diff --git a/biosimulator_processes/processes/__pycache__/copasi_process.cpython-310.pyc b/biosimulator_processes/processes/__pycache__/copasi_process.cpython-310.pyc index 7435f5625..b24ba4aa5 100644 Binary files a/biosimulator_processes/processes/__pycache__/copasi_process.cpython-310.pyc and b/biosimulator_processes/processes/__pycache__/copasi_process.cpython-310.pyc differ diff --git a/biosimulator_processes/processes/instance.py b/biosimulator_processes/processes/instance.py index 71a481bf9..c05d75f15 100644 --- a/biosimulator_processes/processes/instance.py +++ b/biosimulator_processes/processes/instance.py @@ -28,7 +28,7 @@ def __post_init__(self): def generate_ode_process_instance( entrypoint: Union[str, dict[str, any]], # either sbml model path or sed_model dict which conforms to the spec in sed data model in this repo. process_address: str, - observables: List[str], + observables: List[List[str]], step_size: float, duration: float, **process_config diff --git a/test_suite/test.ipynb b/test_suite/test.ipynb index 540bb1eae..5ca6cef5c 100644 --- a/test_suite/test.ipynb +++ b/test_suite/test.ipynb @@ -6,8 +6,8 @@ "metadata": { "collapsed": true, "ExecuteTime": { - "end_time": "2024-05-24T21:56:34.844563Z", - "start_time": "2024-05-24T21:56:33.367840Z" + "end_time": "2024-05-24T23:06:03.657669Z", + "start_time": "2024-05-24T23:06:02.207499Z" } }, "source": [ @@ -26,20 +26,12 @@ "\n", "CopasiProcess registered successfully as copasi.\n", "\n", - "SmoldynProcess registered successfully as smoldyn.\n", - "\n", "TelluriumProcess registered successfully as tellurium.\n", "\n", "AmiciProcess registered successfully as amici.\n", "\n", "Available processes:\n", - "[ 'console-emitter',\n", - " 'ram-emitter',\n", - " 'cobra',\n", - " 'copasi',\n", - " 'smoldyn',\n", - " 'tellurium',\n", - " 'amici']\n", + "['console-emitter', 'ram-emitter', 'cobra', 'copasi', 'tellurium', 'amici']\n", "GetSbmlStep not available. Error: No module named 'biosimulator_processes.steps.get_sbml'\n" ] } @@ -49,14 +41,14 @@ { "metadata": { "ExecuteTime": { - "end_time": "2024-05-24T21:56:34.847397Z", - "start_time": "2024-05-24T21:56:34.845560Z" + "end_time": "2024-05-24T23:06:03.660446Z", + "start_time": "2024-05-24T23:06:03.658621Z" } }, "cell_type": "code", "source": [ "fp = '/Users/alexanderpatrie/Desktop/repos/biosimulator-processes/test_suite/examples/sbml-core/Varusai-Sci-Rep-2018-mTOR-signaling-LSODA-LSODAR-SBML/Varusai2018.xml'\n", - "obs1 = ['floating_species_concentrations', 'Akt']\n", + "obs1 = [\"floating_species_concentrations\", \"pIR\"]\n", "proc_addresses = ['copasi', 'tellurium', 'amici']\n", "proc_address = 'amici'\n", "step = 0.01\n", @@ -69,26 +61,26 @@ { "metadata": { "ExecuteTime": { - "end_time": "2024-05-24T21:56:45.021731Z", - "start_time": "2024-05-24T21:56:34.848020Z" + "end_time": "2024-05-24T23:06:14.486988Z", + "start_time": "2024-05-24T23:06:03.661064Z" } }, "cell_type": "code", - "source": "amici_process = generate_ode_process_instance(entrypoint=fp, process_address=proc_address, step_size=step, duration=dur, observables=obs1)", + "source": "amici_process = generate_ode_process_instance(entrypoint=fp, process_address=proc_address, step_size=step, duration=dur, observables=[obs1])", "id": "9c075938b352754d", "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "2024-05-24 17:56:34.901 - amici.sbml_import - INFO - Finished importing SBML (3.12E-02s)\n", - "2024-05-24 17:56:34.954 - amici.sbml_import - INFO - Finished processing SBML observables (5.09E-02s)\n", - "2024-05-24 17:56:34.956 - amici.sbml_import - INFO - Finished processing SBML event observables (4.17E-07s)\n", - "2024-05-24 17:56:34.993 - amici.de_model - INFO - Finished computing xdot (2.98E-03s)\n", - "2024-05-24 17:56:34.996 - amici.de_model - INFO - Finished computing x0 (9.81E-04s)\n", - "2024-05-24 17:56:35.030 - amici.de_model - INFO - Finished computing w (3.17E-02s)\n", - "2024-05-24 17:56:35.543 - amici.de_export - INFO - Finished generating cpp code (5.09E-01s)\n", - "2024-05-24 17:56:44.895 - amici.de_export - INFO - Finished compiling cpp code (9.35E+00s)\n" + "2024-05-24 19:06:03.717 - amici.sbml_import - INFO - Finished importing SBML (3.22E-02s)\n", + "2024-05-24 19:06:03.773 - amici.sbml_import - INFO - Finished processing SBML observables (5.40E-02s)\n", + "2024-05-24 19:06:03.775 - amici.sbml_import - INFO - Finished processing SBML event observables (7.91E-07s)\n", + "2024-05-24 19:06:03.814 - amici.de_model - INFO - Finished computing xdot (3.10E-03s)\n", + "2024-05-24 19:06:03.817 - amici.de_model - INFO - Finished computing x0 (1.11E-03s)\n", + "2024-05-24 19:06:03.853 - amici.de_model - INFO - Finished computing w (3.39E-02s)\n", + "2024-05-24 19:06:04.407 - amici.de_export - INFO - Finished generating cpp code (5.50E-01s)\n", + "2024-05-24 19:06:14.381 - amici.de_export - INFO - Finished compiling cpp code (9.97E+00s)\n" ] } ], @@ -97,8 +89,8 @@ { "metadata": { "ExecuteTime": { - "end_time": "2024-05-24T21:48:40.422305Z", - "start_time": "2024-05-24T21:48:37.102262Z" + "end_time": "2024-05-24T23:06:17.241870Z", + "start_time": "2024-05-24T23:06:14.488291Z" } }, "cell_type": "code", @@ -106,37 +98,2502 @@ "id": "8f1851a1b21a0238", "outputs": [ { - "ename": "KeyboardInterrupt", - "evalue": "", - "output_type": "error", - "traceback": [ - "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m", - "\u001B[0;31mKeyboardInterrupt\u001B[0m Traceback (most recent call last)", - "Cell \u001B[0;32mIn[9], line 1\u001B[0m\n\u001B[0;32m----> 1\u001B[0m \u001B[43mamici_process\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mupdate\u001B[49m\u001B[43m(\u001B[49m\u001B[43m{\u001B[49m\u001B[43m}\u001B[49m\u001B[43m)\u001B[49m\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/process_bigraph/experiments/parameter_scan.py:208\u001B[0m, in \u001B[0;36mRunProcess.update\u001B[0;34m(self, inputs)\u001B[0m\n\u001B[1;32m 202\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mupdate\u001B[39m(\u001B[38;5;28mself\u001B[39m, inputs):\n\u001B[1;32m 203\u001B[0m \u001B[38;5;66;03m# TODO: instead of the composite being a reference it is instead read through\u001B[39;00m\n\u001B[1;32m 204\u001B[0m \u001B[38;5;66;03m# some port and lives in the state of the simulation (??)\u001B[39;00m\n\u001B[1;32m 205\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mcomposite\u001B[38;5;241m.\u001B[39mmerge(\n\u001B[1;32m 206\u001B[0m inputs)\n\u001B[0;32m--> 208\u001B[0m 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updates)\u001B[0m\n\u001B[1;32m 1007\u001B[0m paths \u001B[38;5;241m=\u001B[39m hierarchy_depth(update)\n\u001B[1;32m 1008\u001B[0m update_paths\u001B[38;5;241m.\u001B[39mextend(paths\u001B[38;5;241m.\u001B[39mkeys())\n\u001B[0;32m-> 1010\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mcore\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mapply_update\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 1011\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mcomposition\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1012\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mstate\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1013\u001B[0m \u001B[43m \u001B[49m\u001B[43mupdate\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 1015\u001B[0m bridge_update 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9.62,\n", + " 9.63,\n", + " 9.64,\n", + " 9.65,\n", + " 9.66,\n", + " 9.67,\n", + " 9.68,\n", + " 9.69,\n", + " 9.7,\n", + " 9.71,\n", + " 9.72,\n", + " 9.73,\n", + " 9.74,\n", + " 9.75,\n", + " 9.76,\n", + " 9.77,\n", + " 9.78,\n", + " 9.79,\n", + " 9.8,\n", + " 9.81,\n", + " 9.82,\n", + " 9.83,\n", + " 9.84,\n", + " 9.85,\n", + " 9.86,\n", + " 9.87,\n", + " 9.88,\n", + " 9.89,\n", + " 9.9,\n", + " 9.91,\n", + " 9.92,\n", + " 9.93,\n", + " 9.94,\n", + " 9.95,\n", + " 9.96,\n", + " 9.97,\n", + " 9.98,\n", + " 9.99,\n", + " ...]}}" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "execution_count": 4 + }, + { + "metadata": { + "ExecuteTime": { + "end_time": "2024-05-24T23:00:15.486936Z", + "start_time": "2024-05-24T23:00:15.436448Z" + } + }, + "cell_type": "code", + "source": [ + "from basico import *\n", + "\n", + "m = load_model(fp)\n", + "get_species(model=m)" + ], + "id": "e243bca8e8390e7", + "outputs": [ + { + "data": { + "text/plain": [ + " compartment type unit initial_concentration \\\n", + "name \n", + "IR compartment reactions mmol/ml 50.0 \n", + "pIR compartment reactions mmol/ml 0.0 \n", + "IRS compartment reactions mmol/ml 100.0 \n", + "pIRS compartment reactions mmol/ml 0.0 \n", + "iIRS compartment reactions mmol/ml 0.0 \n", + "Akt compartment reactions mmol/ml 100.0 \n", + "pAkt compartment reactions mmol/ml 0.0 \n", + "mTORC1 compartment reactions mmol/ml 250.0 \n", + "pmTORC1 compartment reactions mmol/ml 0.0 \n", + "mTORC2 compartment reactions mmol/ml 200.0 \n", + "pmTORC2 compartment reactions mmol/ml 0.0 \n", + "imTORC2 compartment reactions mmol/ml 0.0 \n", + "mTORC1_DEPTOR compartment reactions mmol/ml 0.0 \n", + "mTORC2_DEPTOR compartment reactions mmol/ml 0.0 \n", + "DEPTOR compartment reactions mmol/ml 350.0 \n", + "pDEPTOR compartment reactions mmol/ml 0.0 \n", + "\n", + " initial_particle_number initial_expression expression \\\n", + "name \n", + "IR 3.011070e+22 \n", + "pIR 0.000000e+00 \n", + "IRS 6.022141e+22 \n", + "pIRS 0.000000e+00 \n", + "iIRS 0.000000e+00 \n", + "Akt 6.022141e+22 \n", + "pAkt 0.000000e+00 \n", + "mTORC1 1.505535e+23 \n", + "pmTORC1 0.000000e+00 \n", + "mTORC2 1.204428e+23 \n", + "pmTORC2 0.000000e+00 \n", + "imTORC2 0.000000e+00 \n", + "mTORC1_DEPTOR 0.000000e+00 \n", + "mTORC2_DEPTOR 0.000000e+00 \n", + "DEPTOR 2.107749e+23 \n", + "pDEPTOR 0.000000e+00 \n", + "\n", + " concentration particle_number rate \\\n", + "name \n", + "IR 50.0 3.011070e+22 -0.344828 \n", + "pIR 0.0 0.000000e+00 0.344828 \n", + "IRS 100.0 6.022141e+22 0.000000 \n", + "pIRS 0.0 0.000000e+00 0.000000 \n", + "iIRS 0.0 0.000000e+00 0.000000 \n", + "Akt 100.0 6.022141e+22 0.000000 \n", + "pAkt 0.0 0.000000e+00 0.000000 \n", + "mTORC1 250.0 1.505535e+23 -87.500000 \n", + "pmTORC1 0.0 0.000000e+00 0.000000 \n", + "mTORC2 200.0 1.204428e+23 -490.000000 \n", + "pmTORC2 0.0 0.000000e+00 0.000000 \n", + "imTORC2 0.0 0.000000e+00 0.000000 \n", + "mTORC1_DEPTOR 0.0 0.000000e+00 87.500000 \n", + "mTORC2_DEPTOR 0.0 0.000000e+00 490.000000 \n", + "DEPTOR 350.0 2.107749e+23 -577.500000 \n", + "pDEPTOR 0.0 0.000000e+00 0.000000 \n", + "\n", + " particle_number_rate key sbml_id \\\n", + "name \n", + "IR -2.076600e+20 Metabolite_0 IR \n", + "pIR 2.076600e+20 Metabolite_1 pIR \n", + "IRS 0.000000e+00 Metabolite_2 IRS \n", + "pIRS 0.000000e+00 Metabolite_3 