diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml new file mode 100644 index 0000000..2824135 --- /dev/null +++ b/.github/workflows/tests.yml @@ -0,0 +1,55 @@ +name: Tests + +on: + pull_request: + schedule: + - cron: "0 7 * * 1" # Every Monday at 07:00 UTC + +concurrency: + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: true + +jobs: + test: + name: Test (${{ matrix.os }}, Python ${{ matrix.python-version }}) + runs-on: ${{ matrix.os }} + permissions: + contents: read + id-token: write # required for OIDC tokenless Codecov upload + strategy: + fail-fast: false + matrix: + os: [ubuntu-latest, macos-latest, windows-latest] + python-version: ["3.13"] + + steps: + - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4 + with: + persist-credentials: false + + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@a309ff8b426b58ec0e2a45f0f869d46889d02405 + with: + python-version: ${{ matrix.python-version }} + + - name: Install package and test dependencies + run: pip install -e ".[test]" + + - name: Run unit tests + if: matrix.os != 'ubuntu-latest' + run: pytest -m unit + + - name: Run unit tests with coverage + if: matrix.os == 'ubuntu-latest' + run: pytest -m unit --cov=ragone --cov-report=xml + + - name: Upload coverage to Codecov + if: matrix.os == 'ubuntu-latest' + uses: codecov/codecov-action@0fb7174895f61a3b6b78fc075e0cd60383518dac # v5 + with: + files: coverage.xml + fail_ci_if_error: true + use_oidc: true + + - name: Run integration tests + run: pytest -m integration diff --git a/.gitignore b/.gitignore index b9a041d..fef8d68 100644 --- a/.gitignore +++ b/.gitignore @@ -7,6 +7,9 @@ # Ignore pycache __pycache__/ +# Ignore egg-info +*.egg-info/ + # Ignore modules file, for self-reference only modules @@ -17,7 +20,11 @@ figures_old/ # Ignore slurm files *.slurm +slurm/ # Ignore debug files debug*.py debug*.ipynb + +# Ignore agents files +.github/agents/ diff --git a/README.md b/README.md index 0a42049..fcf12f5 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,39 @@ # Ragone plots +[![Tests](https://github.com/mmsg-warwick/ragone/actions/workflows/tests.yml/badge.svg)](https://github.com/mmsg-warwick/ragone/actions/workflows/tests.yml) + +[![codecov](https://codecov.io/gh/mmsg-warwick/ragone/graph/badge.svg?token=uk6ryEFTRn)](https://codecov.io/gh/mmsg-warwick/ragone) + + +This repository contains the code to generate Ragone plots and reproduce the results of the article: + +> F. Brosa Planella, S.J. Cooper There is no knee in Ragone: Clarifying battery energy and power fade using Ragone plots, _Under review_. + +## Installation + +Clone the repository and install it in editable mode: + +```bash +git clone git@github.com:mmsg-warwick/ragone.git +cd ragone +pip install -e . +``` + +To also install the optional test dependencies: + +```bash +pip install -e ".[test]" +``` + ## Repository structure -- `data/`: Contains the data files produced by the scripts. The .pkl files are the solutions of the ageing simulations, used later to extract the Ragone curves at different states of health. The .csv files are the summary metrics extracted from the fits of the Ragone curves. +- `data/`: Contains the data files produced by the scripts. The .pkl files are the solutions of the ageing simulations, used later to extract the Ragone curves at different states of health, and they are needed to run the other scripts. The .csv files are the summary metrics extracted from the fits of the Ragone curves, and they are needed to run `plot_power_energy_fade.py`. - `figures/`: Contains all the figures produced by the scripts (a lot!). There are various types of figures, and the naming convention explains what is being shown. Here are the main types of figures: - `ragone_ageing_{mode}_{degradation mechanisms}_{scale}.png`: These are Ragone plots for a specific simulations at different cycle numbers (i.e. different states of health). `mode` is how the battery is cycled (either power or current), `degradation mechanisms` is the combination of degradation mechanisms included in the simulation (e.g. SEI growth, lithium plating and/or LAM), and `scale` is whether the plot is in linear or loglog scale. Some plots have the tag `fast`, which means fast charging. - `fits/`: This folder contains the fits of the various Ragone curves (i.e. those in the previous point). The naming convention is the same as above, but with the tag `fit`and the cycle number. The fitted parameters are shown on the plot, but they are collected in the .csv files in the `data/` folder. - `ragone_compare_modes_directions_{scale}.png`: For a single simulation, it shows the Ragone curves for all the combinations of cycling mode (power or current) and direction (charge or discharge). `scale` is whether the plot is in linear or loglog scale. - `ragone_parameters_{mode}_{parameter}_{scale}.png`: Ragone plots showing the effect of a single parameter. The value is taken to be the average value for a given cycle number. The naming convention is the same as above, but with the tag `parameter` describing which parameter is being varied (e.g. either active material volume fraction or porosity, for each electrode). - - `rate_capability_{mode}_{degradation mechanisms}.png`: Show the measured energy vs cycle number for various discharge powers. + - `rpt_{mode}_{degradation mechanisms}.png`: Show the measured energy vs cycle number for various discharge powers (rate performance test). + - `power_energy_fade_{degradation mechanisms}.png`: Show the normalised energy and power fade vs cycle number, comparing slow and fast charging. + - `n_{degradation mechanisms}.png`: Show the evolution of the Ragone fit exponent `n` vs cycle number, comparing slow and fast charging. + - `aged_solution_evolution_vf.png`: Show the evolution of electrode porosity and active material volume fractions with cycle number. diff --git a/clean_all.sh b/clean_all.sh new file mode 100644 index 0000000..cbb1e1f --- /dev/null +++ b/clean_all.sh @@ -0,0 +1,3 @@ +rm *.out +rm figures/*.png +rm figures/fits/*.png diff --git a/data/ragone_ageing_metrics_linear_SEI.csv b/data/ragone_ageing_metrics_linear_SEI.csv deleted file mode 100644 index dff0a16..0000000 --- a/data/ragone_ageing_metrics_linear_SEI.csv +++ /dev/null @@ -1,12 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.676010598427148,66.06792568645211,2.015738236236129 -100,16.93396713666646,53.9100181062128,3.189735455172002 -200,16.69643251110015,48.130145132988694,3.1497226155821796 -300,16.494024455488127,44.04500576017689,3.045024284124458 -400,16.46549773956581,40.523691736595346,2.78106722249881 -500,16.383610070578225,37.24852886452408,2.608606646725721 -600,16.36262042005241,33.93756278842752,2.451557786035596 -700,16.34229997549818,30.805617637309332,2.3175859459140282 -800,16.453536275061232,27.7424576218656,2.125973704956096 -900,15.905020510730226,25.601873006121245,2.2550958773927983 -1000,16.423194070691427,22.515000061154723,1.899791649143998 diff --git a/data/ragone_ageing_metrics_linear_SEI_lam.csv b/data/ragone_ageing_metrics_linear_SEI_lam.csv deleted file mode 100644 index 1d97c34..0000000 --- a/data/ragone_ageing_metrics_linear_SEI_lam.csv +++ /dev/null @@ -1,12 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.60788565862746,82.6364532929854,2.051933329207113 -100,16.835299416545364,64.13099365535405,3.278070277910573 -200,16.3594947675768,56.72981882248899,3.316100594588287 -300,15.994314386854994,51.826424367297705,3.192287062021721 -400,15.630719970821806,48.068115970658326,3.0645505021380472 -500,15.296186897047416,44.630781967611654,2.9552843190012505 -600,14.883250207985405,41.322204708496564,2.986052326260638 -700,14.312209061986776,38.326861282618154,3.2293539422232866 -800,13.916252696549256,35.33160220653536,3.349776340317286 -900,14.280897746853425,31.699307826478698,2.757571874176649 -1000,12.703420245489424,30.87561411658667,4.145147544704514 diff --git a/data/ragone_ageing_metrics_linear_SEI_plating.csv b/data/ragone_ageing_metrics_linear_SEI_plating.csv deleted file mode 100644 index 69449d6..0000000 --- a/data/ragone_ageing_metrics_linear_SEI_plating.csv +++ /dev/null @@ -1,10 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.676011100326576,66.0679239552729,2.015738200014638 -100,16.6869192946052,53.30575611007705,3.1219999541225127 -200,16.153888174586054,46.83579059351499,3.026860683595723 -300,15.774464825135507,41.8311575719756,2.731314485749705 -400,15.537228507218899,36.849156459802344,2.3832972835113955 -500,15.215406816140323,31.627456844025158,2.1939318919930764 -600,14.803513024005207,26.521664722940205,2.068505269522782 -700,14.342293578406586,21.40231903060334,2.000889275432669 -800,13.156214355749674,15.93724367427597,2.685544850931921 diff --git a/data/ragone_ageing_metrics_linear_SEI_plating_lam.csv b/data/ragone_ageing_metrics_linear_SEI_plating_lam.csv deleted file mode 100644 index 246b2de..0000000 --- a/data/ragone_ageing_metrics_linear_SEI_plating_lam.csv +++ /dev/null @@ -1,12 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.607886182997248,82.63645391508453,2.0519330258847472 -100,16.58603027094325,63.399977368433504,3.2215743489305435 -200,15.847810659780045,55.38040183157481,3.187678958900561 -300,15.16793966581162,50.10357086177188,3.014899668239068 -400,14.584923231001897,45.42459666156315,2.793118163925774 -500,13.83377656189731,40.670361680494715,2.844092383692224 -600,12.831750397539714,36.312454033396534,3.2390568869136773 -700,12.23036576146158,31.68075504862069,3.2996179521182754 -800,12.709337961106113,25.697818343707695,2.48501838254055 -900,11.421255587836395,22.827890246593157,3.2091984107736233 -1000,10.645398823978931,18.843076293765055,4.024323442723324 diff --git a/data/ragone_ageing_metrics_linear_fast_SEI_plating_lam.csv b/data/ragone_ageing_metrics_linear_fast_SEI_plating_lam.csv deleted file mode 100644 index 6d55930..0000000 --- a/data/ragone_ageing_metrics_linear_fast_SEI_plating_lam.csv +++ /dev/null @@ -1,12 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.607886182997248,82.63645391508453,2.0519330258847472 -100,16.62814472909142,66.12274644067402,3.2859855754433944 -200,15.891839325511162,58.14807675035789,3.3547602193145596 -300,15.262936741748849,52.53336041413054,3.242886553660838 -400,14.720928379653776,48.03450747176945,3.004623214692429 -500,14.017900117347741,44.052609419660456,2.961692147987011 -600,13.475146442203442,39.44186609921749,2.8716124344146214 -700,12.821736454734731,34.7960631214093,2.9819344477998397 -800,12.394819654469847,29.776973425069947,2.9815426431911676 -900,12.309796804485789,24.57422068241301,2.7040221713528663 -1000,10.559843193290515,21.155774855145225,5.054838359632893 diff --git a/data/ragone_ageing_metrics_linear_lam.csv b/data/ragone_ageing_metrics_linear_lam.csv deleted file mode 100644 index 0d7345e..0000000 --- a/data/ragone_ageing_metrics_linear_lam.csv +++ /dev/null @@ -1,12 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.645978508247655,82.85723523454048,2.0293608111004917 -100,18.57711580342955,85.09397456032367,2.0537602214046267 -200,18.39606717588502,84.98000299053564,2.0529016240453903 -300,18.213514179893703,84.85951458225803,2.0519786322778777 -400,18.02940309441226,84.73148830405877,2.050972079481605 -500,17.84365718305589,84.59471505501318,2.0498701721876667 -600,17.65619529510784,84.44753143610835,2.048651023607453 -700,17.46687549890577,84.28657716426615,2.0473051837647085 -800,17.27561199470995,84.10851388425789,2.045799617529624 -900,17.082332348383606,83.91047030901191,2.044062532715374 -1000,16.886854389969518,83.68898785122308,2.04196506993903 diff --git a/data/ragone_ageing_metrics_linear_plating.csv b/data/ragone_ageing_metrics_linear_plating.csv deleted file mode 100644 index 0919213..0000000 --- a/data/ragone_ageing_metrics_linear_plating.csv +++ /dev/null @@ -1,12 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.78060442564391,66.24683323511887,1.954883210518791 -100,18.54993389111632,67.42562808611564,1.9734871528777214 -200,18.29880545120986,66.97608965160504,1.945809042342736 -300,18.058881751053832,66.46454868976748,1.9157253190447199 -400,17.829665831882213,65.89364354524523,1.8837096462401641 -500,17.610585014741073,65.26639838862692,1.8502142701124231 -600,17.401038616237486,64.585986785908,1.8156509838710218 -700,17.200476460394142,63.85527894785802,1.7803540498239216 -800,17.008432479244203,63.07665050582899,1.744588125804003 -900,16.824614142172763,62.25176010482746,1.7085419383119578 -1000,16.648921744880663,61.38123788638067,1.6723411801551527 diff --git a/data/ragone_ageing_metrics_linear_plating_lam.csv b/data/ragone_ageing_metrics_linear_plating_lam.csv deleted file mode 100644 index 92b3486..0000000 --- a/data/ragone_ageing_metrics_linear_plating_lam.csv +++ /dev/null @@ -1,12 +0,0 @@ -Cycle number,Reference energy [W.h],Reference power [W],n -1,18.645975150391866,82.85723708696545,2.0293628778431922 -100,18.341053141004505,84.31978581458806,2.0209312130194137 -200,17.932706966005718,83.43632755672203,1.9889614282536021 -300,17.53352340185531,82.56586445326658,1.9589769013270928 -400,17.142910373607478,81.71381226049975,1.930953010289185 -500,16.760349215805043,80.88477199627431,1.9048527364943306 -600,16.385377627401194,80.08264651305694,1.880633365232122 -700,16.017573610390755,79.31074869745913,1.858251497802214 -800,15.65659496730348,78.57181806600778,1.8376392077265895 -900,15.302115000055126,77.86812630736807,1.8187478469349665 -1000,14.953884440818879,77.20134704795146,1.8015042051662769 diff --git a/data/ragone_ageing_metrics_loglog_SEI.csv b/data/ragone_ageing_metrics_loglog_SEI.csv index 8422599..8e512af 100644 --- a/data/ragone_ageing_metrics_loglog_SEI.csv +++ b/data/ragone_ageing_metrics_loglog_SEI.csv @@ -1,12 +1,12 @@ Cycle number,Reference energy [W.h],Reference power [W],n -1,18.596951318809396,66.41280696483759,2.015154668846777 -100,17.95152891456745,52.15549269099276,2.770779687527218 -200,17.746209812428695,46.44525698856221,2.7372909803085417 -300,17.594389714220437,42.29124796426325,2.6507932754820107 -400,17.49122185464082,38.89627382321718,2.4885596675308745 -500,17.394558152729488,35.65893141286961,2.3698535101854494 -600,17.393789741061973,32.3536046194732,2.16581796928561 -700,17.075624299772493,29.818609935378266,2.3675811563251568 -800,17.00831004491522,26.931359637399847,2.262761105567525 -900,17.03783164074784,24.13488896761801,2.0690785006018175 -1000,17.07324482719987,21.575821623662335,1.9001556344523485 +1,18.588869148125227,66.13782556355861,2.0340838454644583 +100,18.444905165199927,63.65767438208787,2.4473317255581217 +200,18.348520327783554,60.06054196935567,2.5297236329960997 +300,18.170934636241764,57.12264245459217,2.7550456084001187 +400,18.023812938498693,54.25060013091537,2.926515901928819 +500,17.972593417448007,51.31610582660734,2.8460399496758617 +600,17.827064159575915,48.730347728792715,2.9886680829187884 +700,17.793060473895345,45.938346272630206,2.8440955614654753 +800,17.65324395627252,43.50073142194886,2.9377537961268643 +900,17.614708476064344,40.89137636383943,2.7756055264339263 +1000,17.497376768043484,38.48775678379532,2.769215175189438 diff --git a/data/ragone_ageing_metrics_loglog_SEI_lam.csv b/data/ragone_ageing_metrics_loglog_SEI_lam.csv index f7f3387..41b7017 100644 --- a/data/ragone_ageing_metrics_loglog_SEI_lam.csv +++ b/data/ragone_ageing_metrics_loglog_SEI_lam.csv @@ -1,12 +1,12 @@ Cycle number,Reference energy [W.h],Reference power [W],n -1,18.62791820057905,82.8380339058508,2.0349151652276416 -100,17.91461017303945,61.82766850033459,2.7431482994590364 -200,17.468080934496808,54.60863030042134,2.8846006835469673 -300,17.16369770386534,49.618844622263666,2.743039481548394 -400,16.792286140179424,45.962980678338425,2.7866705356084545 -500,16.537340491083732,42.24431286701405,2.6513412778095113 -600,16.084212734129544,39.525996494426636,2.919781774359719 -700,15.761024259206055,36.351547620972504,3.0127899852403703 -800,15.47353884388946,33.274623433677846,3.0765275017249336 -900,15.249141708476763,30.28995222194495,3.0331138984931036 -1000,15.495156756196273,26.989108848508753,2.1819097805880383 +1,18.627667586101673,82.83581775824045,2.0342265756576143 +100,18.39306613218836,79.43207755618184,2.2776797336781907 +200,17.946280524755682,73.61047190500125,2.688787924645191 +300,17.65999240065869,68.38933026525994,2.7248923876266824 +400,17.296950693639854,64.0799956812326,2.91969737949068 +500,16.93925462539147,60.13120801993461,3.1046771220373164 +600,16.606610937221426,56.26447475331154,3.222927813285725 +700,16.349008325623032,52.512477168089795,3.070159338852498 +800,15.990256478807607,49.33431276799701,3.2177330048947304 +900,15.746311960110635,45.86372052135845,3.0094244104611088 +1000,15.365899971047513,43.10297110378992,3.1734406360924168 diff --git a/data/ragone_ageing_metrics_loglog_SEI_plating.csv b/data/ragone_ageing_metrics_loglog_SEI_plating.csv index 409805b..4a5cb85 100644 --- a/data/ragone_ageing_metrics_loglog_SEI_plating.csv +++ b/data/ragone_ageing_metrics_loglog_SEI_plating.csv @@ -1,10 +1,12 @@ Cycle number,Reference energy [W.h],Reference power [W],n -1,18.596951458870254,66.4128073847186,2.0151547396606664 -100,17.677923533591507,51.552776636405575,2.7098610018888643 -200,17.20342496641056,45.056960980684316,2.5896429853233833 -300,16.767628424691445,40.1154120382559,2.425856378939746 -400,16.41614416565388,35.266050430446384,2.179175440167929 -500,15.981331106991227,30.299741265564645,2.1103555239761045 -600,15.435421953291115,25.621609955725418,2.1476813995777966 -700,15.218372427581125,20.37800702351446,1.866576570626802 -800,14.88688244941285,14.751282587942734,1.83395865273708 +1,18.58886925112517,66.13782346732611,2.0340842152365624 +100,17.97011628768605,63.10231133873536,2.388865796812287 +200,17.43989723802634,58.747261674318715,2.3847430015469304 +300,16.86268599314218,54.95563903453221,2.4917967459811576 +400,16.33824019616068,51.182821359013595,2.537212220772869 +500,15.94733562075335,47.23592175886907,2.3485958403679352 +600,15.469794571106378,43.71064684795954,2.337537603845972 +700,15.061185552280152,40.06795560073897,2.2238872122405495 +800,14.688772502595024,36.349759265429704,2.078234516151424 +900,14.318620170410789,32.11453056453798,2.0013929373948227 +1000,14.159745426973489,27.06063043493747,1.7762327760472534 diff --git a/data/ragone_ageing_metrics_loglog_SEI_plating_lam.csv b/data/ragone_ageing_metrics_loglog_SEI_plating_lam.csv index 9d24303..d4ab2a2 100644 --- a/data/ragone_ageing_metrics_loglog_SEI_plating_lam.csv +++ b/data/ragone_ageing_metrics_loglog_SEI_plating_lam.csv @@ -1,12 +1,12 @@ Cycle number,Reference energy [W.h],Reference power [W],n -1,18.62791845651338,82.83803621644996,2.034914950919551 -100,17.661020711182786,61.0392967713204,2.6766584506935773 -200,16.94797076790511,53.19114637383829,2.762199496454801 -300,16.397303195400927,47.58273622133731,2.5384983813459696 -400,15.684187660967876,43.35673840010614,2.677249124169688 -500,15.054505047413226,38.650109608116146,2.7499050323565526 -600,14.675384503623523,32.96098754319194,2.4946054405975375 -700,13.94641878928715,29.139494090772512,2.822186693810897 -800,13.862275184264812,23.87260734713852,2.174059448521845 -900,13.393223420092166,19.77494796162161,2.217655078094604 -1000,12.931057224758925,16.170430729018726,2.2659401982591962 +1,18.62766732065116,82.83581855439752,2.034226980603058 +100,17.947318009455927,78.4055559185016,2.2175008820648623 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-100,17.626586182261537,64.01368529844827,2.8383351689216183 -200,17.004493334887737,55.8934136844291,2.7636400663171106 -300,16.388570764494922,50.34478016541396,2.727234601908843 -400,15.786512615557344,45.93055790622513,2.687708092419354 -500,15.229168856513676,41.580515874827604,2.6163548924150772 -600,14.63361729351979,37.16787158451756,2.701801077191898 -700,14.029015823342386,32.860902789903164,2.858614071699892 -800,13.48491767184733,28.653072532848707,2.9090592153514585 -900,13.433977565076223,22.682718462741803,2.294308282259099 -1000,12.777500350071456,18.61216941917963,2.769410339458636 +1,18.62766732065116,82.83581855439752,2.034226980603058 +100,17.781418504223296,78.08353679427357,2.3907367313527623 +200,16.8916151186854,70.81321860888407,2.702442258431249 +300,16.128032726235553,64.57873118002935,2.825260319818144 +400,15.416901327706288,59.13412214725004,2.9033854370248267 +500,14.75196662424183,54.241835527175425,2.941326325380151 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a/data/ragone_ageing_metrics_loglog_plating.csv b/data/ragone_ageing_metrics_loglog_plating.csv index 5df901d..965fd1d 100644 --- a/data/ragone_ageing_metrics_loglog_plating.csv +++ b/data/ragone_ageing_metrics_loglog_plating.csv @@ -1,12 +1,12 @@ Cycle number,Reference energy [W.h],Reference power [W],n -1,18.623192135690626,66.83518958832406,1.9692896558508042 -100,18.468076753886166,67.80276733100938,1.9749492226711889 -200,18.192251195129842,67.42852199055373,1.9523689913654125 -300,17.924687396346442,67.00400022244239,1.9278858055240242 -400,17.664807399048605,66.53287985591,1.9019357635148297 -500,17.41209905230823,66.01834119671985,1.8748996918905179 -600,17.166120206056465,65.46328205990427,1.8470852134309805 -700,16.926509218845588,64.87027144997155,1.8187444131402444 -800,16.69296280684541,64.24161841487803,1.7900926268924724 -900,16.465246162256424,63.57903837139231,1.7612916659605369 -1000,16.24320788214013,62.88341439620344,1.732434836719732 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"coverage[toml]"] + +[tool.setuptools.packages.find] +where = ["."] +include = ["ragone*"] + +[tool.ruff] +line-length = 88 + +[tool.pytest.ini_options] +testpaths = ["tests"] +markers = [ + "unit: fast, isolated unit tests", + "integration: slower end-to-end tests", +] + +[tool.coverage.run] +source = ["ragone"] +omit = ["tests/*"] + +[tool.coverage.report] +show_missing = true diff --git a/ragone.py b/ragone.py deleted file mode 100644 index 8910b79..0000000 --- a/ragone.py +++ /dev/null @@ -1,677 +0,0 @@ -import matplotlib.pyplot as plt -from matplotlib import colormaps -import numpy as np -import pybamm -from scipy.optimize import curve_fit - - -def get_options(SEI=False, plating=False, lam=False): - tag = "" - options = {} - if SEI: - tag += "_SEI" - options["SEI"] = "reaction limited" - options["SEI porosity change"] = "true" - if plating: - tag += "_plating" - options["lithium plating"] = "irreversible" - options["lithium plating porosity change"] = "true" - if lam: - tag += "_lam" - options["particle mechanics"] = "swelling only" - options["loss of active material"] = "stress-driven" - - return options, tag - - -def get_parameter_values(ageing=True): - parameter_values = pybamm.ParameterValues("OKane2022") - Chen2020 = pybamm.ParameterValues("Chen2020") - ORegan2022 = pybamm.ParameterValues("ORegan2022") - parameter_values["Negative electrode OCP [V]"] = Chen2020[ - "Negative electrode OCP [V]" - ] - - for param in [ - "Cation transference number", - "Thermodynamic factor", - "Electrolyte conductivity [S.m-1]", - "Electrolyte diffusivity [m2.s-1]", - ]: - parameter_values[param] = ORegan2022[param] - - if ageing: - parameter_values["SEI reaction exchange current density [A.m-2]"] = ( - 1.5e-7 * 0.15 * 2 - ) # was *2 - parameter_values["Lithium plating kinetic rate constant [m.s-1]"] = ( - 5e-12 * 1 - ) # was *2 - parameter_values["Negative electrode LAM constant proportional term [s-1]"] = ( - 2.7778e-07 * 2 - ) - parameter_values["Positive electrode LAM constant proportional term [s-1]"] = ( - 2.7778e-07 * 2 - ) - parameter_values["Negative electrode LAM constant exponential term"] = 1.3 - parameter_values["Positive electrode LAM constant exponential term"] = 1.3 - else: - parameter_values["SEI kinetic rate constant [m.s-1]"] = 0 - parameter_values["SEI reaction exchange current density [A.m-2]"] = 0 - parameter_values["SEI solvent diffusivity [m2.s-1]"] = 0 - parameter_values["Lithium plating kinetic rate constant [m.s-1]"] = 0 - parameter_values["Negative electrode LAM constant proportional term [s-1]"] = 0 - parameter_values["Positive electrode LAM constant proportional term [s-1]"] = 0 - - return parameter_values - - -def get_var_pts(): - var_pts = { - "x_n": 50, - "x_s": 30, - "x_p": 50, - "r_n": 20, - "r_p": 20, - } - return var_pts - - -class RagoneSolution: - def __init__(self, data, mode): - self.data = data - self.mode = mode - - if self.mode == "power": - self.input = "Power [W]" - self.output = "Energy [W.h]" - elif self.mode == "current": - self.input = "Current [A]" - self.output = "Capacity [A.h]" - - self.min_input = np.nanmin(self.data[self.input]) - self.max_input = np.nanmax(self.data[self.input]) - self.min_output = np.nanmin(self.data[self.output]) - self.max_output = np.nanmax(self.data[self.output]) - - self._raw_metrics = None - self._metrics = None - - def plot(self, labels=None, volume=None, mass=None, scale="loglog"): - plot = RagonePlot(self, labels=labels, volume=volume, mass=mass, scale=scale) - return plot.plot() - - def _gaussian_log(self, x, E0, P0, n): - return (E0 - (10**x / P0) ** n) / np.log(10) - - def _gaussian(self, x, E0, P0, n): - return E0 * np.exp(-((x / P0) ** n)) - - def _gaussian_loglog(self, x, E0, P0, n): - return (E0 - (10**x / P0) ** n) / np.log(10) - - def _gaussian_linear(self, x, E0, P0, n): - return E0 * np.exp(-((x / P0) ** n)) - - def fit_log(self): - log_input = np.log10(self.data[self.input]) - log_output = np.log10(self.data[self.output]) - - popt, _ = curve_fit( - self._gaussian_log, log_input, log_output, bounds=(0, np.inf) - ) - - self._raw_metrics = popt - self.metrics = { - f"Reference {self.output[0].lower() + self.output[1:]}": np.exp(popt[0]), - f"Reference {self.input[0].lower() + self.input[1:]}": popt[1], - "n": popt[2], - } - return popt - - def fit_gaussian(self): - popt, _ = curve_fit( - self._gaussian, - self.data[self.input], - self.data[self.output], - bounds=(0, np.inf), - ) - return popt - - def fit(self): - if self.scale == "loglog": - fit_fun = self._gaussian_loglog - fit_input = np.log10(self.data[self.input]) - fit_output = np.log10(self.data[self.output]) - elif self.scale == "linear": - fit_fun = self._gaussian_linear - fit_input = self.data[self.input] - fit_output = self.data[self.output] - - popt, _ = curve_fit(fit_fun, fit_input, fit_output, bounds=(0, np.inf)) - - self._raw_metrics = popt - self.metrics = { - f"Reference {self.output[0].lower() + self.output[1:]}": np.exp(popt[0]), - f"Reference {self.input[0].lower() + self.input[1:]}": popt[1], - "n": popt[2], - "Fitting scale": self.scale, - } - return popt - - def plot_log(self): - print(self.metrics) - self.plot_fit() - - def plot_gaussian(self, show_plot=True): - popt = self.fit_gaussian() - print(popt) - - fig, ax = plt.subplots(figsize=(8, 6)) - ax.loglog(self.data[self.input], self.data[self.output], "kx") - ax.loglog( - self.data[self.input], - self._gaussian( - self.data[self.input], - popt[0], - popt[1], - popt[2], - ), - ) - ax.set_xlabel(self.input) - ax.set_ylabel(self.output) - ax.axhline(popt[0], color="lightgray", linestyle="--", label="E0") - ax.axvline(popt[1], color="lightgray", linestyle="--", label="P0") - ax.annotate( - f"E0 = {popt[0]:.2f},\n P0 = {popt[1]:.2f},\n n = {popt[2]:.2f}", - xy=(0.05, 0.05), - xycoords="axes fraction", - ) - - if show_plot: - plt.show() - - return fig, ax - - def plot_fit(self, show_plot=True): - if self._raw_metrics is None: - self.fit_log() - - fig, ax = plt.subplots(figsize=(8, 6)) - ax.loglog(self.data[self.input], self.data[self.output], "kx") - ax.loglog( - self.data[self.input], - self._gaussian( - self.data[self.input], - np.exp(self._raw_metrics[0]), - self._raw_metrics[1], - self._raw_metrics[2], - ), - ) - ax.annotate( - f"E0 = {np.exp(self._raw_metrics[0]):.2f},\n P0 = {self._raw_metrics[1]:.2f},\n n = {self._raw_metrics[2]:.2f}", - xy=(0.05, 0.05), - xycoords="axes fraction", - ) - - ax.set_xlabel(self.input) - ax.set_ylabel(self.output) - ax.axhline( - np.exp(self._raw_metrics[0]), color="lightgray", linestyle="--", label="E0" - ) - ax.axvline(self._raw_metrics[1], color="lightgray", linestyle="--", label="P0") - - if show_plot: - plt.show() - - return fig, ax - - # @property - # def raw_metrics(self): - # if self._raw_metrics is None: - # self.fit_log() - # return self._raw_metrics - - # @property - # def metrics(self): - # if self._metrics is None: - # self.fit_log() - # return self._metrics - - # @metrics.setter - # def metrics(self, value): - # self._metrics = value - - -class RagonePlot: - def __init__( - self, - solutions, - labels=None, - volume=None, - mass=None, - colormap="plasma", - scale="loglog", - fit=False, - ): - self.solutions = solutions if isinstance(solutions, list) else [solutions] - - # TODO: fix for multiple modes - modes = {sol.mode for sol in self.solutions} - if len(modes) == 1: - self.mode = self.solutions[0].mode - self.input = self.solutions[0].input - self.output = self.solutions[0].output - if len(modes) > 1: - self.mode = "power" - self.input = "Power [W]" - self.output = "Energy [W.h]" - for sol in self.solutions: - if sol.mode == "current" and ( - "Power [W]" not in sol.data.keys() - or "Energy [W.h]" not in sol.data.keys() - ): - raise ValueError( - "All solutions must either have the same mode or have the" - " input/output variables converted to watts (use " - "`convert_to_watts=True` in the RagoneSimulation)." - ) - - self._compute_data_limits() - - self.labels = labels - - if scale not in ["loglog", "linear"]: - raise ValueError("scale must be either 'loglog' or 'linear'") - - self.scale = scale - self.fit = fit - - if volume and mass: - raise ValueError("Only one of volume or mass can be provided") - - self.volume = volume - self.mass = mass - self.scaling = volume or mass - self.scaling_unit = "l" if volume else "kg" if mass else None - - cmap = colormaps[colormap] - self.colors = cmap(np.linspace(0, 0.9, len(self.solutions))) - - def _compute_data_limits(self): - self.min_input = min([sol.min_input for sol in self.solutions]) - self.max_input = max([sol.max_input for sol in self.solutions]) - self.min_output = min([sol.min_output for sol in self.solutions]) - self.max_output = max([sol.max_output for sol in self.solutions]) - - def _get_ticks_range(self, tick_min, tick_max): - decades = np.floor(np.log10(tick_min)), np.ceil(np.log10(tick_max)) - ticks = [] - for exp in range(int(decades[0]), int(decades[1]) + 1): - for factor in [1, 2, 5]: - tick = factor * 10**exp - if tick_min <= tick <= tick_max: - ticks.append(tick) - return ticks - - def _format_tick_labels(self, xs): - labels = [] - for x in xs: - if x == int(x): - labels.append(str(int(x))) - else: - labels.append(str(x)) - return labels - - def _set_axes_limits(self): - y_min = max([self.min_output, 0.1 * self.max_output]) - if self.scale == "loglog": - y_min = max([self.min_output, 0.1 * self.max_output]) - self.ax.set_xlim([self.min_input, self.max_input]) - self.ax.set_ylim([y_min, 1.1 * self.max_output]) - elif self.scale == "linear": - self.ax.set_xlim([0, self.max_input]) - self.ax.set_ylim([0, 1.1 * self.max_output]) - - def _set_axes_ticks(self): - if self.scale == "loglog": - xlim = self.ax.get_xlim() - ylim = self.ax.get_ylim() - x_ticks = self._get_ticks_range(xlim[0], xlim[1]) - y_ticks = self._get_ticks_range(ylim[0], ylim[1]) - self.ax.set_xticks(x_ticks) - self.ax.set_xticklabels(self._format_tick_labels(x_ticks)) - self.ax.set_yticks(y_ticks) - self.ax.set_yticklabels(self._format_tick_labels(y_ticks)) - # self.ax.xaxis.set_major_formatter(ticker.ScalarFormatter()) - # self.ax.yaxis.set_major_formatter(ticker.ScalarFormatter()) - self.ax.minorticks_off() - - def _draw_isochrones(self): - # compute max and min isochrones - min_iso = np.floor(np.log(self.min_output / self.max_input) / np.log(2)) - max_iso = np.ceil(np.log(self.max_output / self.min_input) / np.log(2)) - - for iso in np.arange(min_iso, max_iso + 1): - self.ax.axline( - (1, 2**iso), - (2, 2 ** (iso + 1)), - color="darkgray", - linestyle=":", - linewidth=0.5, - ) - - def _annotate_isochrones(self): - if self.scale == "loglog": - p1 = self.ax.transData.transform_point((1, 1)) - p2 = self.ax.transData.transform_point((2, 2)) - dy = p2[1] - p1[1] - dx = p2[0] - p1[0] - rotations = [np.degrees(np.arctan2(dy, dx))] * 3 - elif self.scale == "linear": - rotations = [] - for t in [3, 2, 1.5]: - p1 = self.ax.transData.transform_point((1, 1)) - p2 = self.ax.transData.transform_point((2, t)) - dy = p2[1] - p1[1] - dx = p2[0] - p1[0] - rotations.append(np.degrees(np.arctan2(dy, dx))) - - y_lim = self.ax.get_ylim() - v_post = 0.5 - x0 = y_lim[0] * (y_lim[1] / y_lim[0]) ** v_post # weighted average in log scale - t0 = 1 # isochrone that we place at location x0 - label_hshift = 0.9 # shift so label doesn't overlap with line - - for label, scale, rotn in zip(["2 h", "1 h", "30 min"], [2, 1, 0.5], rotations): - # Rationale: choose the position for the reference label and arrange - # others along line perpendicular to isochrones - x_label = label_hshift * np.sqrt(t0 * x0**2 / scale) - y_label = (t0 * x0**2) / x_label - self.ax.annotate( - label, - xy=(x_label, y_label), - ha="center", - va="center", - rotation=rotn, - color="darkgray", - fontsize=8, - ) - - def _set_secondary_axes(self): - def ext2int(x): - return x / self.scaling - - def int2ext(x): - return x * self.scaling - - secx = self.ax.secondary_xaxis("top", functions=(ext2int, int2ext)) - secy = self.ax.secondary_yaxis("right", functions=(ext2int, int2ext)) - - # Set ticks for secondary axes (loglog only) - if self.scale == "loglog": - xlim = self.ax.get_xlim() - ylim = self.ax.get_ylim() - x_ticks = self._get_ticks_range(ext2int(xlim[0]), ext2int(xlim[1])) - y_ticks = self._get_ticks_range(ext2int(ylim[0]), ext2int(ylim[1])) - secx.set_xticks(x_ticks) - secx.set_xticklabels(self._format_tick_labels(x_ticks)) - secy.set_yticks(y_ticks) - secy.set_yticklabels(self._format_tick_labels(y_ticks)) - # secx.xaxis.set_major_formatter(ticker.ScalarFormatter()) - # secy.yaxis.set_major_formatter(ticker.ScalarFormatter()) - secx.minorticks_off() - secy.minorticks_off() - - def convert_labels(label): - split_label = label.split("]")[0] - split_label = split_label[0].lower() + split_label[1:] - new_label = "Specific " + split_label + "." + self.scaling_unit + "$^{-1}$]" - return new_label - - secx.set_xlabel(convert_labels(self.input)) - secy.set_ylabel(convert_labels(self.output)) - - def plot(self, show_plot=True): - plt.rcParams.update({"font.size": 14}) - self.fig, self.ax = plt.subplots() - skip_legend = False - - if self.labels is None: - self.labels = [None] * len(self.solutions) - skip_legend = True - - # set axes limits now so we don't mess with text rotation later - self._set_axes_limits() - - # Draw isochrones - self._draw_isochrones() - - # Draw Ragone plots - if self.scale == "loglog": - plotfun = self.ax.loglog - elif self.scale == "linear": - plotfun = self.ax.plot - - for sol, color, label in zip(self.solutions, self.colors, self.labels): - if self.fit: - if sol._raw_metrics is None: - sol.fit_log() - marker = "." - linestyle = "none" - - plotfun( - sol.data[self.input], - sol._gaussian( - sol.data[self.input], - np.exp(sol._raw_metrics[0]), - sol._raw_metrics[1], - sol._raw_metrics[2], - ), - color="darkgray", - label=None, - linestyle="-", - ) - else: - marker = None - linestyle = "-" - - plotfun( - sol.data[self.input], - sol.data[self.output], - color=color, - label=label, - marker=marker, - linestyle=linestyle, - ) - - # Set labels - self.ax.set_xlabel(self.input) - self.ax.set_ylabel(self.output) - self._set_axes_ticks() - - # Produce secondary axes - if self.scaling: - self._set_secondary_axes() - - if not skip_legend: - if self.scale == "loglog": - self.ax.legend(loc="lower left") - elif self.scale == "linear": - self.ax.legend(loc="upper right") - self.fig.tight_layout() - - # annotate isochrones (in the end to get the right transformation) - self._annotate_isochrones() - - if show_plot: # pragma: no cover - plt.show() - - return self.fig, self.ax - - -class RagoneSimulation: - def __init__( - self, - model, - value_range, - parameter_values=None, - solver=None, - var_pts=None, - mode="power", - direction="discharge", - convert_to_watts=False, - ): - self.model = model - self.value_range = value_range - self.parameter_values = parameter_values or model.default_parameter_values - self.solver = solver or model.default_solver - self.var_pts = var_pts or model.default_var_pts - - self.mode = mode - self.direction = direction - self.convert_to_watts = convert_to_watts - - if self.mode == "power": - self.input = "Power [W]" - self.output = "Energy [W.h]" - self.step_fun = pybamm.step.power - self.ref_value = ( - self.parameter_values["Nominal cell capacity [A.h]"] - * ( - self.parameter_values["Upper voltage cut-off [V]"] - + self.parameter_values["Lower voltage cut-off [V]"] - ) - / 2 - ) - elif self.mode == "current": - self.input = "Current [A]" - self.output = "Capacity [A.h]" - self.step_fun = pybamm.step.current - self.ref_value = self.parameter_values["Nominal cell capacity [A.h]"] - else: - raise ValueError("mode must be either 'power' or 'current'") - - if self.direction == "discharge": - self.sign = 1 - self.termination = pybamm.step.VoltageTermination( - self.parameter_values["Lower voltage cut-off [V]"] - ) - elif self.direction == "charge": - self.sign = -1 - self.termination = pybamm.step.VoltageTermination( - self.parameter_values["Upper voltage cut-off [V]"] - ) - else: - raise ValueError( - f"Invalid `direction`: {self.direction}. It should be `charge` or `discharge`" - ) - - def _compute_theoretical_value(self): - # Compute low rate solution for theoretical value (energy/capacity) - step = self.step_fun( - self.sign * 0.001 * self.ref_value, - duration=1e7, - termination=self.termination, - ) - experiment = pybamm.Experiment([step]) - sim = pybamm.Simulation( - self.model, - parameter_values=self.parameter_values, - experiment=experiment, - solver=self.solver, - var_pts=self.var_pts, - ) - sol = sim.solve(calc_esoh=False) - - return sol["Time [h]"].entries[-1] * 0.001 * self.ref_value - - def solve(self): - # Compute theoretical capacity/energy - theoretical_value = self._compute_theoretical_value() - - # Initialize list to store solutions - solutions = [] - - # Loop over value range - for i, value in enumerate(self.value_range): - print(f"Running simulation {i + 1} of {len(self.value_range)}") - duration = 1e4 / value * self.ref_value - - try: - step = self.step_fun( - self.sign * value, duration=duration, termination=self.termination - ) - experiment = pybamm.Experiment([step]) - sim = pybamm.Simulation( - self.model, - parameter_values=self.parameter_values, - experiment=experiment, - solver=self.solver, - var_pts=self.var_pts, - ) - - sol = sim.solve( - t_interp=np.array([0, 1]), - calc_esoh=False, - ) - - except pybamm.SolverError as e: - print(f"Solver failed: {e}") - sol = None - - solutions.append(sol) - - if sol is not None: - output = sol["Time [h]"].entries[-1] * value - if output < 0.1 * theoretical_value: - print( - f"{self.output} too low ({output:.2f} Wh < {0.1 * theoretical_value:.2f}). Stopping simulations." - ) - break - - times = [] - outputs = [] - inputs = [] - - input_watts = [] - output_watts = [] - - for sol, value in zip(solutions, self.value_range): - if sol is None: - times.append(np.nan) - outputs.append(np.nan) - inputs.append(np.nan) - if self.mode == "current" and self.convert_to_watts: - input_watts.append(np.nan) - output_watts.append(np.nan) - else: - time = sol["Time [h]"].entries[-1] - input = value - output = input * time - - times.append(time) - outputs.append(output) - inputs.append(input) - - if self.mode == "current" and self.convert_to_watts: - # energy = self.sign * np.trapz(sol["Power [W]"].entries, sol["Time [h]"].entries) - energy = self.sign * ( - sol["Discharge energy [W.h]"].entries[-1] - - sol["Discharge energy [W.h]"].entries[0] - ) - input_watts.append(energy / time) - output_watts.append(energy) - - data = { - "Time [h]": np.array(times), - self.input: np.array(inputs), - self.output: np.array(outputs), - } - - if self.mode == "current" and self.convert_to_watts: - data["Power [W]"] = np.array(input_watts) - data["Energy [W.h]"] = np.array(output_watts) - - self.solution = RagoneSolution(data, self.mode) - return self.solution diff --git a/ragone/__init__.py b/ragone/__init__.py new file mode 100644 index 0000000..1b235d9 --- /dev/null +++ b/ragone/__init__.py @@ -0,0 +1,17 @@ +from pathlib import Path +from ragone.config import get_options, get_parameter_values, get_var_pts +from ragone.simulation import RagoneSimulation +from ragone.solution import RagoneSolution +from ragone.plotting import RagonePlot + +ROOT = Path(__file__).parent.parent # repo root + +__all__ = [ + "ROOT", + "get_options", + "get_parameter_values", + "get_var_pts", + "RagoneSimulation", + "RagoneSolution", + "RagonePlot", +] diff --git a/ragone/config.py b/ragone/config.py new file mode 100644 index 0000000..3162fd8 --- /dev/null +++ b/ragone/config.py @@ -0,0 +1,80 @@ +import pybamm + + +def get_options(SEI=False, plating=False, lam=False): + tag = "" + options = {} + if SEI: + tag += "_SEI" + options["SEI"] = "reaction limited" + # options["SEI"] = "ec reaction limited" + options["SEI porosity change"] = "true" + if plating: + tag += "_plating" + options["lithium plating"] = "irreversible" + options["lithium plating porosity change"] = "true" + if lam: + tag += "_lam" + options["particle mechanics"] = "swelling only" + options["loss of active material"] = "stress-driven" + + return options, tag + + +def get_parameter_values(ageing=True): + parameter_values = pybamm.ParameterValues("OKane2022") + Chen2020 = pybamm.ParameterValues("Chen2020") + ORegan2022 = pybamm.ParameterValues("ORegan2022") + parameter_values["Negative electrode OCP [V]"] = Chen2020[ + "Negative electrode OCP [V]" + ] + + for param in [ + "Cation transference number", + "Thermodynamic factor", + "Electrolyte conductivity [S.m-1]", + "Electrolyte diffusivity [m2.s-1]", + ]: + parameter_values[param] = ORegan2022[param] + + if ageing: + parameter_values["SEI reaction exchange current density [A.m-2]"] = ( + 3.6e-8 # was 3.375e-8 + ) + # 3.5e-8 worked + parameter_values["SEI kinetic rate constant [m.s-1]"] = 5e-8 + parameter_values["EC diffusivity [m2.s-1]"] = 1e-20 + parameter_values["Lithium plating kinetic rate constant [m.s-1]"] = 4e-12 * 0.8 + parameter_values["Exchange-current density for plating [A.m-2]"] = 8e-4 + # overrides kinetic rate + parameter_values["Negative electrode LAM constant proportional term [s-1]"] = ( + 6.9e-07 + ) + parameter_values["Positive electrode LAM constant proportional term [s-1]"] = ( + 6.9e-07 + ) + parameter_values["Negative electrode LAM constant exponential term"] = 1.3 + parameter_values["Positive electrode LAM constant exponential term"] = 1.3 + else: + parameter_values["SEI kinetic rate constant [m.s-1]"] = 0 + parameter_values["SEI reaction exchange current density [A.m-2]"] = 0 + parameter_values["SEI solvent diffusivity [m2.s-1]"] = 0 + parameter_values["Lithium plating kinetic rate constant [m.s-1]"] = 0 + parameter_values["Negative electrode LAM constant proportional term [s-1]"] = 0 + parameter_values["Positive electrode LAM constant proportional term [s-1]"] = 0 + + return parameter_values + + +def get_var_pts(): + var_pts = { + # "x_n": 50, + "x_n": 100, + "x_s": 30, + "x_p": 50, + # "r_n": 20, + # "r_p": 20, + "r_n": 30, + "r_p": 30, + } + return var_pts diff --git a/ragone/plotting.py b/ragone/plotting.py new file mode 100644 index 0000000..c677772 --- /dev/null +++ b/ragone/plotting.py @@ -0,0 +1,325 @@ +import matplotlib.pyplot as plt +from matplotlib import colormaps +import numpy as np + + +class RagonePlot: + def __init__( + self, + solutions, + labels=None, + volume=None, + mass=None, + colormap="plasma", + scale="loglog", + fit=False, + ): + self.solutions = solutions if isinstance(solutions, list) else [solutions] + + modes = {sol.mode for sol in self.solutions} + if len(modes) == 1: + self.mode = self.solutions[0].mode + self.input = self.solutions[0].input + self.output = self.solutions[0].output + if len(modes) > 1: + self.mode = ( + "power" # plot power by default, TODO: allow to plot current instead + ) + self.input = "Power [W]" + self.output = "Energy [W.h]" + for sol in self.solutions: + if sol.mode == "current" and ( + "Power [W]" not in sol.data.keys() + or "Energy [W.h]" not in sol.data.keys() + ): + raise ValueError( + "All solutions must either have the same mode or have the" + " input/output variables converted to watts (use " + "`convert_to_watts=True` in the RagoneSimulation)." + ) + + self._compute_data_limits() + + self.labels = labels + + if scale not in ["loglog", "linear"]: + raise ValueError("scale must be either 'loglog' or 'linear'") + + self.scale = scale + self.fit = fit + + self.volume = volume + self.mass = mass + + cmap = colormaps[colormap] + self.colors = cmap(np.linspace(0, 0.9, len(self.solutions))) + + def _compute_data_limits(self): + self.min_input = min( + [np.nanmin(sol.data[self.input]) for sol in self.solutions] + ) + self.max_input = max( + [np.nanmax(sol.data[self.input]) for sol in self.solutions] + ) + self.min_output = min( + [np.nanmin(sol.data[self.output]) for sol in self.solutions] + ) + self.max_output = max( + [np.nanmax(sol.data[self.output]) for sol in self.solutions] + ) + + def _get_ticks_range(self, tick_min, tick_max): + decades = np.floor(np.log10(tick_min)), np.ceil(np.log10(tick_max)) + ticks = [] + for exp in range(int(decades[0]), int(decades[1]) + 1): + for factor in [1, 2, 5]: + tick = factor * 10**exp + if tick_min <= tick <= tick_max: + ticks.append(tick) + return ticks + + def _format_tick_labels(self, xs): + labels = [] + for x in xs: + if x == int(x): + labels.append(str(int(x))) + else: + labels.append(str(x)) + return labels + + def _set_axes_limits(self): + self.y_min = max([self.min_output, 0.1 * self.max_output]) + if self.scale == "loglog": + self.ax.set_xlim([self.min_input, self.max_input]) + self.ax.set_ylim([self.y_min, 1.1 * self.max_output]) + elif self.scale == "linear": + self.ax.set_xlim([0, self.max_input]) + self.ax.set_ylim([0, 1.1 * self.max_output]) + + def _set_axes_ticks(self): + if self.scale == "loglog": + xlim = self.ax.get_xlim() + ylim = self.ax.get_ylim() + x_ticks = self._get_ticks_range(xlim[0], xlim[1]) + y_ticks = self._get_ticks_range(ylim[0], ylim[1]) + self.ax.set_xticks(x_ticks) + self.ax.set_xticklabels(self._format_tick_labels(x_ticks)) + self.ax.set_yticks(y_ticks) + self.ax.set_yticklabels(self._format_tick_labels(y_ticks)) + # self.ax.xaxis.set_major_formatter(ticker.ScalarFormatter()) + # self.ax.yaxis.set_major_formatter(ticker.ScalarFormatter()) + self.ax.minorticks_off() + + def _draw_isochrones(self): + # compute max and min isochrones + min_iso = np.floor(np.log(self.min_output / self.max_input) / np.log(2)) + max_iso = np.ceil(np.log(self.max_output / self.min_input) / np.log(2)) + + for iso in np.arange(min_iso, max_iso + 1): + self.ax.axline( + (1, 2**iso), + (2, 2 ** (iso + 1)), + color="darkgray", + linestyle=":", + linewidth=0.5, + ) + + def _annotate_isochrones(self): + if self.scale == "loglog": + p1 = self.ax.transData.transform_point((1, 1)) + p2 = self.ax.transData.transform_point((2, 2)) + dy = p2[1] - p1[1] + dx = p2[0] - p1[0] + rotations = [np.degrees(np.arctan2(dy, dx))] * 3 + elif self.scale == "linear": + rotations = [] + for t in [3, 2, 1.5]: + p1 = self.ax.transData.transform_point((1, 1)) + p2 = self.ax.transData.transform_point((2, t)) + dy = p2[1] - p1[1] + dx = p2[0] - p1[0] + rotations.append(np.degrees(np.arctan2(dy, dx))) + + y_lim = self.ax.get_ylim() + v_post = 0.5 + x0 = ( + self.y_min * (y_lim[1] / self.y_min) ** v_post + ) # weighted average in log scale + t0 = 1 # isochrone that we place at location x0 + label_hshift = 0.9 # shift so label doesn't overlap with line + + for label, scale, rotn in zip(["2 h", "1 h", "30 min"], [2, 1, 0.5], rotations): + # Rationale: choose the position for the reference label and arrange + # others along line perpendicular to isochrones + x_label = label_hshift * np.sqrt(t0 * x0**2 / scale) + y_label = (t0 * x0**2) / x_label + self.ax.annotate( + label, + xy=(x_label, y_label), + ha="center", + va="center", + rotation=rotn, + color="darkgray", + fontsize=8, + ) + + def _set_secondary_axes(self, scaling, shift=None, fontsize=None): + fontsize = fontsize or plt.rcParams["font.size"] + x_position = shift or "top" + y_position = shift or "right" + + if scaling == "volume": + scaling_factor = self.volume + elif scaling == "mass": + scaling_factor = self.mass + + def ext2int(x): + return x / scaling_factor + + def int2ext(x): + return x * scaling_factor + + secx = self.ax.secondary_xaxis(x_position, functions=(ext2int, int2ext)) + secy = self.ax.secondary_yaxis(y_position, functions=(ext2int, int2ext)) + + # Set ticks for secondary axes (loglog only) + if self.scale == "loglog": + xlim = self.ax.get_xlim() + ylim = self.ax.get_ylim() + x_ticks = self._get_ticks_range(ext2int(xlim[0]), ext2int(xlim[1])) + y_ticks = self._get_ticks_range(ext2int(ylim[0]), ext2int(ylim[1])) + + # # X secondary axis + # secx.xaxis.set_major_locator(FixedLocator(x_ticks)) + # secx.xaxis.set_major_formatter( + # FixedFormatter(self._format_tick_labels(x_ticks)) + # ) + # secx.minorticks_off() + + # # Y secondary axis + # secy.yaxis.set_major_locator(FixedLocator(y_ticks)) + # secy.yaxis.set_major_formatter( + # FixedFormatter(self._format_tick_labels(y_ticks)) + # ) + # secy.minorticks_off() + + secx.set_xticks(x_ticks, labels=self._format_tick_labels(x_ticks)) + # secx.set_xticklabels(self._format_tick_labels(x_ticks), fontsize=fontsize) + secx.minorticks_off() + + secy.set_yticks(y_ticks, labels=self._format_tick_labels(y_ticks)) + # secy.set_yticklabels(self._format_tick_labels(y_ticks), fontsize=fontsize) + secy.minorticks_off() + + def convert_labels(label, scaling): + if "Energy" in label: + quantity = "Energy" + unit = "W.h" + elif "Capacity" in label: + quantity = "Capacity" + unit = "A.h" + elif "Power" in label: + quantity = "Power" + unit = "W" + elif "Current" in label: + quantity = "Current" + unit = "A" + + if scaling == "volume": + return f"{quantity} density [{unit}.l$^{{-1}}$]" + elif scaling == "mass": + return f"Specific {quantity.lower()} [{unit}.kg$^{{-1}}$]" + + secx.tick_params(axis="x", labelsize=fontsize) + secy.tick_params(axis="y", labelsize=fontsize) + secx.set_xlabel(convert_labels(self.input, scaling), fontsize=fontsize) + secy.set_ylabel(convert_labels(self.output, scaling), fontsize=fontsize) + + def plot(self, show_plot=True): + plt.rcParams.update({"font.size": 14}) + self.fig, self.ax = plt.subplots(constrained_layout=True) + skip_legend = False + + if self.labels is None: + self.labels = [None] * len(self.solutions) + skip_legend = True + + # set axes limits now so we don't mess with text rotation later + self._set_axes_limits() + + # Draw isochrones + self._draw_isochrones() + + # Draw Ragone plots + if self.scale == "loglog": + plotfun = self.ax.loglog + elif self.scale == "linear": + plotfun = self.ax.plot + + for sol, color, label in zip(self.solutions, self.colors, self.labels): + if self.fit: + if sol._raw_metrics is None: + sol.fit_log() + marker = "." + linestyle = "none" + + plotfun( + sol.data[self.input], + sol._gaussian( + sol.data[self.input], + np.exp(sol._raw_metrics[0]), + sol._raw_metrics[1], + sol._raw_metrics[2], + ), + color="darkgray", + label=None, + linestyle="-", + ) + else: + marker = None + linestyle = "-" + + plotfun( + sol.data[self.input], + sol.data[self.output], + color=color, + label=label, + marker=marker, + linestyle=linestyle, + ) + + # Set labels + self.ax.set_xlabel(self.input) + self.ax.set_ylabel(self.output) + self._set_axes_ticks() + + # Produce secondary axes + if self.volume and self.mass: + self._set_secondary_axes(scaling="volume", fontsize=10) + self._set_secondary_axes(scaling="mass", shift=1.15, fontsize=10) + + # secondary_axes = [ax for ax in self.fig.axes if ax is not self.ax] + + # for secax in secondary_axes: + # for label in secax.get_xticklabels() + secax.get_yticklabels(): + # label.set_fontsize(10) + + elif self.volume: + self._set_secondary_axes(scaling="volume") + elif self.mass: + self._set_secondary_axes(scaling="mass") + + if not skip_legend: + if self.scale == "loglog": + self.ax.legend(loc="lower left", fontsize=10) + elif self.scale == "linear": + self.ax.legend(loc="upper right", fontsize=10) + # self.fig.tight_layout() + + # annotate isochrones (in the end to get the right transformation) + self._annotate_isochrones() + + if show_plot: # pragma: no cover + plt.show() + + return self.fig, self.ax diff --git a/ragone/simulation.py b/ragone/simulation.py new file mode 100644 index 0000000..eb13975 --- /dev/null +++ b/ragone/simulation.py @@ -0,0 +1,171 @@ +import numpy as np +import pybamm + +from ragone.solution import RagoneSolution + + +class RagoneSimulation: + def __init__( + self, + model, + value_range, + parameter_values=None, + solver=None, + var_pts=None, + mode="power", + direction="discharge", + convert_to_watts=False, + ): + self.model = model + self.value_range = value_range + self.parameter_values = parameter_values or model.default_parameter_values + self.solver = solver or model.default_solver + self.var_pts = var_pts or model.default_var_pts + + self.mode = mode + self.direction = direction + self.convert_to_watts = convert_to_watts + + if self.mode == "power": + self.input = "Power [W]" + self.output = "Energy [W.h]" + self.step_fun = pybamm.step.power + self.ref_value = ( + self.parameter_values["Nominal cell capacity [A.h]"] + * ( + self.parameter_values["Upper voltage cut-off [V]"] + + self.parameter_values["Lower voltage cut-off [V]"] + ) + / 2 + ) + elif self.mode == "current": + self.input = "Current [A]" + self.output = "Capacity [A.h]" + self.step_fun = pybamm.step.current + self.ref_value = self.parameter_values["Nominal cell capacity [A.h]"] + else: + raise ValueError("mode must be either 'power' or 'current'") + + if self.direction == "discharge": + self.sign = 1 + self.termination = pybamm.step.VoltageTermination( + self.parameter_values["Lower voltage cut-off [V]"] + ) + elif self.direction == "charge": + self.sign = -1 + self.termination = pybamm.step.VoltageTermination( + self.parameter_values["Upper voltage cut-off [V]"] + ) + else: + raise ValueError( + f"Invalid `direction`: {self.direction}. It should be `charge` or `discharge`" + ) + + def _compute_theoretical_value(self): + # Compute low rate solution for theoretical value (energy/capacity) + step = self.step_fun( + self.sign * 0.001 * self.ref_value, + duration=1e7, + termination=self.termination, + ) + experiment = pybamm.Experiment([step]) + sim = pybamm.Simulation( + self.model, + parameter_values=self.parameter_values, + experiment=experiment, + solver=self.solver, + var_pts=self.var_pts, + ) + sol = sim.solve(calc_esoh=False) + + return sol["Time [h]"].entries[-1] * 0.001 * self.ref_value + + def solve(self): + # Compute theoretical capacity/energy + theoretical_value = self._compute_theoretical_value() + + # Initialize list to store solutions + solutions = [] + + # Loop over value range + for i, value in enumerate(self.value_range): + print(f"Running simulation {i + 1} of {len(self.value_range)}") + duration = 1e4 / value * self.ref_value + + try: + step = self.step_fun( + self.sign * value, duration=duration, termination=self.termination + ) + experiment = pybamm.Experiment([step]) + sim = pybamm.Simulation( + self.model, + parameter_values=self.parameter_values, + experiment=experiment, + solver=self.solver, + var_pts=self.var_pts, + ) + + sol = sim.solve( + t_interp=np.array([0, 1]), + calc_esoh=False, + ) + + except pybamm.SolverError as e: + print(f"Solver failed: {e}") + sol = None + + solutions.append(sol) + + if sol is not None: + output = sol["Time [h]"].entries[-1] * value + if output < 0.1 * theoretical_value: + print( + f"{self.output} too low ({output:.2f} Wh < {0.1 * theoretical_value:.2f}). Stopping simulations." + ) + break + + times = [] + outputs = [] + inputs = [] + + input_watts = [] + output_watts = [] + + for sol, value in zip(solutions, self.value_range): + if sol is None: + times.append(np.nan) + outputs.append(np.nan) + inputs.append(np.nan) + if self.mode == "current" and self.convert_to_watts: + input_watts.append(np.nan) + output_watts.append(np.nan) + else: + time = sol["Time [h]"].entries[-1] + input = value + output = input * time + + times.append(time) + outputs.append(output) + inputs.append(input) + + if self.mode == "current" and self.convert_to_watts: + # energy = self.sign * np.trapz(sol["Power [W]"].entries, sol["Time [h]"].entries) + energy = self.sign * ( + sol["Discharge energy [W.h]"].entries[-1] + - sol["Discharge energy [W.h]"].entries[0] + ) + input_watts.append(energy / time) + output_watts.append(energy) + + data = { + "Time [h]": np.array(times), + self.input: np.array(inputs), + self.output: np.array(outputs), + } + + if self.mode == "current" and self.convert_to_watts: + data["Power [W]"] = np.array(input_watts) + data["Energy [W.h]"] = np.array(output_watts) + + self.solution = RagoneSolution(data, self.mode) + return self.solution diff --git a/ragone/solution.py b/ragone/solution.py new file mode 100644 index 0000000..581c6e2 --- /dev/null +++ b/ragone/solution.py @@ -0,0 +1,79 @@ +import numpy as np +from scipy.optimize import curve_fit + + +class RagoneSolution: + def __init__(self, data, mode): + self.data = data + self.mode = mode + + if self.mode == "power": + self.input = "Power [W]" + self.output = "Energy [W.h]" + elif self.mode == "current": + self.input = "Current [A]" + self.output = "Capacity [A.h]" + + self._raw_metrics = None + self._metrics = None + + def plot(self, labels=None, volume=None, mass=None, scale="loglog"): + from ragone.plotting import RagonePlot + + plot = RagonePlot(self, labels=labels, volume=volume, mass=mass, scale=scale) + return plot.plot() + + def _gaussian_log(self, x, E0, P0, n): + return (E0 - (10**x / P0) ** n) / np.log(10) + + def _gaussian(self, x, E0, P0, n): + return E0 * np.exp(-((x / P0) ** n)) + + def _gaussian_loglog(self, x, E0, P0, n): + return (E0 - (10**x / P0) ** n) / np.log(10) + + def _gaussian_linear(self, x, E0, P0, n): + return E0 * np.exp(-((x / P0) ** n)) + + def fit_log(self): + log_input = np.log10(self.data[self.input]) + log_output = np.log10(self.data[self.output]) + + popt, _ = curve_fit( + self._gaussian_log, + log_input, + log_output, + bounds=(0, np.inf), + nan_policy="omit", + ) + + self._raw_metrics = popt + self.metrics = { + f"Reference {self.output[0].lower() + self.output[1:]}": np.exp(popt[0]), + f"Reference {self.input[0].lower() + self.input[1:]}": popt[1], + "n": popt[2], + } + return popt + + def fit(self): + if self.scale == "loglog": + fit_fun = self._gaussian_loglog + fit_input = np.log10(self.data[self.input]) + fit_output = np.log10(self.data[self.output]) + elif self.scale == "linear": + fit_fun = self._gaussian_linear + fit_input = self.data[self.input] + fit_output = self.data[self.output] + + popt, _ = curve_fit( + fit_fun, fit_input, fit_output, bounds=(0, np.inf), nan_policy="omit" + ) + + self._raw_metrics = popt + self.metrics = { + f"Reference {self.output[0].lower() + self.output[1:]}": np.exp(popt[0]), + f"Reference {self.input[0].lower() + self.input[1:]}": popt[1], + "n": popt[2], + "Fitting scale": self.scale, + } + return popt diff --git a/ragone_charge.py b/ragone_charge.py deleted file mode 100644 index 5c3f36a..0000000 --- a/ragone_charge.py +++ /dev/null @@ -1,91 +0,0 @@ -import pybamm -import numpy as np -from util import compute_ragone, plot_ragone - -model = pybamm.lithium_ion.DFN( - options={ - "SEI": "none", - "calculate discharge energy": "true", - } -) - -parameter_values = pybamm.ParameterValues("OKane2022") -Chen2020 = pybamm.ParameterValues("Chen2020") -parameter_values["Negative electrode OCP [V]"] = Chen2020["Negative electrode OCP [V]"] -parameter_values["Electrolyte diffusivity [m2.s-1]"] = 1.7694e-10 -parameter_values["Electrolyte conductivity [S.m-1]"] = 0.9487 - -volume = parameter_values["Cell volume [m3]"] * 1000 - -solver = pybamm.IDAKLUSolver() - -var_pts = { - "x_n": 50, - "x_s": 20, - "x_p": 50, - "r_n": 20, - "r_p": 20, -} -experiment_setup = pybamm.Experiment( - [ - "Discharge at C/10 until 2.5V", - "Hold at 2.5V until C/50", - ] -) - -aged_sol = pybamm.load("solution.pkl") -model.set_initial_conditions_from(aged_sol.all_first_states[-1], inplace=True) - -sim_setup = pybamm.Simulation( - model, - parameter_values=parameter_values, - experiment=experiment_setup, - solver=solver, -) -sol_setup = sim_setup.solve() - -model_discharged = model.set_initial_conditions_from( - sol_setup.last_state, inplace=False -) - -# modes = ["current"] -modes = ["power", "current"] -models = [model, model_discharged] -directions = ["discharge", "charge"] -outputs = [] -inputs = [] - -ref_voltage = ( - parameter_values["Upper voltage cut-off [V]"] - + parameter_values["Lower voltage cut-off [V]"] -) / 2 - -power_range = np.logspace(np.log10(0.1), np.log10(150), 50) -value_ranges = [ - power_range, - [i / ref_voltage for i in power_range], -] - -labels = [] - -i = 0 -for value_range, mode in zip(value_ranges, modes): - for model, direction in zip(models, directions): - i += 1 - print( - f"Running Ragone plot for solution {i} of {len(value_ranges) * len(models)}" - ) - output, input = compute_ragone( - model, - parameter_values, - value_range=value_range, - mode=mode, - direction=direction, - convert_to_watts=True, - ) - outputs.append(output) - inputs.append(input) - labels.append(f"{mode} - {direction}") - -fig = plot_ragone(inputs, outputs, mode="power", labels=labels) -fig.savefig("./figures/" + "ragone_compare_modes_directions.png", dpi=300) diff --git a/ragone_parameters_old.py b/ragone_parameters_old.py deleted file mode 100644 index