknowlegent_info() diff --git a/streamlit/pages/2_Results.py b/streamlit/pages/2_Results.py index d73a6cc..7fdebd3 100644 --- a/streamlit/pages/2_Results.py +++ b/streamlit/pages/2_Results.py @@ -31,7 +31,7 @@ st.session_state.update(st.session_state) ############################## sys.path.insert(0, os.path.dirname(os.path.dirname(os.path.abspath(__file__)))) -from app_scripts.app_controller import get_app_controller, get_results_data +from app_scripts.app_controller import get_app_controller, get_results_data, set_acknowlegent_info from app_scripts import app_view # Get page name @@ -62,6 +62,9 @@ def run_page(): if "success" not in st.session_state: st.session_state.success = None + + if "transfer_results" not in st.session_state: + st.session_state.transfer_results = None if "hdf5_upload" not in st.session_state: st.session_state.hdf5_upload = None @@ -90,7 +93,7 @@ def run_page(): selected_data_sets = app.set_data_set_selector().set_selector() - if st.session_state.success == True or st.session_state.hdf5_upload == True: + if st.session_state.transfer_results == True or st.session_state.hdf5_upload == True: session_temp_folder = st.session_state["temp_dir"] file_names = [f for f in os.listdir(session_temp_folder) if os.path.isfile(os.path.join(session_temp_folder, f))] #st.divider() @@ -133,6 +136,10 @@ def run_page(): else: st.error("Your simulation was not succesful unfortunately, give it another try.") + with st.sidebar: + st.divider() + set_acknowlegent_info() + if __name__ == "__main__": run_page() diff --git a/streamlit/pages/3_Materials_and_models.py b/streamlit/pages/3_Materials_and_models.py index 1844843..4425708 100644 --- a/streamlit/pages/3_Materials_and_models.py +++ b/streamlit/pages/3_Materials_and_models.py @@ -26,15 +26,19 @@ # set config is done before import to avoid streamlit error sys.path.insert(0, os.path.dirname(os.path.dirname(os.path.abspath(__file__)))) -import app_scripts.app_access +from app_scripts import app_access, app_view -from app_scripts.app_controller import set_model_description, set_material_description +from app_scripts.app_controller import set_model_description, set_material_description, set_acknowlegent_info def run_page(): set_model_description() set_material_description() + + with st.sidebar: + app_view.st_space(space_width=3) + set_acknowlegent_info() if __name__ == "__main__": run_page()