pIRS \n", + "iIRS 0.000000e+00 Metabolite_4 iIRS \n", + "Akt 0.000000e+00 Metabolite_5 Akt \n", + "pAkt 0.000000e+00 Metabolite_6 pAkt \n", + "mTORC1 -5.269373e+22 Metabolite_7 mTORC1 \n", + "pmTORC1 0.000000e+00 Metabolite_8 pmTORC1 \n", + "mTORC2 -2.950849e+23 Metabolite_9 mTORC2 \n", + "pmTORC2 0.000000e+00 Metabolite_10 pmTORC2 \n", + "imTORC2 0.000000e+00 Metabolite_11 imTORC2 \n", + "mTORC1_DEPTOR 5.269373e+22 Metabolite_12 mTORC1_DEPTOR \n", + "mTORC2_DEPTOR 2.950849e+23 Metabolite_13 mTORC2_DEPTOR \n", + "DEPTOR -3.477786e+23 Metabolite_14 DEPTOR \n", + "pDEPTOR 0.000000e+00 Metabolite_15 pDEPTOR \n", + "\n", + " transition_time display_name \n", + "name \n", + "IR 145.000000 IR \n", + "pIR 0.000000 pIR \n", + "IRS inf IRS \n", + "pIRS NaN pIRS \n", + "iIRS NaN iIRS \n", + "Akt inf Akt \n", + "pAkt NaN pAkt \n", + "mTORC1 2.857143 mTORC1 \n", + "pmTORC1 NaN pmTORC1 \n", + "mTORC2 0.408163 mTORC2 \n", + "pmTORC2 NaN pmTORC2 \n", + "imTORC2 NaN imTORC2 \n", + "mTORC1_DEPTOR 0.000000 mTORC1_DEPTOR \n", + "mTORC2_DEPTOR 0.000000 mTORC2_DEPTOR \n", + "DEPTOR 0.606061 DEPTOR \n", + "pDEPTOR NaN pDEPTOR " + ], + "text/html": [ + "
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compartmenttypeunitinitial_concentrationinitial_particle_numberinitial_expressionexpressionconcentrationparticle_numberrateparticle_number_ratekeysbml_idtransition_timedisplay_name
name
IRcompartmentreactionsmmol/ml50.03.011070e+2250.03.011070e+22-0.344828-2.076600e+20Metabolite_0IR145.000000IR
pIRcompartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.3448282.076600e+20Metabolite_1pIR0.000000pIR
IRScompartmentreactionsmmol/ml100.06.022141e+22100.06.022141e+220.0000000.000000e+00Metabolite_2IRSinfIRS
pIRScompartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.0000000.000000e+00Metabolite_3pIRSNaNpIRS
iIRScompartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.0000000.000000e+00Metabolite_4iIRSNaNiIRS
Aktcompartmentreactionsmmol/ml100.06.022141e+22100.06.022141e+220.0000000.000000e+00Metabolite_5AktinfAkt
pAktcompartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.0000000.000000e+00Metabolite_6pAktNaNpAkt
mTORC1compartmentreactionsmmol/ml250.01.505535e+23250.01.505535e+23-87.500000-5.269373e+22Metabolite_7mTORC12.857143mTORC1
pmTORC1compartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.0000000.000000e+00Metabolite_8pmTORC1NaNpmTORC1
mTORC2compartmentreactionsmmol/ml200.01.204428e+23200.01.204428e+23-490.000000-2.950849e+23Metabolite_9mTORC20.408163mTORC2
pmTORC2compartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.0000000.000000e+00Metabolite_10pmTORC2NaNpmTORC2
imTORC2compartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.0000000.000000e+00Metabolite_11imTORC2NaNimTORC2
mTORC1_DEPTORcompartmentreactionsmmol/ml0.00.000000e+000.00.000000e+0087.5000005.269373e+22Metabolite_12mTORC1_DEPTOR0.000000mTORC1_DEPTOR
mTORC2_DEPTORcompartmentreactionsmmol/ml0.00.000000e+000.00.000000e+00490.0000002.950849e+23Metabolite_13mTORC2_DEPTOR0.000000mTORC2_DEPTOR
DEPTORcompartmentreactionsmmol/ml350.02.107749e+23350.02.107749e+23-577.500000-3.477786e+23Metabolite_14DEPTOR0.606061DEPTOR
pDEPTORcompartmentreactionsmmol/ml0.00.000000e+000.00.000000e+000.0000000.000000e+00Metabolite_15pDEPTORNaNpDEPTOR
\n", + "
" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" } ], - "execution_count": 9 + "execution_count": 5 }, { "metadata": { "ExecuteTime": { - "end_time": "2024-05-24T21:45:24.502052Z", - "start_time": "2024-05-24T21:44:21.776174Z" + "end_time": "2024-05-24T23:10:25.169435Z", + "start_time": "2024-05-24T23:09:17.205681Z" } }, "cell_type": "code", "source": [ "def run_ode_comparison(process_addresses, model_fp, step, dur, observables):\n", - " processes = [generate_ode_process_instance(entrypoint=model_fp, process_address=address, step_size=step, duration=dur, observables=observables) for address in process_addresses]\n", + " processes = [generate_ode_process_instance(entrypoint=model_fp, process_address=address, step_size=step, duration=dur, observables=[observables]) for address in process_addresses]\n", " print(processes)\n", " \n", - " return [process.run({}) for process in processes]\n", + " return dict(zip(process_addresses, [process.run({}) for process in processes]))\n", " \n", "\n", "run_ode_comparison(proc_addresses, fp, step, dur, obs1)" @@ -147,12 +2604,12 @@ "name": "stderr", "output_type": "stream", "text": [ - "2024-05-24 17:44:21.913 - amici.sbml_import - INFO - Finished loading SBML (1.07E-02s)\n", - "2024-05-24 17:44:21.955 - amici.sbml_import - INFO - Finished importing SBML (3.94E-02s)\n", - "2024-05-24 17:44:21.974 - amici.sbml_import - INFO - Finished processing SBML observables (1.59E-02s)\n", - "2024-05-24 17:44:21.978 - amici.sbml_import - INFO - Finished processing SBML event observables (3.75E-07s)\n", - "2024-05-24 17:44:22.010 - amici.de_model - INFO - Finished computing xdot (3.25E-03s)\n", - "2024-05-24 17:44:22.015 - amici.de_model - INFO - Finished computing x0 (2.35E-03s)\n" + "2024-05-24 19:09:17.338 - amici.sbml_import - INFO - Finished loading SBML (1.09E-02s)\n", + "2024-05-24 19:09:17.382 - amici.sbml_import - INFO - Finished importing SBML (4.05E-02s)\n", + "2024-05-24 19:09:17.400 - amici.sbml_import - INFO - Finished processing SBML observables (1.49E-02s)\n", + "2024-05-24 19:09:17.403 - amici.sbml_import - INFO - Finished processing SBML event observables (7.50E-07s)\n", + "2024-05-24 19:09:17.437 - amici.de_model - INFO - Finished computing xdot (3.18E-03s)\n", + "2024-05-24 19:09:17.443 - amici.de_model - INFO - Finished computing x0 (2.32E-03s)\n" ] }, { @@ -166,54 +2623,6035 @@ "name": "stderr", "output_type": "stream", "text": [ - "2024-05-24 17:44:22.029 - amici.de_model - INFO - Finished computing w (1.06E-02s)\n", - "2024-05-24 17:44:22.632 - amici.de_export - INFO - Finished generating cpp code (5.99E-01s)\n", - "2024-05-24 17:44:30.652 - amici.de_export - INFO - Finished compiling cpp code (8.02E+00s)\n", - "/Users/alexanderpatrie/Desktop/repos/biosimulator-processes/biosimulator_processes/processes/copasi_process.py:194: FutureWarning:\n", - "\n", - "Series.