diff --git a/.github/workflows/test-library.yml b/.github/workflows/test-library.yml index 2132bdaf88..755763e2ee 100644 --- a/.github/workflows/test-library.yml +++ b/.github/workflows/test-library.yml @@ -40,7 +40,7 @@ jobs: # in order to verify that the package is correctly installed - name: Run tests timeout-minutes: 10 - run: uv run python -m pytest -m "not arch" --splits 5 --splitting-algorithm least_duration --group=${{ matrix.group }} + run: uv run python -m pytest -m "not arch and not neqsim_compat" --splits 5 --splitting-algorithm least_duration --group=${{ matrix.group }} - name: Build artifacts run: uv build diff --git a/.github/workflows/test-neqsim-compatibility.yml b/.github/workflows/test-neqsim-compatibility.yml new file mode 100644 index 0000000000..6dfa4e70ed --- /dev/null +++ b/.github/workflows/test-neqsim-compatibility.yml @@ -0,0 +1,100 @@ +name: NeqSim Compatibility Suite + +# The NeqSim compatibility suite pins the behaviour of the vendored +# NeqSim jar (src/ecalc_neqsim_wrapper/lib/NeqSim.jar) over the +# operating envelope ecalc exercises. It is deselected from the default +# test run (see pyproject.toml `addopts`) and is intended to run only +# when the jar, the wrapper, or the suite itself changes. + +on: + pull_request: + paths: + - 'src/ecalc_neqsim_wrapper/lib/NeqSim.jar' + - 'src/ecalc_neqsim_wrapper/lib/neqsim_version_info.md' + - 'src/ecalc_neqsim_wrapper/**.py' + - 'tests/ecalc_neqsim_wrapper/compatibility/**' + - '.github/workflows/test-neqsim-compatibility.yml' + workflow_dispatch: + +permissions: { } + +jobs: + enforce-version-note-update: + name: Enforce neqsim_version_info.md update when the jar changes + if: github.event_name == 'pull_request' + permissions: + contents: read + runs-on: ubuntu-24.04 + steps: + - name: Checkout code + uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2 + with: + persist-credentials: false + fetch-depth: 0 + + - name: Refuse jar bump without version-note update + env: + BASE_REF: ${{ github.base_ref }} + run: | + set -euo pipefail + base="origin/$BASE_REF" + changed=$(git diff --name-only "$base"...HEAD) + echo "Changed files:" + echo "$changed" + if echo "$changed" | grep -qx 'src/ecalc_neqsim_wrapper/lib/NeqSim.jar'; then + if ! echo "$changed" | grep -qx 'src/ecalc_neqsim_wrapper/lib/neqsim_version_info.md'; then + echo "::error::NeqSim.jar changed but neqsim_version_info.md was not updated." + exit 1 + fi + fi + + test-neqsim-compatibility: + name: Run NeqSim compatibility suite + permissions: + contents: read + runs-on: ubuntu-24.04 + strategy: + fail-fast: false + matrix: + python-version: ["3.12", "3.14"] + steps: + - name: Checkout code + uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2 + with: + persist-credentials: false + + - name: Install uv + uses: astral-sh/setup-uv@08807647e7069bb48b6ef5acd8ec9567f424441b # v8.1.0 + with: + enable-cache: true + python-version: ${{ matrix.python-version }} + + - name: Set up Python + run: uv python install + + - name: Install the project + run: uv sync --locked --all-extras --dev + + - name: Report NeqSim jar fingerprint + run: | + ls -l src/ecalc_neqsim_wrapper/lib/NeqSim.jar + sha256sum src/ecalc_neqsim_wrapper/lib/NeqSim.jar + echo '--- neqsim_version_info.md ---' + cat src/ecalc_neqsim_wrapper/lib/neqsim_version_info.md || true + + - name: Run NeqSim compatibility suite + timeout-minutes: 60 + run: | + uv run python -m pytest \ + -m neqsim_compat \ + tests/ecalc_neqsim_wrapper/compatibility/ \ + --junitxml=neqsim-compatibility.xml \ + -v + + - name: Upload JUnit results + if: always() + uses: actions/upload-artifact@ea165f8d65b6e75b540449e92b4886f43607fa02 # v4.6.2 + with: + name: neqsim-compatibility-${{ matrix.python-version }} + path: neqsim-compatibility.xml + if-no-files-found: ignore diff --git a/pyproject.toml b/pyproject.toml index ee7fe241b2..c16978a1c3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -98,7 +98,7 @@ build-backend = "hatchling.build" [tool.pytest.ini_options] testpaths = ["tests"] pythonpath = ["."] # add this to avoid import errors during test collection -addopts = "--import-mode=importlib" +addopts = ["--import-mode=importlib", "-m", "not neqsim_compat"] filterwarnings = [ "error::DeprecationWarning", # Treat all DeprecationWarnings as errors and ignore explicitly below if needed "ignore:Avoid using the dto.