f7678be..0000000 --- a/ragone_parameters_old.py +++ /dev/null @@ -1,130 +0,0 @@ -import pybamm -import numpy as np -from ragone import RagoneSimulation, RagonePlot - -model = pybamm.lithium_ion.DFN( - options={ - "SEI": "none", - # "surface form": "differential", - } -) - - -def j_p0(c_e, c_s_surf, c_s_max, T): - m_ref = pybamm.Parameter( - "Positive electrode reaction rate" - ) # (A/m2)(m3/mol)**1.5 - includes ref concentrations - E_r = 17800 - arrhenius = np.exp(E_r / pybamm.constants.R * (1 / 298.15 - 1 / T)) - - return m_ref * arrhenius * c_e**0.5 * c_s_surf**0.5 * (c_s_max - c_s_surf) ** 0.5 - - -def j_n0(c_e, c_s_surf, c_s_max, T): - m_ref = pybamm.Parameter( - "Negative electrode reaction rate" - ) # (A/m2)(m3/mol)**1.5 - includes ref concentrations - E_r = 35000 - arrhenius = np.exp(E_r / pybamm.constants.R * (1 / 298.15 - 1 / T)) - - return m_ref * arrhenius * c_e**0.5 * c_s_surf**0.5 * (c_s_max - c_s_surf) ** 0.5 - - -parameter_values = pybamm.ParameterValues("OKane2022") -Chen2020 = pybamm.ParameterValues("Chen2020") -parameter_values["Negative electrode OCP [V]"] = Chen2020["Negative electrode OCP [V]"] -parameter_values["Electrolyte diffusivity [m2.s-1]"] = 1.7694e-10 -parameter_values["Electrolyte conductivity [S.m-1]"] = 0.9487 -parameter_values["Negative electrode exchange-current density [A.m-2]"] = j_n0 -parameter_values["Positive electrode exchange-current density [A.m-2]"] = j_p0 -parameter_values.update( - { - "Negative electrode reaction rate": 6.48e-7, - "Positive electrode reaction rate": 3.42e-6, - }, - check_already_exists=False, -) -parameter_values["Negative electrode exchange-current density [A.m-2]"] = j_n0 - -volume = parameter_values["Cell volume [m3]"] * 1000 - -var_pts = { - "x_n": 50, - "x_s": 20, - "x_p": 50, - "r_n": 20, - "r_p": 20, -} - -parameter_sweeps = { - # "Negative electrode porosity": np.linspace(0.25, 0.05, 5), - # "Negative electrode active material volume fraction": np.linspace(0.75, 0.35, 5), - # "Positive electrode porosity": np.linspace(0.335, 0.135, 5), - # "Positive electrode active material volume fraction": np.linspace(0.665, 0.265, 5), - "Negative electrode reaction rate": np.logspace( - np.log10(6.48e-7), np.log10(6.48e-9), 5 - ), - # "Positive electrode reaction rate": np.logspace(np.log10(3.42e-6), np.log10(3.42e-8), 5), -} - -filename_extension = { - "Negative electrode porosity": "eps_n", - "Negative electrode active material volume fraction": "amvf_n", - "Positive electrode porosity": "eps_p", - "Positive electrode active material volume fraction": "amvf_p", - "Negative electrode reaction rate": "j0_n", - "Positive electrode reaction rate": "j0_p", -} - -value_ranges = { - "power": np.logspace(np.log10(0.5), np.log10(100), 50), - "current": np.logspace(np.log10(0.1), np.log10(30), 50), -} - -solver = pybamm.IDAKLUSolver( - output_variables=["Voltage [V]"], - rtol=1e-6, - atol=1e-9, - root_tol=1e-9, - # root_method="lm", - # options={ - # "max_error_test_failures": 200, - # "max_convergence_failures": 10000, - # "max_nonlinear_iterations": 400, - # "dt_min": 1e-9, - # }, -) - -for mode, value_range in value_ranges.items(): - for parameter_name, parameter_range in parameter_sweeps.items(): - solutions = [] - edited_parameter_values = parameter_values.copy() - if parameter_range[0] > 0.01: - labels = [f"{parameter_value:.3f}" for parameter_value in parameter_range] - else: - labels = [f"{parameter_value:.3e}" for parameter_value in parameter_range] - - for i, parameter_value in enumerate(parameter_range): - print(f"Running Ragone plot for solution {i + 1} of {len(parameter_range)}") - edited_parameter_values[parameter_name] = parameter_value - sim = RagoneSimulation( - model, - parameter_values=edited_parameter_values, - value_range=value_range, - var_pts=var_pts, - solver=solver, - mode=mode, - ) - - sol = sim.solve() - - solutions.append(sol) - - # gc.collect() - - plt = RagonePlot(solutions, labels=labels, volume=volume) - fig, _ = plt.plot(show_plot=False) - fig.savefig( - "./figures/" + f"ragone_{filename_extension[parameter_name]}_{mode}.png", - dpi=300, - ) diff --git a/ragone_temperature.py b/ragone_temperature.py deleted file mode 100644 index 53d4f1e..0000000 --- a/ragone_temperature.py +++ /dev/null @@ -1,52 +0,0 @@ -import pybamm -import numpy as np -from util import compute_ragone, plot_ragone - -model = pybamm.lithium_ion.DFN() - -parameter_values = pybamm.ParameterValues("ORegan2022") - -var_pts = { - "x_n": 50, - "x_s": 20, - "x_p": 50, - "r_n": 20, - "r_p": 20, -} - -T_range = [-5, 5, 15, 25, 35, 45, 55] -T_range = [25] - -labels = [f"{T}°C" for T in T_range] - -# modes = ["power", "current"] -value_ranges = { - "power": np.logspace(np.log10(0.1), np.log10(150), 50), - "current": np.logspace(np.log10(0.05), np.log10(50), 50), -} - -solver = pybamm.IDAKLUSolver() - -for mode, value_range in value_ranges.items(): - outputs = [] - inputs = [] - - for T in T_range: - print(f"Computing Ragone for {T}°C") - edited_parameter_values = parameter_values.copy() - edited_parameter_values["Ambient temperature [K]"] = T + 273.15 - edited_parameter_values["Reference temperature [K]"] = T + 273.15 - - output, input = compute_ragone( - model, - edited_parameter_values, - value_range=value_range, - mode=mode, - var_pts=var_pts, - solver=solver, - ) - outputs.append(output) - inputs.append(input) - - fig = plot_ragone(inputs, outputs, labels=labels, mode=mode) - fig.savefig("./figures/" + f"ragone_temperature_{mode}.png", dpi=300) diff --git a/run_all.sh b/run_all.sh new file mode 100644 index 0000000..73ee4ce --- /dev/null +++ b/run_all.sh @@ -0,0 +1,4 @@ +sbatch slurm/ragone_ageing.slurm +sbatch slurm/ragone_compare.slurm +sbatch slurm/ragone_parameters.slurm +sbatch slurm/rpt.slurm diff --git a/scripts/plot_power_energy_fade.py b/scripts/plot_power_energy_fade.py new file mode 100644 index 0000000..5054359 --- /dev/null +++ b/scripts/plot_power_energy_fade.py @@ -0,0 +1,104 @@ +import pandas as pd +import matplotlib.pyplot as plt +from matplotlib import colormaps +import argparse +from ragone import get_options, ROOT + +plt.rcParams.update({"font.size": 14}) + +print("Processing command line arguments...") +parser = argparse.ArgumentParser(description="Run battery ageing simulation.") +parser.add_argument("--SEI", action="store_true", help="Enable SEI (default: disabled)") +parser.add_argument( + "--plating", action="store_true", help="Enable plating (default: disabled)" +) +parser.add_argument("--lam", action="store_true", help="Enable LAM (default: disabled)") +parser.add_argument( + "--fast", action="store_true", help="Fast charging (default: disabled)" +) + +parser.set_defaults(SEI=False, plating=False, lam=False, fast=False) +args = parser.parse_args() + +_, tag = get_options(SEI=args.SEI, plating=args.plating, lam=args.lam) +# step = args.step +# if args.fast: +# tag = "_fast" + tag + +slow_data = pd.read_csv(ROOT / "data" / f"ragone_ageing_metrics_loglog{tag}.csv") +fast_data = pd.read_csv(ROOT / "data" / f"ragone_ageing_metrics_loglog_fast{tag}.csv") + +# Plot energy and power +fig, ax = plt.subplots(constrained_layout=True) +cmap = colormaps["plasma"] + +# Energy plots (first color) +ax.plot( + slow_data["Cycle number"], + slow_data["Reference energy [W.h]"] + / slow_data["Reference energy [W.h]"].iloc[0] + * 100, + label="Energy - slow", + color=cmap(0), + linestyle="-", +) +ax.plot( + fast_data["Cycle number"], + fast_data["Reference energy [W.h]"] + / fast_data["Reference energy [W.h]"].iloc[0] + * 100, + label="Energy - fast", + color=cmap(0), + linestyle="--", +) + +# Power plots (second color) +ax.plot( + slow_data["Cycle number"], + slow_data["Reference power [W]"] / slow_data["Reference power [W]"].iloc[0] * 100, + label="Power - slow", + color=cmap(0.6), + linestyle="-", +) +ax.plot( + fast_data["Cycle number"], + fast_data["Reference power [W]"] / fast_data["Reference power [W]"].iloc[0] * 100, + label="Power - fast", + color=cmap(0.6), + linestyle="--", +) + +ax.set_xlabel("Cycle number") +ax.set_ylabel("Normalised energy/power [%]") +ax.set_xlim([0, 1000]) +ax.set_ylim([0, 100]) +ax.legend(fontsize=10) + +fig.savefig(ROOT / "figures" / f"power_energy_fade{tag}.png", dpi=300) + +# Plot n +fig, ax = plt.subplots(constrained_layout=True) + +# n plots +ax.plot( + slow_data["Cycle number"], + slow_data["n"], + label="slow", + color=cmap(0), + linestyle="-", +) +ax.plot( + fast_data["Cycle number"], + fast_data["n"], + label="fast", + color=cmap(0), + linestyle="--", +) + +ax.set_xlabel("Cycle number") +ax.set_ylabel("n") +ax.set_xlim([0, 1000]) +ax.set_ylim([0, 4]) +ax.legend(fontsize=10) + +fig.savefig(ROOT / "figures" / f"n{tag}.png", dpi=300) diff --git a/ragone_ageing.py b/scripts/ragone_ageing.py similarity index 82% rename from ragone_ageing.py rename to scripts/ragone_ageing.py index db4b730..05f2d9a 100644 --- a/ragone_ageing.py +++ b/scripts/ragone_ageing.py @@ -4,11 +4,11 @@ from ragone import ( RagoneSimulation, RagonePlot, + ROOT, get_options, get_parameter_values, get_var_pts, ) -from pathlib import Path import argparse print("Processing command line arguments...") @@ -47,7 +47,6 @@ options=options, ) parameter_values = get_parameter_values(ageing=False) -volume = parameter_values["Cell volume [m3]"] * 1000 solver = pybamm.IDAKLUSolver( rtol=1e-6, atol=1e-8, @@ -60,7 +59,7 @@ ) print("Loading aged solution...") -aged_sol = pybamm.load(Path("data") / f"aged_solution{tag}.pkl") +aged_sol = pybamm.load(ROOT / "data" / f"aged_solution{tag}.pkl") print("Aged solution loaded.") var_pts = get_var_pts() @@ -81,12 +80,16 @@ if scale == "loglog": value_ranges = { "power": np.logspace(np.log10(0.5), np.log10(100), 50), + # "power": np.array([1.8, 18, 27, 36, 54]), "current": np.logspace(np.log10(0.1), np.log10(30), 50), + # "current": np.array([0.5, 5, 7.5, 10, 15]), } elif scale == "linear": value_ranges = { "power": np.linspace(0.5, 100, 50), + # "power": np.array([1.8, 18, 27, 36, 54]), "current": np.linspace(0.1, 30, 50), + # "current": np.array([0.5, 5, 7.5, 10, 15]), } for mode, value_range in value_ranges.items(): @@ -106,7 +109,7 @@ sol = sim.solve() - my_plt = RagonePlot(sol, labels=None, volume=volume, scale=scale, fit=True) + my_plt = RagonePlot(sol, labels=None, scale=scale, fit=True) fig, ax = my_plt.plot(show_plot=False) ax.annotate( @@ -121,17 +124,20 @@ ax.axvline(sol._raw_metrics[1], color="lightgray", linestyle="--", label="P_0") fig.savefig( - Path("figures") + ROOT + / "figures" / "fits" / f"ragone_ageing_fit_{mode}{tag}_{scale}_cycle_{step * i}.png", + # / f"ragone_ageing_fit_{mode}{tag}_{scale}_cycle_{step * i}_coarse.png", dpi=300, ) solutions.append(sol) - plts = RagonePlot(solutions, labels=labels, volume=volume, scale=scale) + plts = RagonePlot(solutions, labels=labels, scale=scale) fig, _ = plts.plot(show_plot=False) - fig.savefig(Path("figures") / f"ragone_ageing_{mode}{tag}_{scale}.png", dpi=300) + fig.savefig(ROOT / "figures" / f"ragone_ageing_{mode}{tag}_{scale}.png", dpi=300) + # fig.savefig(Path("figures") / f"ragone_ageing_{mode}{tag}_{scale}_coarse.png", dpi=300) if mode == "power": metrics = {"Cycle number": []} @@ -146,5 +152,7 @@ metrics_df = pd.DataFrame(metrics) metrics_df.to_csv( - Path("data") / f"ragone_ageing_metrics_{scale}{tag}.csv", index=False + ROOT / "data" / f"ragone_ageing_metrics_{scale}{tag}.csv", + index=False, + # Path("data") / f"ragone_ageing_metrics_{scale}{tag}_coarse.csv", index=False ) diff --git a/ragone_compare.py b/scripts/ragone_compare.py similarity index 68% rename from ragone_compare.py rename to scripts/ragone_compare.py index ed8f88d..ed2c165 100644 --- a/ragone_compare.py +++ b/scripts/ragone_compare.py @@ -1,14 +1,18 @@ import pybamm import numpy as np -from ragone import RagoneSimulation, RagonePlot, get_parameter_values, get_var_pts +from ragone import RagoneSimulation, RagonePlot, get_parameter_values, get_var_pts, ROOT +from matplotlib import colormaps model = pybamm.lithium_ion.DFN(options={"calculate discharge energy": "true"}) parameter_values = get_parameter_values(ageing=False) +volume = parameter_values["Cell volume [m3]"] * 1000 +mass = 68.38e-3 + var_pts = get_var_pts() -solver = pybamm.IDAKLUSolver(rtol=1e-8, atol=1e-10) +solver = pybamm.IDAKLUSolver(rtol=1e-6, atol=1e-8) # Obtain discharged and charged solutions experiment_dch = pybamm.Experiment( @@ -76,16 +80,29 @@ solutions.append(sol) -plt = RagonePlot(solutions, labels=labels) +plt = RagonePlot(solutions, labels=labels, volume=volume, mass=mass) fig, ax = plt.plot(show_plot=False) -# Set axes manually to match other figures (current plots "overflow") -# solution = solutions[1] -# ax.set_xlim(solution.min_input, 80) -# ax.set_ylim(0.1 * solution.max_output, 1.1 * solution.max_output) +# Modify style to improve readability +cmap = colormaps["plasma"] +style_dict = { + "power - charge": {"color": cmap(0), "linestyle": "-"}, + "power - discharge": {"color": cmap(0.6), "linestyle": "-"}, + "current - charge": {"color": cmap(0), "linestyle": "--"}, + "current - discharge": {"color": cmap(0.6), "linestyle": "--"}, +} + +for line in ax.get_lines(): + label = line.get_label() + if label in style_dict: + line.set_color(style_dict[label]["color"]) + line.set_linestyle(style_dict[label]["linestyle"]) + +ax.legend(loc="lower left", fontsize=10) +# Save figure fig.savefig( - "./figures/" + "ragone_compare_modes_directions_loglog.png", + ROOT / "figures" / "ragone_compare_modes_directions_loglog.png", dpi=300, ) @@ -123,19 +140,20 @@ solutions.append(sol) -plt = RagonePlot(solutions, labels=labels, scale="linear") +plt = RagonePlot(solutions, labels=labels, scale="linear", volume=volume, mass=68.38e-3) fig, ax = plt.plot(show_plot=False) -# # Set axes manually to match other figures (current plots "overflow") -# solution = solutions[1] -# ax.set_xlim(solution.min_input, 80) -# ax.set_ylim(0.1 * solution.max_output, 1.1 * solution.max_output) +# Modify style to improve readability +for line in ax.get_lines(): + label = line.get_label() + if label in style_dict: + line.set_color(style_dict[label]["color"]) + line.set_linestyle(style_dict[label]["linestyle"]) -# ax.set_xscale("linear") -# ax.set_yscale("linear") -# ax.legend(loc="upper right") +ax.legend(loc="upper right", fontsize=10) +# Save figure fig.savefig( - "./figures/" + "ragone_compare_modes_directions_linear.png", + ROOT / "figures" / "ragone_compare_modes_directions_linear.png", dpi=300, ) diff --git a/ragone_parameters.py b/scripts/ragone_parameters.py similarity index 58% rename from ragone_parameters.py rename to scripts/ragone_parameters.py index 56e4693..c97a41f 100644 --- a/ragone_parameters.py +++ b/scripts/ragone_parameters.py @@ -9,6 +9,7 @@ ) from pathlib import Path import matplotlib.pyplot as plt +from matplotlib import colormaps plt.rcParams.update({"font.size": 14}) @@ -20,8 +21,6 @@ parameter_values = get_parameter_values(ageing=False) -volume = parameter_values["Cell volume [m3]"] * 1000 - aged_sol = pybamm.load(Path("data") / f"aged_solution{tag}.pkl") var_pts = get_var_pts() @@ -54,18 +53,25 @@ parameter_sweeps[label] = values # Make plots of parameter evolution -fig, ax = plt.subplots() -for label, values in parameter_sweeps.items(): - ax.plot(cycles, values, label=label) +cmap = colormaps["plasma"] +colors = cmap(np.linspace(0, 0.9, 4)) +fig, ax = plt.subplots(constrained_layout=True) +for label, values, color in zip( + parameter_sweeps.keys(), parameter_sweeps.values(), colors +): + ax.plot(cycles, values, label=label, color=color) ax.set_xlabel("Cycle