__getitem__ treating keys as positions is deprecated. In a future version, integer keys will always be treated as labels (consistent with DataFrame behavior). To access a value by position, use `ser.iloc[pos]`\n", - "\n" + "2024-05-24 19:09:17.456 - amici.de_model - INFO - Finished computing w (1.06E-02s)\n", + "2024-05-24 19:09:18.074 - amici.de_export - INFO - Finished generating cpp code (6.13E-01s)\n", + "2024-05-24 19:09:26.371 - amici.de_export - INFO - Finished compiling cpp code (8.29E+00s)\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "[, , ]\n" + "[, , ]\n" ] }, { - "ename": "KeyboardInterrupt", - "evalue": "", - "output_type": "error", - "traceback": [ - "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m", - "\u001B[0;31mKeyboardInterrupt\u001B[0m Traceback (most recent call last)", - "Cell \u001B[0;32mIn[5], line 8\u001B[0m\n\u001B[1;32m 3\u001B[0m \u001B[38;5;28mprint\u001B[39m(processes)\n\u001B[1;32m 5\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m [process\u001B[38;5;241m.\u001B[39mrun({}) \u001B[38;5;28;01mfor\u001B[39;00m process \u001B[38;5;129;01min\u001B[39;00m processes]\n\u001B[0;32m----> 8\u001B[0m \u001B[43mrun_ode_comparison\u001B[49m\u001B[43m(\u001B[49m\u001B[43mproc_addresses\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mfp\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mstep\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mdur\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mobs1\u001B[49m\u001B[43m)\u001B[49m\n", - "Cell \u001B[0;32mIn[5], line 5\u001B[0m, in \u001B[0;36mrun_ode_comparison\u001B[0;34m(process_addresses, model_fp, step, dur, observables)\u001B[0m\n\u001B[1;32m 2\u001B[0m processes \u001B[38;5;241m=\u001B[39m [generate_ode_process_instance(entrypoint\u001B[38;5;241m=\u001B[39mmodel_fp, process_address\u001B[38;5;241m=\u001B[39maddress, step_size\u001B[38;5;241m=\u001B[39mstep, duration\u001B[38;5;241m=\u001B[39mdur, observables\u001B[38;5;241m=\u001B[39mobservables) \u001B[38;5;28;01mfor\u001B[39;00m address \u001B[38;5;129;01min\u001B[39;00m process_addresses]\n\u001B[1;32m 3\u001B[0m \u001B[38;5;28mprint\u001B[39m(processes)\n\u001B[0;32m----> 5\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m [process\u001B[38;5;241m.\u001B[39mrun({}) \u001B[38;5;28;01mfor\u001B[39;00m process \u001B[38;5;129;01min\u001B[39;00m processes]\n", - "Cell \u001B[0;32mIn[5], line 5\u001B[0m, in \u001B[0;36m\u001B[0;34m(.0)\u001B[0m\n\u001B[1;32m 2\u001B[0m processes \u001B[38;5;241m=\u001B[39m [generate_ode_process_instance(entrypoint\u001B[38;5;241m=\u001B[39mmodel_fp, process_address\u001B[38;5;241m=\u001B[39maddress, step_size\u001B[38;5;241m=\u001B[39mstep, duration\u001B[38;5;241m=\u001B[39mdur, observables\u001B[38;5;241m=\u001B[39mobservables) \u001B[38;5;28;01mfor\u001B[39;00m address \u001B[38;5;129;01min\u001B[39;00m process_addresses]\n\u001B[1;32m 3\u001B[0m \u001B[38;5;28mprint\u001B[39m(processes)\n\u001B[0;32m----> 5\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m [\u001B[43mprocess\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mrun\u001B[49m\u001B[43m(\u001B[49m\u001B[43m{\u001B[49m\u001B[43m}\u001B[49m\u001B[43m)\u001B[49m \u001B[38;5;28;01mfor\u001B[39;00m process \u001B[38;5;129;01min\u001B[39;00m processes]\n", - "File \u001B[0;32m~/Desktop/repos/biosimulator-processes/biosimulator_processes/processes/instance.py:15\u001B[0m, in \u001B[0;36mODEProcess.run\u001B[0;34m(self, input_state)\u001B[0m\n\u001B[1;32m 14\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mrun\u001B[39m(\u001B[38;5;28mself\u001B[39m, input_state\u001B[38;5;241m=\u001B[39m\u001B[38;5;28;01mNone\u001B[39;00m):\n\u001B[0;32m---> 15\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mupdate\u001B[49m\u001B[43m(\u001B[49m\u001B[43minput_state\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;129;43;01mor\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43m{\u001B[49m\u001B[43m}\u001B[49m\u001B[43m)\u001B[49m\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/process_bigraph/experiments/parameter_scan.py:208\u001B[0m, in \u001B[0;36mRunProcess.update\u001B[0;34m(self, inputs)\u001B[0m\n\u001B[1;32m 202\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mupdate\u001B[39m(\u001B[38;5;28mself\u001B[39m, inputs):\n\u001B[1;32m 203\u001B[0m \u001B[38;5;66;03m# TODO: instead of the composite being a reference it is instead read through\u001B[39;00m\n\u001B[1;32m 204\u001B[0m \u001B[38;5;66;03m# some port and lives in the state of the simulation (??)