*:DeprecationWarning", # Ignore internal deprecation warnings @@ -112,7 +112,8 @@ markers = [ "inlinesnapshot: inline snapshot tests, often used to test error messages", "dockersnapshot: tests that need x86 architecture for snapshot creation, so we make them in a container", "x86: tests that need x86 to pass", - "arch: architecture tests." + "arch: architecture tests.", + "neqsim_compat: NeqSim compatibility suite — pins jar behaviour over the operating envelope ecalc exercises. Run when bumping the NeqSim jar; deselected by default." ] [tool.basedpyright] diff --git a/src/ecalc_neqsim_wrapper/lib/NeqSim.jar b/src/ecalc_neqsim_wrapper/lib/NeqSim.jar index f9dce7c1eb..e0c6fa578e 100644 Binary files a/src/ecalc_neqsim_wrapper/lib/NeqSim.jar and b/src/ecalc_neqsim_wrapper/lib/NeqSim.jar differ diff --git a/src/ecalc_neqsim_wrapper/lib/neqsim_version_info.md b/src/ecalc_neqsim_wrapper/lib/neqsim_version_info.md index dfe3a1286c..0b8fe97766 100644 --- a/src/ecalc_neqsim_wrapper/lib/neqsim_version_info.md +++ b/src/ecalc_neqsim_wrapper/lib/neqsim_version_info.md @@ -1,4 +1,4 @@ -Current neqsim.jar from latest release of NeqSim (v3.13.0 - https://github.com/equinor/neqsim/releases/tag/v3.13.0) +Current neqsim.jar from latest release of NeqSim (v3.17.0 - https://github.com/equinor/neqsim/releases/tag/v3.17.0) NeqSim is currently not considered to be thread-safe. That means that two threads working towards the same gateway, interchangely changing a fluid setting will interfere with each other. @@ -9,22 +9,6 @@ Compile steps: - git clone https://github.com/equinor/neqsim - git checkout - modify pom.xml with updated versions (if necessary) -- Compile by running `mvn -B package --file pom.xml` (See `.github/workflows/build.yml in [equinor/neqsim](https://github.com/equinor/neqsim)) +- Compile by running `mvn -B package --file pom.xml` (See `.github/workflows/build.yml` in [equinor/neqsim](https://github.com/equinor/neqsim)) -Environment info: - -``` -$ mvn --version -Apache Maven 3.6.3 -Maven home: /usr/share/maven -Java version: 1.8.0_292, vendor: Private Build, runtime: /usr/lib/jvm/java-8-openjdk-amd64/jre -Default locale: en_US, platform encoding: UTF-8 -OS name: "linux", version: "5.10.0-1052-oem", arch: "amd64", family: "unix" -``` - -``` -$ java -version -openjdk version "1.8.0_292" -OpenJDK Runtime Environment (build 1.8.0_292-8u292-b10-0ubuntu1~20.04-b10) -OpenJDK 64-Bit Server VM (build 25.292-b10, mixed mode) -``` +The jar targets Java 8 (Build-Jdk-Spec: 21). diff --git a/tests/ecalc_neqsim_wrapper/compatibility/README.md b/tests/ecalc_neqsim_wrapper/compatibility/README.md new file mode 100644 index 0000000000..dcc90c077c --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/README.md @@ -0,0 +1,175 @@ +# NeqSim compatibility suite + +NeqSim is a third-party Java library we ship as a jar file. That +arrangement is uncomfortable for several reasons. A new jar can shift the +value of a flash without anyone in the ecalc team being told. When a +NeqSim release regresses — i.e. starts returning different numbers than +it used to for inputs that previously worked — it usually does so +silently. The values look finite and reasonable, but they propagate +through compressor and pressure logic until something crashes far from +the root cause. And we query NeqSim in regions no one hand-checks: up +to 2000 bara at 450 K during max-speed probes, on whatever composition +the user feeds in. The existing application tests do not pin NeqSim's +outputs, so