number") +ax.set_ylabel("Porosity/AMVF [-]") ax.set_ylim(0, 1) ax.legend( - ["Neg. porosity", "Neg. AMVF", "Pos. porosity", "Pos. AMVF"], loc="upper right" + ["Negative porosity", "Negative AMVF", "Positive porosity", "Positive AMVF"], + loc="upper right", + fontsize=10, ) fig.savefig(Path("figures") / "aged_solution_evolution_vf.png", dpi=300) -solver = pybamm.IDAKLUSolver(rtol=1e-8, atol=1e-10) +solver = pybamm.IDAKLUSolver(rtol=1e-6, atol=1e-8) value_ranges = { "power": np.logspace(np.log10(0.5), np.log10(100), 50), @@ -95,7 +101,7 @@ solutions.append(sol) - plt = RagonePlot(solutions, labels=labels, volume=volume, scale="loglog") + plt = RagonePlot(solutions, labels=labels, scale="loglog") fig, _ = plt.plot(show_plot=False) fig.savefig( Path("figures") @@ -104,38 +110,38 @@ ) # Now rerun for linear scale -value_ranges = { - "power": np.linspace(0.5, 100, 50), - "current": np.linspace(0.1, 30, 50), -} - -for mode, value_range in value_ranges.items(): - print(f"Starting Ragone plots - {mode} mode") - for parameter_name, parameter_range in parameter_sweeps.items(): - solutions = [] - edited_parameter_values = get_parameter_values(ageing=False) - - print(f"Running Ragone plot for parameter: {parameter_name}") - for i, parameter_value in enumerate(parameter_range): - print(f"Running Ragone plot for solution {i + 1} of {len(parameter_range)}") - edited_parameter_values[parameter_name] = parameter_value - sim = RagoneSimulation( - model, - parameter_values=edited_parameter_values, - value_range=value_range, - var_pts=var_pts, - solver=solver, - mode=mode, - ) - - sol = sim.solve() - - solutions.append(sol) - - plt = RagonePlot(solutions, labels=labels, volume=volume, scale="linear") - fig, _ = plt.plot(show_plot=False) - fig.savefig( - Path("figures") - / f"ragone_parameters_{mode}_{filename_extension[parameter_name]}_linear.png", - dpi=300, - ) +# value_ranges = { +# "power": np.linspace(0.5, 100, 50), +# "current": np.linspace(0.1, 30, 50), +# } + +# for mode, value_range in value_ranges.items(): +# print(f"Starting Ragone plots - {mode} mode") +# for parameter_name, parameter_range in parameter_sweeps.items(): +# solutions = [] +# edited_parameter_values = get_parameter_values(ageing=False) + +# print(f"Running Ragone plot for parameter: {parameter_name}") +# for i, parameter_value in enumerate(parameter_range): +# print(f"Running Ragone plot for solution {i + 1} of {len(parameter_range)}") +# edited_parameter_values[parameter_name] = parameter_value +# sim = RagoneSimulation( +# model, +# parameter_values=edited_parameter_values, +# value_range=value_range, +# var_pts=var_pts, +# solver=solver, +# mode=mode, +# ) + +# sol = sim.solve() + +# solutions.append(sol) + +# plt = RagonePlot(solutions, labels=labels, scale="linear") +# fig, _ = plt.plot(show_plot=False) +# fig.savefig( +# Path("figures") +# / f"ragone_parameters_{mode}_{filename_extension[parameter_name]}_linear.png", +# dpi=300, +# ) diff --git a/rate_capability.py b/scripts/rpt.py similarity index 69% rename from rate_capability.py rename to scripts/rpt.py index 75eff24..71e7c49 100644 --- a/rate_capability.py +++ b/scripts/rpt.py @@ -1,7 +1,14 @@ import pybamm import matplotlib.pyplot as plt -from ragone import RagoneSimulation, get_options, get_parameter_values, get_var_pts -from pathlib import Path +from matplotlib import colormaps +import numpy as np +from ragone import ( + RagoneSimulation, + ROOT, + get_options, + get_parameter_values, + get_var_pts, +) import argparse plt.rcParams.update({"font.size": 14}) @@ -30,27 +37,38 @@ parameter_values = get_parameter_values(ageing=False) - -volume = parameter_values["Cell volume [m3]"] * 1000 - -aged_sol = pybamm.load(Path("data") / f"aged_solution{tag}.pkl") +aged_sol = pybamm.load(ROOT / "data" / f"aged_solution{tag}.pkl") var_pts = get_var_pts() +solver = pybamm.IDAKLUSolver( + rtol=1e-6, + atol=1e-8, + options={ + "max_error_test_failures": 200, + "max_convergence_failures": 20000, + "max_nonlinear_iterations": 400, + # "dt_min": 1e-9, + }, +) + step = 25 cycles = [1] + list(range(step - 1, len(aged_sol.all_first_states), step)) ageing_solutions = [aged_sol.all_first_states[i] for i in cycles] value_ranges = { - "power": [1, 10, 20, 25, 30, 35, 40, 45, 50, 55, 60], - "current": [5, 10, 12.5, 15, 17.5, 20], + # "power": [2, 10, 18, 26, 34, 42, 50], + "power": [2, 6, 10, 14, 18], + # "current": [0.5, 1.25, 2.5, 3.75, 5], } for mode, value_range in value_ranges.items(): - fig, ax = plt.subplots() + cmap = colormaps["plasma"] + colors = cmap(np.linspace(0, 0.9, len(value_range))) + fig, ax = plt.subplots(constrained_layout=True) data = {} - for value in value_range: + for value, color in zip(value_range, colors): print(f"Running Ragone plots for {mode} {value}...") solutions = [] for i, first_state in enumerate(ageing_solutions): @@ -62,7 +80,7 @@ new_model, parameter_values=parameter_values, value_range=[value], - solver=pybamm.IDAKLUSolver(rtol=1e-8, atol=1e-10), + solver=solver, # solver=pybamm.IDAKLUSolver(), mode=mode, var_pts=var_pts, @@ -74,12 +92,12 @@ units = "W" if mode == "power" else "A" data[value] = solutions - ax.plot(cycles, solutions, label=f"{value} {units}") + ax.plot(cycles, solutions, label=f"{value} {units}", color=color) ax.set_xlabel("Cycle number") ax.set_ylabel(sol.output) ymax = 20 if mode == "power" else 5 ax.set_ylim(0, ymax * 1.1) - ax.legend() - fig.savefig(Path("figures") / f"rate_capability_{mode}{tag}.png", dpi=300) + ax.legend(fontsize=10) + fig.savefig(ROOT / "figures" / f"rpt_{mode}{tag}.png", dpi=300) print("Saved figure for mode:", mode) diff --git a/run_ageing.py b/scripts/run_ageing.py similarity index 90% rename from run_ageing.py rename to scripts/run_ageing.py index 5e191bc..edca1ca 100644 --- a/run_ageing.py +++ b/scripts/run_ageing.py @@ -1,6 +1,5 @@ import pybamm -from ragone import get_options, get_parameter_values, get_var_pts -from os import path +from ragone import get_options, get_parameter_values, get_var_pts, ROOT import argparse parser = argparse.ArgumentParser(description="Run battery ageing simulation.") @@ -50,12 +49,12 @@ output_variables=output_variables, rtol=1e-6, atol=1e-8, - # options={ - # "max_error_test_failures": 200, - # "max_convergence_failures": 10000, - # "max_nonlinear_iterations": 400, - # "dt_min": 1e-9, - # }, + options={ + "max_error_test_failures": 200, + "max_convergence_failures": 10000, + "max_nonlinear_iterations": 400, + # "dt_min": 1e-9, + }, ) # N_cycles = 1000 @@ -98,5 +97,5 @@ symbol = sol.all_first_states[2][k.name] print(f"{k.name}: ", symbol) -sol.save(path.join("data", f"aged_solution{tag}.pkl")) +sol.save(ROOT / "data" / f"aged_solution{tag}.pkl") # sol.save(path.join("data", f"aged_solution_fast{tag}.pkl")) diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/conftest.py b/tests/conftest.py new file mode 100644 index 0000000..ad99c10 --- /dev/null +++ b/tests/conftest.py @@ -0,0 +1,71 @@ +import matplotlib + +matplotlib.use("Agg") +import matplotlib.pyplot as plt + +import numpy as np +import pytest +from unittest.mock import MagicMock + +# Minimal parameter values that satisfy RagoneSimulation.__init__ +# without needing a real pybamm.ParameterValues object. +PARAM_VALUES = { + "Nominal cell capacity [A.h]": 5.0, + "Upper voltage cut-off [V]": 4.2, + "Lower voltage cut-off [V]": 2.5, +} + + +@pytest.fixture(autouse=True) +def close_plots(): + """Close all matplotlib figures after every test to prevent memory leaks.""" + yield + plt.close("all") + + +@pytest.fixture +def param_values(): + """Return a fresh copy of the minimal parameter dict.""" + return dict(PARAM_VALUES) + + +@pytest.fixture +def mock_model(param_values): + """Return a MagicMock that mimics a pybamm model's essential attributes.""" + model = MagicMock() + model.default_parameter_values = param_values + model.default_solver = MagicMock() + model.default_var_pts = {} + return model + + +@pytest.fixture +def power_data(): + return { + "Power [W]": np.array([1.0, 5.0, 10.0, 50.0]), + "Energy [W.h]": np.array([20.0, 18.0, 15.0, 8.0]), + "Time [h]": np.array([20.0, 3.6, 1.5, 0.16]), + } + + +@pytest.fixture +def power_solution(power_data): + from ragone.solution import RagoneSolution + + return RagoneSolution(power_data, "power") + + +@pytest.fixture +def current_data(): + return { + "Current [A]": np.array([1.0, 2.0, 5.0, 10.0]), + "Capacity [A.h]": np.array([5.0, 4.8, 4.2, 3.5]), + "Time [h]": np.array([5.0, 2.4, 0.84, 0.35]), + } + + +@pytest.fixture +def current_solution(current_data): + from ragone.solution import RagoneSolution + + return RagoneSolution(current_data, "current") diff --git a/tests/integration/__init__.py b/tests/integration/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/integration/test_ragone_pipeline.py b/tests/integration/test_ragone_pipeline.py new file mode 100644 index 0000000..f48efc9 --- /dev/null +++ b/tests/integration/test_ragone_pipeline.py @@ -0,0 +1,483 @@ +"""Integration tests for the Ragone pipeline. + +These tests exercise multiple real components working together: + - RagoneSolution <-> RagonePlot + - RagoneSolution.fit_log() <-> RagonePlot(fit=True) + - RagoneSimulation.solve() -> RagoneSolution -> RagonePlot + - config helpers <-> RagoneSimulation + +pybamm.Simulation is still mocked to keep the tests fast, but all ragone +modules run for real so that cross-module contracts are verified. +""" + +import matplotlib + +matplotlib.use("Agg") +import matplotlib.pyplot as plt + +import numpy as np +import pytest +from unittest.mock import MagicMock, patch + +from ragone.simulation import RagoneSimulation +from ragone.solution import RagoneSolution +from ragone.plotting import RagonePlot + + +# --------------------------------------------------------------------------- +# Helpers +# --------------------------------------------------------------------------- + + +def _mock_pybamm_sol(time_final: float = 1.0, energy_final: float = 10.0) -> MagicMock: + """Return a MagicMock that behaves like a pybamm Solution.""" + sol = MagicMock() + + def _getitem(key): + m = MagicMock() + if key == "Time [h]": + m.entries = np.array([0.0, time_final]) + elif key == "Discharge energy [W.h]": + m.entries = np.array([0.0, energy_final]) + else: + m.entries = np.array([0.0, 1.0]) + return m + + sol.__getitem__.side_effect = _getitem + return sol + + +# --------------------------------------------------------------------------- +# Fixtures +# --------------------------------------------------------------------------- + + +@pytest.fixture +def aged_solutions(): + """Three RagoneSolutions simulating progressive capacity fade.""" + solutions = [] + for scale in [1.0, 0.85, 0.70]: + data = { + "Power [W]": np.array([1.0, 5.0, 10.0, 50.0]), + "Energy [W.h]": np.array([20.0, 18.0, 15.0, 8.0]) * scale, + "Time [h]": np.array([20.0, 3.6, 1.5, 0.16]) * scale, + } + solutions.append(RagoneSolution(data, "power")) + return solutions + + +@pytest.fixture +def current_watts_solution(): + """A current-mode solution that also carries watt keys (convert_to_watts).""" + data = { + "Current [A]": np.array([1.0, 2.0, 5.0, 10.0]), + "Capacity [A.h]": np.array([5.0, 4.8, 4.2, 3.5]), + "Time [h]": np.array([5.0, 2.4, 0.84, 0.35]), + "Power [W]": np.array([3.35, 6.72, 16.8, 32.0]), + "Energy [W.h]": np.array([16.75, 16.1, 14.1, 11.2]), + } + return RagoneSolution(data, "current") + + +# --------------------------------------------------------------------------- +# Group 1: RagoneSolution <-> RagonePlot +# --------------------------------------------------------------------------- + + +@pytest.mark.integration +class TestSolutionToPlot: + """Solution objects integrate correctly with RagonePlot.""" + + def test_power_solution_plot_returns_fig_and_ax(self, power_solution): + fig, ax = power_solution.plot() + assert isinstance(fig, plt.Figure) + assert isinstance(ax, plt.Axes) + + def test_current_solution_plot_returns_fig_and_ax(self, current_solution): + fig, ax = current_solution.plot() + assert isinstance(fig, plt.Figure) + assert isinstance(ax, plt.Axes) + + def test_plot_x_limits_contain_data_range(self, power_solution): + fig, ax = power_solution.plot() + xlim = ax.get_xlim() + assert xlim[0] <= power_solution.data["Power [W]"].min() + assert xlim[1] >= power_solution.data["Power [W]"].max() + + def test_plot_y_limits_contain_max_output(self, power_solution): + fig, ax = power_solution.plot() + ylim = ax.get_ylim() + assert ylim[1] >= power_solution.data["Energy [W.h]"].max() + + def test_linear_scale_plot_succeeds(self, power_solution): + fig, ax = power_solution.plot(scale="linear") + assert isinstance(fig, plt.Figure) + assert isinstance(ax, plt.Axes) + + def test_multiple_solutions_produce_multiple_lines(self, aged_solutions): + plot = RagonePlot(aged_solutions) + fig, ax = plot.plot() + assert isinstance(fig, plt.Figure) + assert len(ax.lines) >= len(aged_solutions) + + def test_multiple_solutions_with_labels_creates_legend(self, aged_solutions): + labels = ["Cycle 0", "Cycle 100", "Cycle 200"] + plot = RagonePlot(aged_solutions, labels=labels) + fig, ax = plot.plot() + legend = ax.get_legend() + assert legend is not None + legend_texts = [t.get_text() for t in legend.get_texts()] + assert legend_texts == labels + + def test_secondary_axes_created_with_volume(self, power_solution): + fig, ax = power_solution.plot(volume=0.01) + # In matplotlib 3.11+ secondary axes are child_axes, not fig.axes entries + assert len(ax.child_axes) >= 2 + + def test_secondary_axes_created_with_mass(self, power_solution): + fig, ax = power_solution.plot(mass=0.05) + assert len(ax.child_axes) >= 2 + + def test_data_limits_span_all_solutions(self, aged_solutions): + plot = RagonePlot(aged_solutions) + # min_input should match the minimum across all solutions + expected_min = min(sol.data["Power [W]"].min() for sol in aged_solutions) + expected_max = max(sol.data["Energy [W.h]"].max() for sol in aged_solutions) + assert plot.min_input == pytest.approx(expected_min) + assert plot.max_output == pytest.approx(expected_max) + + def test_mixed_mode_solutions_require_watt_keys( + self, power_solution, current_solution + ): + """Mixing power and current solutions without watt keys raises ValueError.""" + with pytest.raises(ValueError, match="convert_to_watts"): + RagonePlot([power_solution, current_solution]) + + def test_mixed_mode_solutions_work_with_watt_keys( + self, power_solution, current_watts_solution + ): + plot = RagonePlot([power_solution, current_watts_solution]) + fig, ax = plot.plot() + assert isinstance(fig, plt.Figure) + + +# --------------------------------------------------------------------------- +# Group 2: fit_log() <-> RagonePlot +# --------------------------------------------------------------------------- + + +@pytest.mark.integration +class TestFitAndPlot: + """fit_log() and RagonePlot(fit=True) work together correctly.""" + + def test_fit_log_then_plot_succeeds(self, power_solution): + power_solution.fit_log() + fig, ax = power_solution.plot() + assert isinstance(fig, plt.Figure) + + def test_metrics_survive_plotting(self, power_solution): + power_solution.fit_log() + metrics_before = dict(power_solution.metrics) + power_solution.plot() + assert power_solution.metrics == metrics_before + + def test_fit_true_auto_fits_unfitted_solution(self, power_solution): + assert power_solution._raw_metrics is None + plot = RagonePlot(power_solution, fit=True) + plot.plot() + # RagonePlot should have triggered fit_log() + assert power_solution._raw_metrics is not None + assert power_solution.metrics is not None + + def test_fit_true_uses_existing_metrics_when_already_fitted(self, power_solution): + power_solution.fit_log() + original_metrics = dict(power_solution.metrics) + plot = RagonePlot(power_solution, fit=True) + plot.plot() + assert power_solution.metrics == original_metrics + + def test_fit_true_adds_extra_line_for_fitted_curve(self, power_solution): + # Without fit + plot_no_fit = RagonePlot(power_solution, fit=False) + _, ax_no_fit = plot_no_fit.plot() + lines_no_fit = len(ax_no_fit.lines) + + # With fit + plot_fit = RagonePlot(power_solution, fit=True) + _, ax_fit = plot_fit.plot() + lines_fit = len(ax_fit.lines) + + assert lines_fit > lines_no_fit + + def test_fit_log_with_partial_nan_data_still_plots(self): + data = { + "Power [W]": np.array([1.0, 5.0, 10.0, 50.0]), + "Energy [W.h]": np.array([20.0, 18.0, np.nan, 8.0]), + "Time [h]": np.array([20.0, 3.6, np.nan, 0.16]), + } + solution = RagoneSolution(data, "power") + solution.fit_log() + fig, ax = solution.plot() + assert isinstance(fig, plt.Figure) + + def test_fit_metrics_have_required_keys(self, power_solution): + power_solution.fit_log() + assert "n" in power_solution.metrics + assert "Reference energy [W.h]" in power_solution.metrics + assert "Reference power [W]" in power_solution.metrics + + def test_fit_multiple_aged_solutions(self, aged_solutions): + for sol in aged_solutions: + sol.fit_log() + + plot = RagonePlot(aged_solutions, fit=True) + fig, ax = plot.plot() + assert isinstance(fig, plt.Figure) + # Each solution contributes a data line and a fit line + assert len(ax.lines) >= 2 * len(aged_solutions) + + +# --------------------------------------------------------------------------- +# Group 3: RagoneSimulation -> RagoneSolution -> RagonePlot +# --------------------------------------------------------------------------- + + +@pytest.mark.integration +class TestSimulationPipeline: + """Full pipeline: RagoneSimulation.solve() -> RagoneSolution -> RagonePlot.""" + + @pytest.fixture + def patched_sim_power(self, mock_model): + """RagoneSimulation in power mode with pybamm.Simulation mocked.""" + call_count = [0] + + def _solve_side_effect(**kwargs): + call_count[0] += 1 + # First call is the theoretical value; subsequent calls are the sweep + times = [10.0, 5.0, 2.0, 0.8] + idx = min(call_count[0] - 1, len(times) - 1) + return _mock_pybamm_sol(time_final=times[idx]) + + mock_pybamm_sim = MagicMock() + mock_pybamm_sim.solve.side_effect = _solve_side_effect + + sim = RagoneSimulation( + mock_model, + value_range=np.array([1.0, 5.0, 10.0]), + parameter_values={ + "Nominal cell capacity [A.h]": 5.0, + "Upper voltage cut-off [V]": 4.2, + "Lower voltage cut-off [V]": 2.5, + }, + ) + sim.step_fun = MagicMock(return_value=MagicMock()) + + with ( + patch("ragone.simulation.pybamm.Simulation", return_value=mock_pybamm_sim), + patch("ragone.simulation.pybamm.Experiment"), + ): + solution = sim.solve() + + return sim, solution + + @pytest.fixture + def patched_sim_current_watts(self, mock_model): + """RagoneSimulation in current+watts mode with pybamm.Simulation mocked.""" + call_count = [0] + + def _solve_side_effect(**kwargs): + call_count[0] += 1 + times = [10.0, 5.0, 2.0, 0.8] + idx = min(call_count[0] - 1, len(times) - 1) + return _mock_pybamm_sol( + time_final=times[idx], energy_final=times[idx] * 3.35 + ) + + mock_pybamm_sim = MagicMock() + mock_pybamm_sim.solve.side_effect = _solve_side_effect + + sim = RagoneSimulation( + mock_model, + value_range=np.array([1.0, 2.0, 5.0]), + mode="current", + convert_to_watts=True, + parameter_values={ + "Nominal cell capacity [A.h]": 5.0, + "Upper voltage cut-off [V]": 4.2, + "Lower voltage cut-off [V]": 2.5, + }, + ) + sim.step_fun = MagicMock(return_value=MagicMock()) + + with ( + patch("ragone.simulation.pybamm.Simulation", return_value=mock_pybamm_sim), + patch("ragone.simulation.pybamm.Experiment"), + ): + solution = sim.solve() + + return sim, solution + + def test_solve_returns_ragone_solution_instance(self, patched_sim_power): + _, solution = patched_sim_power + assert isinstance(solution, RagoneSolution) + + def test_solve_stores_solution_on_simulation(self, patched_sim_power): + sim, solution = patched_sim_power + assert sim.solution is solution + + def test_solution_mode_is_power(self, patched_sim_power): + _, solution = patched_sim_power + assert solution.mode == "power" + + def test_solution_data_has_required_keys(self, patched_sim_power): + _, solution = patched_sim_power + assert "Power [W]" in solution.data + assert "Energy [W.h]" in solution.data + assert "Time [h]" in solution.data + + def test_solution_inputs_match_value_range(self, patched_sim_power): + _, solution = patched_sim_power + assert np.array_equal(solution.data["Power [W]"], np.array([1.0, 5.0, 10.0])) + + def test_solution_outputs_are_input_times_time(self, patched_sim_power): + _, solution = patched_sim_power + expected = solution.data["Power [W]"] * solution.data["Time [h]"] + np.testing.assert_allclose(solution.data["Energy [W.h]"], expected) + + def test_solution_can_be_plotted(self, patched_sim_power): + _, solution = patched_sim_power + fig, ax = solution.plot() + assert isinstance(fig, plt.Figure) + + def test_full_pipeline_solve_fit_plot(self, patched_sim_power): + _, solution = patched_sim_power + solution.fit_log() + assert solution.metrics is not None + fig, ax = solution.plot() + assert isinstance(fig, plt.Figure) + + def test_current_watts_solution_has_watt_keys(self, patched_sim_current_watts): + _, solution = patched_sim_current_watts + assert "Power [W]" in solution.data + assert "Energy [W.h]" in solution.data + + def test_current_watts_solution_can_be_plotted(self, patched_sim_current_watts): + _, solution = patched_sim_current_watts + # current solution with watt keys can be plotted alongside a power solution + fig, ax = solution.plot() + assert isinstance(fig, plt.Figure) + + def test_solver_failure_produces_nan_that_survives_to_plot(self, mock_model): + """A NaN from a solver failure should not crash RagonePlot.""" + mock_pybamm_sim = MagicMock() + import pybamm + + call_count = [0] + + def _solve_side_effect(**kwargs): + call_count[0] += 1 + if call_count[0] == 1: + return _mock_pybamm_sol(time_final=10.0) + if call_count[0] == 2: + raise pybamm.SolverError("mock failure") + return _mock_pybamm_sol(time_final=2.0) + + mock_pybamm_sim.solve.side_effect = _solve_side_effect + + sim = RagoneSimulation( + mock_model, + value_range=np.array([1.0, 5.0, 10.0]), + parameter_values={ + "Nominal cell capacity [A.h]": 5.0, + "Upper voltage cut-off [V]": 4.2, + "Lower voltage cut-off [V]": 2.5, + }, + ) + sim.step_fun = MagicMock(return_value=MagicMock()) + + with ( + patch("ragone.simulation.pybamm.Simulation", return_value=mock_pybamm_sim), + patch("ragone.simulation.pybamm.Experiment"), + ): + solution = sim.solve() + + assert np.any(np.isnan(solution.data["Power [W]"])) + # Plot must not raise even with NaN entries + fig, ax = solution.plot() + assert isinstance(fig, plt.Figure) + + +# --------------------------------------------------------------------------- +# Group 4: config helpers <-> RagoneSimulation +# --------------------------------------------------------------------------- + + +@pytest.mark.integration +class TestConfigIntegration: + """Config helpers produce outputs that integrate with RagoneSimulation.""" + + def test_get_options_no_degradation_returns_empty_dict_and_empty_tag(self): + from ragone.config import get_options + + options, tag = get_options() + assert options == {} + assert tag == "" + + def test_get_options_sei_only(self): + from ragone.config import get_options + + options, tag = get_options(SEI=True) + assert "SEI" in options + assert "SEI porosity change" in options + assert tag == "_SEI" + + def test_get_options_plating_only(self): + from ragone.config import get_options + + options, tag = get_options(plating=True) + assert "lithium plating" in options + assert "lithium plating porosity change" in options + assert tag == "_plating" + + def test_get_options_lam_only(self): + from ragone.config import get_options + + options, tag = get_options(lam=True) + assert "particle mechanics" in options + assert "loss of active material" in options + assert tag == "_lam" + + def test_get_options_all_mechanisms_tag_order(self): + from ragone.config import get_options + + _, tag = get_options(SEI=True, plating=True, lam=True) + assert tag == "_SEI_plating_lam" + + def test_get_options_sei_lam_without_plating(self): + from ragone.config import get_options + + options, tag = get_options(SEI=True, lam=True) + assert "SEI" in options + assert "loss of active material" in options + assert "lithium plating" not in options + assert tag == "_SEI_lam" + + def test_get_options_returns_dict_usable_by_ragone_simulation(self, mock_model): + """Options dict from get_options() can be passed to RagoneSimulation.""" + from ragone.config import get_options + + options, _ = get_options() + # options is normally used for pybamm model construction, but the key + # thing is that RagoneSimulation.__init__ does not consume it directly. + # We verify the whole init path still works with realistic param values. + sim = RagoneSimulation( + mock_model, + value_range=np.array([1.0, 5.0]), + parameter_values={ + "Nominal cell capacity [A.h]": 5.0, + "Upper voltage cut-off [V]": 4.2, + "Lower voltage cut-off [V]": 2.5, + }, + ) + assert sim.mode == "power" + assert isinstance(options, dict) diff --git a/tests/unit/__init__.py b/tests/unit/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/unit/test_plotting.py b/tests/unit/test_plotting.py new file mode 100644 index 0000000..4d64e5a --- /dev/null +++ b/tests/unit/test_plotting.py @@ -0,0 +1,173 @@ +"""Unit tests for RagonePlot.""" + +import matplotlib.axes +import matplotlib.figure +import numpy as np +import pytest + +from ragone.solution import RagoneSolution +from ragone.plotting import RagonePlot + + +# --------------------------------------------------------------------------- +# Fixtures +# --------------------------------------------------------------------------- + + +@pytest.fixture +def power_plot(power_solution): + return RagonePlot(power_solution) + + +@pytest.fixture +def current_solution_with_watts(current_data): + """current solution that also carries Power/Energy keys (convert_to_watts).""" + data = dict(current_data) + data["Power [W]"] = np.array([3.7, 7.4, 18.5, 37.0]) + data["Energy [W.h]"] = np.array([18.5, 17.8, 15.6, 13.0]) + return RagoneSolution(data, "current") + + +# --------------------------------------------------------------------------- +# __init__ +# --------------------------------------------------------------------------- + + +class TestRagonePlotInit: + @pytest.mark.unit + def test_single_solution_wrapped_in_list(self, power_solution): + plot = RagonePlot(power_solution) + assert plot.solutions == [power_solution] + + @pytest.mark.unit + def test_list_of_solutions_stored_unchanged(self, power_solution): + plot = RagonePlot([power_solution]) + assert plot.solutions == [power_solution] + + @pytest.mark.unit + def test_mode_set_from_power_solution(self, power_solution): + assert RagonePlot(power_solution).mode == "power" + + @pytest.mark.unit + def test_mode_set_from_current_solution(self, current_solution): + assert RagonePlot(current_solution).mode == "current" + + @pytest.mark.unit + def test_input_output_labels_for_power(self, power_solution): + plot = RagonePlot(power_solution) + assert plot.input == "Power [W]" + assert plot.output == "Energy [W.h]" + + @pytest.mark.unit + def test_input_output_labels_for_current(self, current_solution): + plot = RagonePlot(current_solution) + assert plot.input == "Current [A]" + assert plot.output == "Capacity [A.h]" + + @pytest.mark.unit + def test_invalid_scale_raises_value_error(self, power_solution): + with pytest.raises(ValueError, match="scale must be either"): + RagonePlot(power_solution, scale="semilog") + + @pytest.mark.unit + def test_mixed_modes_without_watt_keys_raises( + self, power_solution, current_solution + ): + with pytest.raises(ValueError, match="same mode or have"): + RagonePlot([power_solution, current_solution]) + + @pytest.mark.unit + def test_mixed_modes_with_watt_keys_uses_power_mode( + self, power_solution, current_solution_with_watts + ): + plot = RagonePlot([power_solution, current_solution_with_watts]) + assert plot.mode == "power" + assert plot.input == "Power [W]" + + @pytest.mark.unit + def test_labels_stored(self, power_solution): + plot = RagonePlot(power_solution, labels=["test"]) + assert plot.labels == ["test"] + + +# --------------------------------------------------------------------------- +# _compute_data_limits +# --------------------------------------------------------------------------- + + +class TestRagonePlotDataLimits: + @pytest.mark.unit + def test_limits_from_single_solution(self, power_solution): + # power_data: Power [1,5,10,50], Energy [20,18,15,8] + plot = RagonePlot(power_solution) + assert plot.min_input == pytest.approx(1.0) + assert plot.max_input == pytest.approx(50.0) + assert plot.min_output == pytest.approx(8.0) + assert plot.max_output == pytest.approx(20.0) + + @pytest.mark.unit + def test_limits_span_all_solutions(self, power_solution, power_data): + wider_data = { + "Power [W]": np.array([0.5, 100.0]), + "Energy [W.h]": np.array([25.0, 5.0]), + "Time [h]": np.array([50.0, 0.05]), + } + wider_sol = RagoneSolution(wider_data, "power") + plot = RagonePlot([power_solution, wider_sol]) + assert plot.min_input == pytest.approx(0.5) + assert plot.max_input == pytest.approx(100.0) + assert plot.min_output == pytest.approx(5.0) + assert plot.max_output == pytest.approx(25.0) + + +# --------------------------------------------------------------------------- +# Helper methods +# --------------------------------------------------------------------------- + + +class TestRagonePlotHelpers: + @pytest.mark.unit + def test_get_ticks_range_one_decade(self, power_plot): + assert power_plot._get_ticks_range(1.0, 10.0) == [1, 2, 5, 10] + + @pytest.mark.unit + def test_get_ticks_range_two_decades(self, power_plot): + assert power_plot._get_ticks_range(1.0, 100.0) == [1, 2, 5, 10, 20, 50, 100] + + @pytest.mark.unit + def test_format_tick_labels_integers(self, power_plot): + assert power_plot._format_tick_labels([1, 2, 10]) == ["1", "2", "10"] + + @pytest.mark.unit + def test_format_tick_labels_mixed(self, power_plot): + # 1.0 → "1" (int-valued float), 0.5 and 2.5 → str of float + assert power_plot._format_tick_labels([0.5, 1.0, 2.5]) == ["0.5", "1", "2.5"] + + +# --------------------------------------------------------------------------- +# plot() +# --------------------------------------------------------------------------- + + +class TestRagonePlotPlot: + @pytest.mark.unit + def test_returns_figure_and_axes(self, power_plot): + fig, ax = power_plot.plot(show_plot=False) + assert isinstance(fig, matplotlib.figure.Figure) + assert isinstance(ax, matplotlib.axes.Axes) + + @pytest.mark.unit + def test_linear_scale_returns_figure(self, power_solution): + fig, ax = RagonePlot(power_solution, scale="linear").plot(show_plot=False) + assert isinstance(fig, matplotlib.figure.Figure) + + @pytest.mark.unit + def test_labels_produce_a_legend(self, power_solution): + fig, ax = RagonePlot(power_solution, labels=["Series A"]).plot(show_plot=False) + assert ax.get_legend() is not None + + @pytest.mark.unit + def test_no_labels_produces_no_legend(self, power_plot): + # Default (labels=None) → skip_legend=True → no legend drawn + _, ax = power_plot.plot(show_plot=False) + assert ax.get_legend() is None diff --git a/tests/unit/test_simulation.py b/tests/unit/test_simulation.py new file mode 100644 index 0000000..2ca86f7 --- /dev/null +++ b/tests/unit/test_simulation.py @@ -0,0 +1,267 @@ +"""Unit tests for RagoneSimulation. + +pybamm.Simulation and pybamm.Experiment are mocked so no actual solver runs +occur. Only the constructor (which calls pybamm.step.VoltageTermination) and +the public API surface are exercised here. +""" + +import numpy as np +import pybamm +import pytest +from unittest.mock import MagicMock, patch + +from ragone.simulation import RagoneSimulation +from ragone.solution import RagoneSolution + + +# --------------------------------------------------------------------------- +# Helpers +# --------------------------------------------------------------------------- + + +def _mock_pybamm_sol(time_final: float = 1.0, energy_final: float = 10.0) -> MagicMock: + """Return a MagicMock that behaves like a pybamm Solution for the keys + used by RagoneSimulation.solve().""" + sol = MagicMock() + + def _getitem(key): + m = MagicMock() + if key == "Time [h]": + m.entries = np.array([0.0, time_final]) + elif key == "Discharge energy [W.h]": + m.entries = np.array([0.0, energy_final]) + else: + m.entries = np.array([0.0, 1.0]) + return m + + sol.