\u001B[39;00m\n\u001B[1;32m 205\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mcomposite\u001B[38;5;241m.\u001B[39mmerge(\n\u001B[1;32m 206\u001B[0m inputs)\n\u001B[0;32m--> 208\u001B[0m 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\u001B[38;5;241m+\u001B[39m [[\u001B[38;5;124m'\u001B[39m\u001B[38;5;124mtime\u001B[39m\u001B[38;5;124m'\u001B[39m]])\n\u001B[1;32m 217\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m key, history \u001B[38;5;129;01min\u001B[39;00m histories\u001B[38;5;241m.\u001B[39mitems()}\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/process_bigraph/composite.py:1044\u001B[0m, in \u001B[0;36mComposite.run\u001B[0;34m(self, interval, force_complete)\u001B[0m\n\u001B[1;32m 1042\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m path \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mprocess_paths:\n\u001B[1;32m 1043\u001B[0m process \u001B[38;5;241m=\u001B[39m get_path(\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate, path)\n\u001B[0;32m-> 1044\u001B[0m full_step \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mrun_process\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 1045\u001B[0m \u001B[43m \u001B[49m\u001B[43mpath\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1046\u001B[0m \u001B[43m \u001B[49m\u001B[43mprocess\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1047\u001B[0m \u001B[43m \u001B[49m\u001B[43mend_time\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1048\u001B[0m \u001B[43m \u001B[49m\u001B[43mfull_step\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1049\u001B[0m \u001B[43m \u001B[49m\u001B[43mforce_complete\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 1051\u001B[0m \u001B[38;5;66;03m# apply updates based on process times in self.front\u001B[39;00m\n\u001B[1;32m 1052\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m full_step \u001B[38;5;241m==\u001B[39m math\u001B[38;5;241m.\u001B[39minf:\n\u001B[1;32m 1053\u001B[0m \u001B[38;5;66;03m# no processes ran, jump to next process\u001B[39;00m\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/process_bigraph/composite.py:974\u001B[0m, in \u001B[0;36mComposite.run_process\u001B[0;34m(self, path, process, end_time, full_step, force_complete)\u001B[0m\n\u001B[1;32m 971\u001B[0m full_step \u001B[38;5;241m=\u001B[39m interval\n\u001B[1;32m 973\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m future \u001B[38;5;241m<\u001B[39m\u001B[38;5;241m=\u001B[39m end_time:\n\u001B[0;32m--> 974\u001B[0m update \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mprocess_update\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 975\u001B[0m \u001B[43m \u001B[49m\u001B[43mpath\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 976\u001B[0m \u001B[43m \u001B[49m\u001B[43mprocess\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 977\u001B[0m \u001B[43m \u001B[49m\u001B[43mstate\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 978\u001B[0m \u001B[43m \u001B[49m\u001B[43mprocess_interval\u001B[49m\n\u001B[1;32m 979\u001B[0m \u001B[43m \u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 981\u001B[0m \u001B[38;5;66;03m# update front, to be applied at its projected time\u001B[39;00m\n\u001B[1;32m 982\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mfront[path][\u001B[38;5;124m'\u001B[39m\u001B[38;5;124mtime\u001B[39m\u001B[38;5;124m'\u001B[39m] \u001B[38;5;241m=\u001B[39m future\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/process_bigraph/composite.py:916\u001B[0m, in \u001B[0;36mComposite.process_update\u001B[0;34m(self, path, process, states, interval, ports_key)\u001B[0m\n\u001B[1;32m 889\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mprocess_update\u001B[39m(\n\u001B[1;32m 890\u001B[0m \u001B[38;5;28mself\u001B[39m,\n\u001B[1;32m 891\u001B[0m path,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 894\u001B[0m interval,\n\u001B[1;32m 895\u001B[0m ports_key\u001B[38;5;241m=\u001B[39m\u001B[38;5;124m'\u001B[39m\u001B[38;5;124moutputs\u001B[39m\u001B[38;5;124m'\u001B[39m):\n\u001B[1;32m 897\u001B[0m \u001B[38;5;250m \u001B[39m\u001B[38;5;124;03m\"\"\"Start generating a process's update.\u001B[39;00m\n\u001B[1;32m 898\u001B[0m \n\u001B[1;32m 899\u001B[0m \u001B[38;5;124;03m This function is similar to :py:meth:`_invoke_process` except in\u001B[39;00m\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 914\u001B[0m \u001B[38;5;124;03m ``store``.\u001B[39;00m\n\u001B[1;32m 915\u001B[0m \u001B[38;5;124;03m \"\"\"\u001B[39;00m\n\u001B[0;32m--> 916\u001B[0m update \u001B[38;5;241m=\u001B[39m \u001B[43mprocess\u001B[49m\u001B[43m[\u001B[49m\u001B[38;5;124;43m'\u001B[39;49m\u001B[38;5;124;43minstance\u001B[39;49m\u001B[38;5;124;43m'\u001B[39;49m\u001B[43m]\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43minvoke\u001B[49m\u001B[43m(\u001B[49m\u001B[43mstates\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43minterval\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 918\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mdefer_project\u001B[39m(update, args):\n\u001B[1;32m 919\u001B[0m schema, state, path \u001B[38;5;241m=\u001B[39m args\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/process_bigraph/composite.py:466\u001B[0m, in \u001B[0;36mProcess.invoke\u001B[0;34m(self, state, interval)\u001B[0m\n\u001B[1;32m 