today the only signal that a jar bump broke something is +often an unrelated-looking failure several layers downstream. We would +like to stop being surprised this way. + +A compatibility suite should give us three guarantees, in priority order. +A jar bump that changes any output we read should produce a failing test, +named after the (composition, P, T, EoS) state where it changed — not a +slow regression in some integration metric. A wrapper change that breaks +an operation we depend on (flashes, phase extraction, mixing, EoS +differentiation) should fail in the same checkout, not in the next ecalc +run. And an operating point ecalc can plausibly query, where NeqSim +returns garbage, should fail here before that garbage reaches the +compressor solver. + +Equally important is what this suite is *not*. It is not an ecalc test +suite — bugs in solver logic, validation, units, caches, or process +units belong in the existing tests. It is not a NeqSim correctness suite +— we are detecting *change*, not certifying *physics*. And it is not run +on every PR; it is deselected by default and runs only when the jar, the +wrapper, or the suite itself changes, or when an engineer asks for it. + +Structurally we want three layers, each answering a single question and +all reading from one source of truth for the operating envelope (pressure +range, temperature range, EoS models, compositions). The first layer asks +whether NeqSim returned a sensible number at all — finite, in physical +bounds, no stale defaults in the output — across the full envelope. The +second asks whether NeqSim plays by the rules under the operations we +depend on, with targeted tests that pin each operation's invariants rather +than its exact numerical output. The third asks whether any number we read +has drifted: a snapshot of every property ecalc reads at every state in +the envelope, generated against a known-good jar and reviewed on every +bump. + +A failure must name the failing state in a form the engineer can paste +into a notebook to reproduce, and must make clear which layer caught it — +garbage value, broken invariant, or drifted number — without anyone +needing to read test source. + +We accept upfront that this design will not catch ecalc-side bugs, bugs +at operating points outside the envelope, drift smaller than the snapshot +tolerance, or regressions in NeqSim operations the wrapper does not +exercise. Those trade-offs are deliberate. The suite is doing its job if +every jar bump PR ends in either a clean run, an explicitly accepted +snapshot diff, or a rejection of the bump — and if we stop finding NeqSim +regressions by way of downstream `NaN` crashes. + +The GitHub Actions workflow `test-neqsim-compatibility.yml` gates on jar, +wrapper, suite, and workflow path changes. + +## Operating envelope + +`envelope.py` is the single source of truth. Every state-generating +helper in this directory reads it from there: + +| Dimension | Range | +| ------------- | ---------------------------------------------------------- | +| Pressure | 1 – 2000 bara (`MAX_FIRST_GUESS_BAR` cap on max-speed probes) | +| Temperature | 250 – 460 K (per-stage PH-flash outlet at off-design) | +| EoS | SRK, PR, GERG_SRK, GERG_PR | +| Operations | TP-flash, PH-flash, remove_liquid, mixing, property extraction | + +Three named sub-grids cover three regimes ecalc realistically hits: + +- `nominal_grid()` — 1–200 bara × 250–380 K (compressor suction to mid-discharge). +- `high_pressure_grid()` — 300–400 bara × 300–360 K (e.g. Sverdrup gas injection). +- `max_speed_probe_grid()` — 500–2000 bara × 400–450 K (dense-supercritical regime hit during max-speed probes). + +When ecalc's envelope changes, update `envelope.py`. Everything +downstream re-derives. + +## How it's organised + +Three groups, each answering a different question: + +1. **`sanity/` — does NeqSim return numbers that look real?