__getitem__.side_effect = _getitem + return sol + + +# --------------------------------------------------------------------------- +# __init__ tests +# --------------------------------------------------------------------------- + + +class TestRagoneSimulationInit: + """Tests for attribute initialisation — no pybamm solver calls.""" + + @pytest.mark.unit + def test_power_mode_sets_input_output(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0]) + assert sim.input == "Power [W]" + assert sim.output == "Energy [W.h]" + + @pytest.mark.unit + def test_power_mode_assigns_pybamm_step_fun(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0]) + assert sim.step_fun is pybamm.step.power + + @pytest.mark.unit + def test_power_mode_ref_value(self, mock_model): + # ref_value = capacity * (V_upper + V_lower) / 2 + # = 5.0 * (4.2 + 2.5) / 2 = 16.75 + sim = RagoneSimulation(mock_model, [1.0]) + assert sim.ref_value == pytest.approx(5.0 * (4.2 + 2.5) / 2) + + @pytest.mark.unit + def test_current_mode_sets_input_output(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0], mode="current") + assert sim.input == "Current [A]" + assert sim.output == "Capacity [A.h]" + + @pytest.mark.unit + def test_current_mode_assigns_pybamm_step_fun(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0], mode="current") + assert sim.step_fun is pybamm.step.current + + @pytest.mark.unit + def test_current_mode_ref_value_equals_nominal_capacity(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0], mode="current") + assert sim.ref_value == pytest.approx(5.0) + + @pytest.mark.unit + def test_invalid_mode_raises_value_error(self, mock_model): + with pytest.raises(ValueError, match="mode must be either"): + RagoneSimulation(mock_model, [1.0], mode="invalid") + + @pytest.mark.unit + def test_discharge_direction_sets_positive_sign(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0], direction="discharge") + assert sim.sign == 1 + + @pytest.mark.unit + def test_charge_direction_sets_negative_sign(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0], direction="charge") + assert sim.sign == -1 + + @pytest.mark.unit + def test_invalid_direction_raises_value_error(self, mock_model): + with pytest.raises(ValueError, match="Invalid `direction`"): + RagoneSimulation(mock_model, [1.0], direction="sideways") + + @pytest.mark.unit + def test_falls_back_to_model_parameter_values(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0]) + assert sim.parameter_values is mock_model.default_parameter_values + + @pytest.mark.unit + def test_explicit_parameter_values_override_model_defaults( + self, mock_model, param_values + ): + custom = dict(param_values) + sim = RagoneSimulation(mock_model, [1.0], parameter_values=custom) + assert sim.parameter_values is custom + assert sim.parameter_values is not mock_model.default_parameter_values + + @pytest.mark.unit + def test_falls_back_to_model_solver(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0]) + assert sim.solver is mock_model.default_solver + + @pytest.mark.unit + def test_explicit_solver_overrides_model_default(self, mock_model): + custom_solver = MagicMock() + sim = RagoneSimulation(mock_model, [1.0], solver=custom_solver) + assert sim.solver is custom_solver + + @pytest.mark.unit + def test_falls_back_to_model_var_pts(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0]) + assert sim.var_pts is mock_model.default_var_pts + + @pytest.mark.unit + def test_explicit_var_pts_overrides_model_default(self, mock_model): + custom_var_pts = {"x_n": 20} + sim = RagoneSimulation(mock_model, [1.0], var_pts=custom_var_pts) + assert sim.var_pts is custom_var_pts + + @pytest.mark.unit + def test_value_range_is_stored(self, mock_model): + value_range = [1.0, 2.0, 5.0] + sim = RagoneSimulation(mock_model, value_range) + assert sim.value_range is value_range + + @pytest.mark.unit + def test_convert_to_watts_defaults_to_false(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0]) + assert sim.convert_to_watts is False + + @pytest.mark.unit + def test_convert_to_watts_can_be_enabled(self, mock_model): + sim = RagoneSimulation(mock_model, [1.0], convert_to_watts=True) + assert sim.convert_to_watts is True + + +# --------------------------------------------------------------------------- +# solve() tests +# --------------------------------------------------------------------------- + + +class TestRagoneSimulationSolve: + """Tests for solve() with pybamm.Simulation and pybamm.Experiment mocked.""" + + @pytest.fixture + def sim(self, mock_model): + s = RagoneSimulation(mock_model, [5.0, 10.0]) + s.step_fun = MagicMock(return_value=MagicMock()) + return s + + @pytest.fixture + def sim_current_watts(self, mock_model): + s = RagoneSimulation(mock_model, [2.0], mode="current", convert_to_watts=True) + s.step_fun = MagicMock(return_value=MagicMock()) + return s + + @pytest.mark.unit + def test_returns_ragone_solution(self, sim): + mock_sol = _mock_pybamm_sol(time_final=1.0) + with ( + patch.object(sim, "_compute_theoretical_value", return_value=50.0), + patch("pybamm.Experiment"), + patch("pybamm.Simulation") as MockSim, + ): + MockSim.return_value.solve.return_value = mock_sol + result = sim.solve() + assert isinstance(result, RagoneSolution) + + @pytest.mark.unit + def test_stores_solution_on_self(self, sim): + mock_sol = _mock_pybamm_sol(time_final=1.0) + with ( + patch.object(sim, "_compute_theoretical_value", return_value=50.0), + patch("pybamm.Experiment"), + patch("pybamm.Simulation") as MockSim, + ): + MockSim.return_value.solve.return_value = mock_sol + result = sim.solve() + assert sim.solution is result + + @pytest.mark.unit + def test_solution_mode_matches_simulation_mode(self, sim): + mock_sol = _mock_pybamm_sol(time_final=1.0) + with ( + patch.object(sim, "_compute_theoretical_value", return_value=50.0), + patch("pybamm.Experiment"), + patch("pybamm.Simulation") as MockSim, + ): + MockSim.return_value.solve.return_value = mock_sol + result = sim.solve() + assert result.mode == "power" + + @pytest.mark.unit + def test_solver_error_produces_nan_entries(self, sim): + with ( + patch.object(sim, "_compute_theoretical_value", return_value=50.0), + patch("pybamm.Experiment"), + patch("pybamm.Simulation") as MockSim, + ): + MockSim.return_value.solve.side_effect = pybamm.SolverError("boom") + result = sim.solve() + assert np.all(np.isnan(result.data["Power [W]"])) + assert np.all(np.isnan(result.data["Energy [W.h]"])) + + @pytest.mark.unit + def test_stops_early_when_output_below_threshold(self, mock_model): + """solve() breaks out of the loop when output < 10 % of theoretical.""" + # value=5.0, time_final=0.001 → output=0.005 < 0.1*50.0=5.0 → break + sim = RagoneSimulation(mock_model, [5.0, 10.0, 20.0]) + sim.step_fun = MagicMock(return_value=MagicMock()) + mock_sol = _mock_pybamm_sol(time_final=0.001) + with ( + patch.object(sim, "_compute_theoretical_value", return_value=50.0), + patch("pybamm.Experiment"), + patch("pybamm.Simulation") as MockSim, + ): + MockSim.return_value.solve.return_value = mock_sol + sim.solve() + assert MockSim.return_value.solve.call_count == 1 + + @pytest.mark.unit + def test_solution_data_has_expected_keys_power_mode(self, sim): + mock_sol = _mock_pybamm_sol(time_final=1.0) + with ( + patch.object(sim, "_compute_theoretical_value", return_value=50.0), + patch("pybamm.Experiment"), + patch("pybamm.Simulation") as MockSim, + ): + MockSim.return_value.solve.return_value = mock_sol + result = sim.solve() + assert "Power [W]" in result.data + assert "Energy [W.h]" in result.data + assert "Time [h]" in result.data + + @pytest.mark.unit + def test_current_convert_to_watts_adds_watt_keys(self, sim_current_watts): + mock_sol = _mock_pybamm_sol(time_final=1.0, energy_final=5.0) + with ( + patch.object( + sim_current_watts, "_compute_theoretical_value", return_value=50.0 + ), + patch("pybamm.Experiment"), + patch("pybamm.Simulation") as MockSim, + ): + MockSim.return_value.solve.return_value = mock_sol + result = sim_current_watts.solve() + assert "Power [W]" in result.data + assert "Energy [W.h]" in result.data diff --git a/tests/unit/test_solution.py b/tests/unit/test_solution.py new file mode 100644 index 0000000..8cfee87 --- /dev/null +++ b/tests/unit/test_solution.py @@ -0,0 +1,173 @@ +"""Unit tests for RagoneSolution.""" + +import numpy as np +import pytest +from unittest.mock import MagicMock, patch + +from ragone.solution import RagoneSolution + + +# --------------------------------------------------------------------------- +# Synthetic data for fit_log +# --------------------------------------------------------------------------- +# Exact match to the gaussian_log model with E0=1, P0=1, n=1. +# Starting from the default p0=[1,1,1], curve_fit converges immediately. +_P_FIT = np.array([0.1, 0.3, 0.5, 0.7, 1.0]) +_LOG_E_FIT = (1.0 - _P_FIT) / np.log(10) # gaussian_log(log10(P), 1, 1, 1) +_E_FIT = 10**_LOG_E_FIT + + +# --------------------------------------------------------------------------- +# __init__ +# --------------------------------------------------------------------------- + + +class TestRagoneSolutionInit: + @pytest.mark.unit + def test_power_mode_sets_input_label(self, power_solution): + assert power_solution.input == "Power [W]" + + @pytest.mark.unit + def test_power_mode_sets_output_label(self, power_solution): + assert power_solution.output == "Energy [W.h]" + + @pytest.mark.unit + def test_current_mode_sets_input_label(self, current_solution): + assert current_solution.input == "Current [A]" + + @pytest.mark.unit + def test_current_mode_sets_output_label(self, current_solution): + assert current_solution.output == "Capacity [A.h]" + + @pytest.mark.unit + def test_data_is_stored(self, power_data, power_solution): + assert power_solution.data is power_data + + @pytest.mark.unit + def test_mode_is_stored(self, power_solution): + assert power_solution.mode == "power" + + @pytest.mark.unit + def test_raw_metrics_initialised_to_none(self, power_solution): + assert power_solution._raw_metrics is None + + @pytest.mark.unit + def test_metrics_initialised_to_none(self, power_solution): + assert power_solution._metrics is None + + +# --------------------------------------------------------------------------- +# Private math functions +# --------------------------------------------------------------------------- + + +class TestRagoneSolutionMathFunctions: + @pytest.mark.unit + def test_gaussian_log_known_value(self, power_solution): + # x=0, E0=2, P0=1, n=1 → (2 - (10^0 / 1)^1) / ln(10) = 1/ln(10) + result = power_solution._gaussian_log(0.0, 2.0, 1.0, 1.0) + assert result == pytest.approx(1.0 / np.log(10)) + + @pytest.mark.unit + def test_gaussian_known_value(self, power_solution): + # x=2, E0=10, P0=2, n=1 → 10 * exp(-((2/2)^1)) = 10/e + result = power_solution._gaussian(2.0, 10.0, 2.0, 1.0) + assert result == pytest.approx(10.0 / np.e) + + @pytest.mark.unit + def test_gaussian_loglog_identical_to_gaussian_log(self, power_solution): + x = np.array([0.0, 0.5, 1.0]) + args = (2.0, 1.5, 2.0) + np.testing.assert_allclose( + power_solution._gaussian_loglog(x, *args), + power_solution._gaussian_log(x, *args), + ) + + @pytest.mark.unit + def test_gaussian_linear_identical_to_gaussian(self, power_solution): + x = np.array([1.0, 2.0, 5.0]) + args = (10.0, 3.0, 1.5) + np.testing.assert_allclose( + power_solution._gaussian_linear(x, *args), + power_solution._gaussian(x, *args), + ) + + +# --------------------------------------------------------------------------- +# fit_log +# --------------------------------------------------------------------------- + + +class TestRagoneSolutionFitLog: + @pytest.fixture + def fittable_solution(self): + data = { + "Power [W]": _P_FIT, + "Energy [W.h]": _E_FIT, + "Time [h]": _E_FIT / _P_FIT, + } + return RagoneSolution(data, "power") + + @pytest.mark.unit + def test_returns_array_of_three_params(self, fittable_solution): + popt = fittable_solution.fit_log() + assert len(popt) == 3 + + @pytest.mark.unit + def test_sets_raw_metrics(self, fittable_solution): + popt = fittable_solution.fit_log() + np.testing.assert_array_equal(fittable_solution._raw_metrics, popt) + + @pytest.mark.unit + def test_metrics_contains_n_key(self, fittable_solution): + fittable_solution.fit_log() + assert "n" in fittable_solution.metrics + + @pytest.mark.unit + def test_metrics_contains_energy_reference_key(self, fittable_solution): + fittable_solution.fit_log() + keys = list(fittable_solution.metrics) + assert any("energy" in k.lower() for k in keys) + + @pytest.mark.unit + def test_metrics_contains_power_reference_key(self, fittable_solution): + fittable_solution.fit_log() + keys = list(fittable_solution.metrics) + assert any("power" in k.lower() for k in keys) + + @pytest.mark.unit + def test_metrics_n_matches_popt(self, fittable_solution): + popt = fittable_solution.fit_log() + assert fittable_solution.metrics["n"] == pytest.approx(popt[2]) + + @pytest.mark.unit + def test_recovers_known_parameters(self, fittable_solution): + # Data was generated with E0=1, P0=1, n=1 — expect recovery + popt = fittable_solution.fit_log() + assert popt[0] == pytest.approx(1.0, rel=1e-3) + assert popt[1] == pytest.approx(1.0, rel=1e-3) + assert popt[2] == pytest.approx(1.0, rel=1e-3) + + +# --------------------------------------------------------------------------- +# plot() delegation +# --------------------------------------------------------------------------- + + +class TestRagoneSolutionPlot: + @pytest.mark.unit + def test_plot_delegates_to_ragone_plot(self, power_solution): + mock_fig, mock_ax = MagicMock(), MagicMock() + with patch("ragone.plotting.RagonePlot") as MockPlot: + MockPlot.return_value.plot.return_value = (mock_fig, mock_ax) + result = power_solution.plot() + assert result == (mock_fig, mock_ax) + + @pytest.mark.unit + def test_plot_passes_kwargs_to_ragone_plot(self, power_solution): + with patch("ragone.plotting.RagonePlot") as MockPlot: + MockPlot.return_value.plot.return_value = (MagicMock(), MagicMock()) + power_solution.plot(labels=["A"], volume=0.1, mass=0.2, scale="linear") + MockPlot.assert_called_once_with( + power_solution, labels=["A"], volume=0.1, mass=0.2, scale="linear" + )