465\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21minvoke\u001B[39m(\u001B[38;5;28mself\u001B[39m, state, interval):\n\u001B[0;32m--> 466\u001B[0m update \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mupdate\u001B[49m\u001B[43m(\u001B[49m\u001B[43mstate\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43minterval\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 467\u001B[0m sync \u001B[38;5;241m=\u001B[39m SyncUpdate(update)\n\u001B[1;32m 468\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m sync\n", - "File \u001B[0;32m~/Desktop/repos/biosimulator-processes/biosimulator_processes/processes/copasi_process.py:193\u001B[0m, in \u001B[0;36mCopasiProcess.update\u001B[0;34m(self, inputs, interval)\u001B[0m\n\u001B[1;32m 191\u001B[0m results \u001B[38;5;241m=\u001B[39m {\u001B[38;5;124m'\u001B[39m\u001B[38;5;124mtime\u001B[39m\u001B[38;5;124m'\u001B[39m: interval}\n\u001B[1;32m 192\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39muse_counts:\n\u001B[0;32m--> 193\u001B[0m results[\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mspecies_context_key] \u001B[38;5;241m=\u001B[39m {\n\u001B[1;32m 194\u001B[0m mol_id: \u001B[38;5;28mfloat\u001B[39m(get_species(\n\u001B[1;32m 195\u001B[0m name\u001B[38;5;241m=\u001B[39mmol_id,\n\u001B[1;32m 196\u001B[0m exact\u001B[38;5;241m=\u001B[39m\u001B[38;5;28;01mTrue\u001B[39;00m,\n\u001B[1;32m 197\u001B[0m model\u001B[38;5;241m=\u001B[39m\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mcopasi_model_object\n\u001B[1;32m 198\u001B[0m )\u001B[38;5;241m.\u001B[39mparticle_number[\u001B[38;5;241m0\u001B[39m])\n\u001B[1;32m 199\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m mol_id \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mfloating_species_list}\n\u001B[1;32m 200\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[1;32m 201\u001B[0m results[\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mspecies_context_key] \u001B[38;5;241m=\u001B[39m {\n\u001B[1;32m 202\u001B[0m mol_id: \u001B[38;5;28mfloat\u001B[39m(get_species(\n\u001B[1;32m 203\u001B[0m name\u001B[38;5;241m=\u001B[39mmol_id,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 206\u001B[0m )\u001B[38;5;241m.\u001B[39mconcentration[\u001B[38;5;241m0\u001B[39m])\n\u001B[1;32m 207\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m mol_id \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mfloating_species_list}\n", - "File \u001B[0;32m~/Desktop/repos/biosimulator-processes/biosimulator_processes/processes/copasi_process.py:194\u001B[0m, in \u001B[0;36m\u001B[0;34m(.0)\u001B[0m\n\u001B[1;32m 191\u001B[0m results \u001B[38;5;241m=\u001B[39m {\u001B[38;5;124m'\u001B[39m\u001B[38;5;124mtime\u001B[39m\u001B[38;5;124m'\u001B[39m: interval}\n\u001B[1;32m 192\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39muse_counts:\n\u001B[1;32m 193\u001B[0m results[\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mspecies_context_key] \u001B[38;5;241m=\u001B[39m {\n\u001B[0;32m--> 194\u001B[0m mol_id: \u001B[38;5;28mfloat\u001B[39m(\u001B[43mget_species\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 195\u001B[0m \u001B[43m \u001B[49m\u001B[43mname\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mmol_id\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 196\u001B[0m \u001B[43m \u001B[49m\u001B[43mexact\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 197\u001B[0m \u001B[43m \u001B[49m\u001B[43mmodel\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mcopasi_model_object\u001B[49m\n\u001B[1;32m 198\u001B[0m \u001B[43m \u001B[49m\u001B[43m)\u001B[49m\u001B[38;5;241m.\u001B[39mparticle_number[\u001B[38;5;241m0\u001B[39m])\n\u001B[1;32m 199\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m mol_id \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mfloating_species_list}\n\u001B[1;32m 200\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[1;32m 201\u001B[0m results[\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mspecies_context_key] \u001B[38;5;241m=\u001B[39m {\n\u001B[1;32m 202\u001B[0m mol_id: \u001B[38;5;28mfloat\u001B[39m(get_species(\n\u001B[1;32m 203\u001B[0m name\u001B[38;5;241m=\u001B[39mmol_id,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 206\u001B[0m )\u001B[38;5;241m.\u001B[39mconcentration[\u001B[38;5;241m0\u001B[39m])\n\u001B[1;32m 207\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m mol_id \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mfloating_species_list}\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/basico/model_info.py:419\u001B[0m, in \u001B[0;36mget_species\u001B[0;34m(name, exact, **kwargs)\u001B[0m\n\u001B[1;32m 416\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;129;01mnot\u001B[39;00m data:\n\u001B[1;32m 417\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28;01mNone\u001B[39;00m\n\u001B[0;32m--> 419\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[43mpandas\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mDataFrame\u001B[49m\u001B[43m(\u001B[49m\u001B[43mdata\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mdata\u001B[49m\u001B[43m)\u001B[49m\u001B[38;5;241m.\u001B[39mset_index(\u001B[38;5;124m'\u001B[39m\u001B[38;5;124mname\u001B[39m\u001B[38;5;124m'\u001B[39m)\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/frame.py:851\u001B[0m, in \u001B[0;36mDataFrame.