** + Point-wise sanity checks (no NaN, no default kappa, values in + physical ranges) plus trajectory continuity (density monotonic in + P on single-phase segments, enthalpy monotonic in T at fixed P). + Also the external-reference checks for selected (composition, P, + T, EoS) states with published values, and the structural guard + that no test parametrises a wet composition below its temperature + floor. + +2. **`behaviour/` — does NeqSim follow the rules our pipeline code + assumes?** Self-consistency invariants for the operations ecalc + composes in production: state identities (round-trip, idempotency, + getter/setter consistency), phase operations (gas-phase extraction + matches a clean PT flash of the gas-phase composition), flash + operations (PH-flash returns the requested enthalpy, an enthalpy + increase raises temperature, a five-stage chain stays well-defined), + mixing (mass and molar balance), EoS differentiation (SRK vs PR + produce measurably different densities), and the wrapper's own + degenerate-state validators. + +3. **`regression/` — do the numbers match the previous jar?** A pinned + reference snapshot (`reference_snapshot.json`) holds every property + for every cell in the regression spec at strict 1e-9 relative + tolerance. Any drift fails the test; the fix is either to revert + the bump or to deliberately regenerate the snapshot with a brief + justification of the accepted drift. + +## Design constraints + +These are baked into the state generators. The structural guard +`sanity/test_temperature_floors.py` will fail at collection time if a +new test or pin violates them. + +- **No wet composition is flashed below ~273 K.** NeqSim does not + model the solid water phase. Below water's freezing point a flash + on a water-bearing composition can return NaN / default kappa / + non-physical Z, flip phase splits between EoS models, or in some + jar versions tear down the JVM gateway. The suite therefore + declines to test wet compositions below a conservative floor of + **280 K**. The floor lives in + `compositions.MIN_TEMPERATURE_KELVIN_PER_COMPOSITION` and is + populated automatically for any composition with `water > 0`. + Every state generator consults `is_state_supported(name, T)`. To + probe the cold/high-P region for a heavy composition that is + normally used wet, add a dry sister composition (see + `c3_rich_wellstream_dry`). + +- **`sanity/` and `behaviour/` use lenient predicates; `regression/` + is strict.** The sanity and behaviour groups catch categorical + breakage (NaN, default, non-physical, broken algebraic identities). + Strict numerical pinning lives only in the regression snapshot. + +## Running it + +```bash +# Full suite, locally. Targeting the directory auto-enables the +# `neqsim_compat` marker; you don't need `-m neqsim_compat`. +uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ + +# Just the sanity group. +uv run pytest tests/ecalc_neqsim_wrapper/compatibility/sanity/ + +# Regenerate the regression snapshot against the currently vendored jar. +uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot +``` + +The full suite takes around 20 minutes. JVM startup dominates the +first few seconds; the rest is NeqSim flash calls. + +## How to react to a failure + +1. **Sanity failure** — NeqSim is returning garbage at a state ecalc + exercises. Either the jar regressed in that region, or the suite + has hit a documented constraint that should be expressed in the + floor registry. Look at the failing state first; if it's a + wet composition below 273 K, the fix is in `compositions.py`, + not in NeqSim. + +2. **Behaviour failure** — NeqSim is returning numbers that violate + an algebraic identity ecalc relies on (e.g. PH-flash output + enthalpy doesn't match the input target). This is a real + regression and blocks the bump. + +3. **Regression failure** — A number drifted outside the strict + tolerance. Investigate before regenerating. If the drift is an + improvement (e.g. bug fix in a NeqSim correlation), regenerate + the snapshot and commit it alongside the jar bump with a brief + justification. If the drift is a quiet correctness loss, block + the bump. diff --git a/tests/ecalc_neqsim_wrapper/compatibility/__init__.py b/tests/ecalc_neqsim_wrapper/compatibility/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/__init__.