__init__\u001B[0;34m(self, data, index, columns, dtype, copy)\u001B[0m\n\u001B[1;32m 849\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m columns \u001B[38;5;129;01mis\u001B[39;00m \u001B[38;5;129;01mnot\u001B[39;00m \u001B[38;5;28;01mNone\u001B[39;00m:\n\u001B[1;32m 850\u001B[0m columns \u001B[38;5;241m=\u001B[39m ensure_index(columns)\n\u001B[0;32m--> 851\u001B[0m arrays, columns, index \u001B[38;5;241m=\u001B[39m \u001B[43mnested_data_to_arrays\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 852\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# error: Argument 3 to \"nested_data_to_arrays\" has incompatible\u001B[39;49;00m\n\u001B[1;32m 853\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# type \"Optional[Collection[Any]]\"; expected \"Optional[Index]\"\u001B[39;49;00m\n\u001B[1;32m 854\u001B[0m \u001B[43m \u001B[49m\u001B[43mdata\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 855\u001B[0m \u001B[43m \u001B[49m\u001B[43mcolumns\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 856\u001B[0m \u001B[43m \u001B[49m\u001B[43mindex\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;66;43;03m# type: ignore[arg-type]\u001B[39;49;00m\n\u001B[1;32m 857\u001B[0m \u001B[43m \u001B[49m\u001B[43mdtype\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 858\u001B[0m \u001B[43m \u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 859\u001B[0m mgr \u001B[38;5;241m=\u001B[39m arrays_to_mgr(\n\u001B[1;32m 860\u001B[0m arrays,\n\u001B[1;32m 861\u001B[0m columns,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 864\u001B[0m typ\u001B[38;5;241m=\u001B[39mmanager,\n\u001B[1;32m 865\u001B[0m )\n\u001B[1;32m 866\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/internals/construction.py:520\u001B[0m, in \u001B[0;36mnested_data_to_arrays\u001B[0;34m(data, columns, index, dtype)\u001B[0m\n\u001B[1;32m 517\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m is_named_tuple(data[\u001B[38;5;241m0\u001B[39m]) \u001B[38;5;129;01mand\u001B[39;00m columns \u001B[38;5;129;01mis\u001B[39;00m \u001B[38;5;28;01mNone\u001B[39;00m:\n\u001B[1;32m 518\u001B[0m columns \u001B[38;5;241m=\u001B[39m ensure_index(data[\u001B[38;5;241m0\u001B[39m]\u001B[38;5;241m.\u001B[39m_fields)\n\u001B[0;32m--> 520\u001B[0m arrays, columns \u001B[38;5;241m=\u001B[39m \u001B[43mto_arrays\u001B[49m\u001B[43m(\u001B[49m\u001B[43mdata\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mcolumns\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mdtype\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mdtype\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 521\u001B[0m columns \u001B[38;5;241m=\u001B[39m ensure_index(columns)\n\u001B[1;32m 523\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m index \u001B[38;5;129;01mis\u001B[39;00m \u001B[38;5;28;01mNone\u001B[39;00m:\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/internals/construction.py:837\u001B[0m, in \u001B[0;36mto_arrays\u001B[0;34m(data, columns, dtype)\u001B[0m\n\u001B[1;32m 835\u001B[0m arr \u001B[38;5;241m=\u001B[39m _list_to_arrays(data)\n\u001B[1;32m 836\u001B[0m \u001B[38;5;28;01melif\u001B[39;00m \u001B[38;5;28misinstance\u001B[39m(data[\u001B[38;5;241m0\u001B[39m], abc\u001B[38;5;241m.\u001B[39mMapping):\n\u001B[0;32m--> 837\u001B[0m arr, columns \u001B[38;5;241m=\u001B[39m \u001B[43m_list_of_dict_to_arrays\u001B[49m\u001B[43m(\u001B[49m\u001B[43mdata\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mcolumns\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 838\u001B[0m \u001B[38;5;28;01melif\u001B[39;00m \u001B[38;5;28misinstance\u001B[39m(data[\u001B[38;5;241m0\u001B[39m], ABCSeries):\n\u001B[1;32m 839\u001B[0m arr, columns \u001B[38;5;241m=\u001B[39m _list_of_series_to_arrays(data, columns)\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/internals/construction.py:918\u001B[0m, in \u001B[0;36m_list_of_dict_to_arrays\u001B[0;34m(data, columns)\u001B[0m\n\u001B[1;32m 916\u001B[0m sort \u001B[38;5;241m=\u001B[39m \u001B[38;5;129;01mnot\u001B[39;00m \u001B[38;5;28many\u001B[39m(\u001B[38;5;28misinstance\u001B[39m(d, \u001B[38;5;28mdict\u001B[39m) \u001B[38;5;28;01mfor\u001B[39;00m d \u001B[38;5;129;01min\u001B[39;00m data)\n\u001B[1;32m 917\u001B[0m pre_cols \u001B[38;5;241m=\u001B[39m lib\u001B[38;5;241m.\u001B[39mfast_unique_multiple_list_gen(gen, sort\u001B[38;5;241m=\u001B[39msort)\n\u001B[0;32m--> 918\u001B[0m columns \u001B[38;5;241m=\u001B[39m \u001B[43mensure_index\u001B[49m\u001B[43m(\u001B[49m\u001B[43mpre_cols\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 920\u001B[0m \u001B[38;5;66;03m# assure that they are of the base dict class and not of derived\u001B[39;00m\n\u001B[1;32m 921\u001B[0m \u001B[38;5;66;03m# classes\u001B[39;00m\n\u001B[1;32m 922\u001B[0m data \u001B[38;5;241m=\u001B[39m [d \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mtype\u001B[39m(d) \u001B[38;5;129;01mis\u001B[39;00m \u001B[38;5;28mdict\u001B[39m \u001B[38;5;28;01melse\u001B[39;00m \u001B[38;5;28mdict\u001B[39m(d) \u001B[38;5;28;01mfor\u001B[39;00m d \u001B[38;5;129;01min\u001B[39;00m data] \u001B[38;5;66;03m# noqa: E721\u001B[39;00m\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/indexes/base.py:7647\u001B[0m, in \u001B[0;36mensure_index\u001B[0;34m(index_like, copy)\u001B[0m\n\u001B[1;32m 7645\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m MultiIndex\u001B[38;5;241m.\u001B[39mfrom_arrays(index_like)\n\u001B[1;32m 7646\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[0;32m-> 7647\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[43mIndex\u001B[49m\u001B[43m(\u001B[49m\u001B[43mindex_like\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mcopy\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mcopy\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mtupleize_cols\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mFalse\u001B[39;49;00m\u001B[43m)\u001B[49m\n\u001B[1;32m 7648\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[1;32m 7649\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m Index(index_like, copy\u001B[38;5;241m=\u001B[39mcopy)\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/indexes/base.py:565\u001B[0m, in \u001B[0;36mIndex.__new__\u001B[0;34m(cls, data, dtype, copy, name, tupleize_cols)\u001B[0m\n\u001B[1;32m 562\u001B[0m data \u001B[38;5;241m=\u001B[39m com\u001B[38;5;241m.\u001B[39masarray_tuplesafe(data, dtype\u001B[38;5;241m=\u001B[39m_dtype_obj)\n\u001B[1;32m 564\u001B[0m \u001B[38;5;28;01mtry\u001B[39;00m:\n\u001B[0;32m--> 565\u001B[0m arr \u001B[38;5;241m=\u001B[39m \u001B[43msanitize_array\u001B[49m\u001B[43m(\u001B[49m\u001B[43mdata\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;28;43;01mNone\u001B[39;49;00m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mdtype\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mdtype\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mcopy\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mcopy\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 566\u001B[0m \u001B[38;5;28;01mexcept\u001B[39;00m \u001B[38;5;167;01mValueError\u001B[39;00m \u001B[38;5;28;01mas\u001B[39;00m err:\n\u001B[1;32m 567\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mindex must be specified when data is not list-like\u001B[39m\u001B[38;5;124m\"\u001B[39m \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mstr\u001B[39m(err):\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/construction.py:657\u001B[0m, in \u001B[0;36msanitize_array\u001B[0;34m(data, index, dtype, copy, allow_2d)\u001B[0m\n\u001B[1;32m 655\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m subarr\u001B[38;5;241m.\u001B[39mdtype \u001B[38;5;241m==\u001B[39m \u001B[38;5;28mobject\u001B[39m:\n\u001B[1;32m 656\u001B[0m subarr \u001B[38;5;241m=\u001B[39m cast(np\u001B[38;5;241m.\u001B[39mndarray, subarr)\n\u001B[0;32m--> 657\u001B[0m subarr \u001B[38;5;241m=\u001B[39m \u001B[43mmaybe_infer_to_datetimelike\u001B[49m\u001B[43m(\u001B[49m\u001B[43msubarr\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 659\u001B[0m subarr \u001B[38;5;241m=\u001B[39m _sanitize_ndim(subarr, data, dtype, index, allow_2d\u001B[38;5;241m=\u001B[39mallow_2d)\n\u001B[1;32m 661\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28misinstance\u001B[39m(subarr, np\u001B[38;5;241m.\u001B[39mndarray):\n\u001B[1;32m 662\u001B[0m \u001B[38;5;66;03m# at this point we should have dtype be None or subarr.dtype == dtype\u001B[39;00m\n", - "File \u001B[0;32m~/Library/Caches/pypoetry/virtualenvs/biosimulator-processes-JaN5cQMh-py3.10/lib/python3.10/site-packages/pandas/core/dtypes/cast.py:1190\u001B[0m, in \u001B[0;36mmaybe_infer_to_datetimelike\u001B[0;34m(value)\u001B[0m\n\u001B[1;32m 1185\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m value\n\u001B[1;32m 1187\u001B[0m \u001B[38;5;66;03m# error: Incompatible return value type (got \"Union[ExtensionArray,\u001B[39;00m\n\u001B[1;32m 1188\u001B[0m \u001B[38;5;66;03m# ndarray[Any, Any]]\", expected \"Union[ndarray[Any, Any], DatetimeArray,\u001B[39;00m\n\u001B[1;32m 1189\u001B[0m \u001B[38;5;66;03m# TimedeltaArray, PeriodArray, IntervalArray]\")\u001B[39;00m\n\u001B[0;32m-> 1190\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[43mlib\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mmaybe_convert_objects\u001B[49m\u001B[43m(\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;66;43;03m# type: ignore[return-value]\u001B[39;49;00m\n\u001B[1;32m 1191\u001B[0m \u001B[43m \u001B[49m\u001B[43mvalue\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1192\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# Here we do not convert numeric dtypes, as if we wanted that,\u001B[39;49;00m\n\u001B[1;32m 1193\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# numpy would have done it for us.\u001B[39;49;00m\n\u001B[1;32m 1194\u001B[0m \u001B[43m \u001B[49m\u001B[43mconvert_numeric\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mFalse\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 1195\u001B[0m \u001B[43m \u001B[49m\u001B[43mconvert_non_numeric\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 1196\u001B[0m \u001B[43m \u001B[49m\u001B[43mdtype_if_all_nat\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mnp\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mdtype\u001B[49m\u001B[43m(\u001B[49m\u001B[38;5;124;43m\"\u001B[39;49m\u001B[38;5;124;43mM8[ns]\u001B[39;49m\u001B[38;5;124;43m\"\u001B[39;49m\u001B[43m)\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 1197\u001B[0m \u001B[43m\u001B[49m\u001B[43m)\u001B[49m\n", - "\u001B[0;31mKeyboardInterrupt\u001B[0m: " - ] + "data": { + "text/plain": [ + "{'copasi': {'results': {'floating_species_concentrations': {'pIR': [0.0,\n", + " 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