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_eos_differentiation.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_eos_differentiation.py new file mode 100644 index 0000000000..5256246c0d --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_eos_differentiation.py @@ -0,0 +1,94 @@ +"""EoS routing checks: SRK/PR differ, GERG setters refresh properties.""" + +from __future__ import annotations + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid +from libecalc.process.fluid_stream.fluid_model import EoSModel + +from ..compositions import COMPOSITIONS + +_GAS_DOMINANT_COMPOSITIONS = ( + "pure_methane", + "lean_natural_gas", + "typical_export_gas", + "rich_associated_gas", + "co2_heavy_injection", + "n2_heavy", +) + + +@pytest.mark.parametrize("composition_name", _GAS_DOMINANT_COMPOSITIONS) +def test_srk_and_pr_produce_measurably_different_densities(composition_name): + """SRK and PR are different cubic equations of state. At moderate + pressure they must produce measurably different (but close) + densities. Bit-identical output would mean the EoS selector is + wired wrong.""" + pressure_bara = 100.0 + temperature_kelvin = 320.0 + srk = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=EoSModel.SRK, + ) + pr = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=EoSModel.PR, + ) + density_diff = abs(srk.density - pr.density) / srk.density + assert density_diff > 1.0e-4, ( + f"SRK and PR densities are suspiciously close for {composition_name}: " + f"srk={srk.density!r} pr={pr.density!r} rel_diff={density_diff:.2e}" + ) + assert density_diff < 0.10, ( + f"SRK and PR densities differ by more than 10 % for {composition_name}: " + f"srk={srk.density!r} pr={pr.density!r} rel_diff={density_diff:.2%}" + ) + kappa_diff = abs(srk.kappa - pr.kappa) / srk.kappa + assert kappa_diff > 1.0e-4, ( + f"SRK and PR kappa are suspiciously close for {composition_name}: " + f"srk={srk.kappa!r} pr={pr.kappa!r} rel_diff={kappa_diff:.2e}" + ) + z_diff = abs(srk.z - pr.z) / srk.z + assert z_diff > 1.0e-4, ( + f"SRK and PR Z are suspiciously close for {composition_name}: srk={srk.z!r} pr={pr.z!r} rel_diff={z_diff:.2e}" + ) + + +@pytest.mark.parametrize("eos_model", (EoSModel.GERG_SRK, EoSModel.GERG_PR)) +@pytest.mark.parametrize("composition_name", _GAS_DOMINANT_COMPOSITIONS) +def test_gerg_properties_refresh_after_setting_new_state(composition_name, eos_model): + """Under the GERG code path, properties cached at construction time + must reflect the new state after a TP setter — not the original + construction state.""" + state_a_p, state_a_t = 20.0, 310.0 + state_b_p, state_b_t = 80.0, 350.0 + + direct_state_b = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=state_b_p, + temperature_kelvin=state_b_t, + eos_model=eos_model, + ) + via_setter = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=state_a_p, + temperature_kelvin=state_a_t, + eos_model=eos_model, + ).set_new_pressure_and_temperature(state_b_p, state_b_t) + + for prop in ("density", "z", "kappa", "enthalpy_joule_per_kg"): + direct_value = getattr(direct_state_b, prop) + setter_value = getattr(via_setter, prop) + denom = max(abs(direct_value), 1.0) + relative_error = abs(direct_value - setter_value) / denom + assert relative_error < 1.0e-6, ( + f"{eos_model.name} cache appears stale: {prop} via setter " + f"({setter_value!r}) does not match direct construction " + f"at the same state ({direct_value!r}) for {composition_name}; " + f"rel_err={relative_error:.2e}" + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_flash_operations.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_flash_operations.py new file mode 100644 index 0000000000..f6f928dd2e --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_flash_operations.py @@ -0,0 +1,185 @@ +"""PH/TP flash behaviour checks used by compressor workflows.""" + +from __future__ import annotations + +import math + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid + +from ..compositions import COMPOSITIONS, is_state_supported +from ..envelope import EOS_MODELS + +_GAS_DOMINANT_COMPOSITIONS = ( + "pure_methane", + "lean_natural_gas", + "typical_export_gas", + "rich_associated_gas", + "co2_heavy_injection", + "n2_heavy", +) + + +def _assert_clean_state(fluid: NeqsimFluid, context: str) -> None: + for prop in ("density", "z", "kappa", "enthalpy_joule_per_kg", "vapor_fraction_molar"): + value = getattr(fluid, prop) + assert math.isfinite(value), f"non-finite {prop} {context}: {value!r}" + assert fluid.density > 0.0, f"non-positive density {context}: {fluid.density!r}" + assert abs(fluid.kappa - 1.0) > 1.0e-6, f"default kappa {context}: {fluid.kappa!r}" + + +@pytest.mark.parametrize("composition_name", _GAS_DOMINANT_COMPOSITIONS) +def test_ph_flash_produces_fluid_with_requested_enthalpy(composition_name): + """set_new_pressure_and_enthalpy(P, h) returns a fluid whose + enthalpy matches h. This is the load-bearing invariant for the + compressor head -> outlet temperature derivation in ecalc.""" + composition = COMPOSITIONS[composition_name] + inlet = NeqsimFluid.create_thermo_system(composition=composition, pressure_bara=20.0, temperature_kelvin=313.0) + # Realistic single-stage compressor head. + target_enthalpy = inlet.enthalpy_joule_per_kg + 80_000.0 + result = inlet.set_new_pressure_and_enthalpy(new_pressure=60.0, new_enthalpy_joule_per_kg=target_enthalpy) + + achieved = result.enthalpy_joule_per_kg + error = abs(achieved - target_enthalpy) + # PH flash is iterative; allow a small solver residual. + assert error < 1.0e1, ( + f"PH flash did not converge to requested enthalpy on {composition_name}: " + f"target={target_enthalpy!r} J/kg achieved={achieved!r} J/kg error={error:.2e} J/kg" + ) + + +@pytest.mark.parametrize("composition_name", _GAS_DOMINANT_COMPOSITIONS) +def test_ph_flash_enthalpy_increase_raises_temperature(composition_name): + """Adding enthalpy at fixed pressure must raise temperature; removing + it must lower temperature. Catches sign errors in PH wiring.""" + composition = COMPOSITIONS[composition_name] + inlet = NeqsimFluid.create_thermo_system(composition=composition, pressure_bara=50.0, temperature_kelvin=320.0) + base_enthalpy = inlet.enthalpy_joule_per_kg + base_temperature = inlet.temperature_kelvin + + hotter = inlet.set_new_pressure_and_enthalpy(new_pressure=50.0, new_enthalpy_joule_per_kg=base_enthalpy + 50_000.0) + cooler = inlet.set_new_pressure_and_enthalpy(new_pressure=50.0, new_enthalpy_joule_per_kg=base_enthalpy - 50_000.0) + + assert hotter.temperature_kelvin > base_temperature + 5.0, ( + f"adding 50 kJ/kg of enthalpy did not raise T meaningfully on {composition_name}: " + f"base={base_temperature!r} K hotter={hotter.temperature_kelvin!r} K" + ) + assert cooler.temperature_kelvin < base_temperature - 5.0, ( + f"removing 50 kJ/kg of enthalpy did not lower T meaningfully on {composition_name}: " + f"base={base_temperature!r} K cooler={cooler.temperature_kelvin!r} K" + ) + + +@pytest.mark.parametrize("composition_name", _GAS_DOMINANT_COMPOSITIONS) +def test_tp_flash_and_ph_flash_are_consistent(composition_name): + """A TP flash followed by a PH flash targeting the same enthalpy must + recover the original temperature. This cross-checks that the two flash + paths agree on the thermodynamic state.""" + composition = COMPOSITIONS[composition_name] + inlet = NeqsimFluid.create_thermo_system(composition=composition, pressure_bara=50.0, temperature_kelvin=320.0) + recovered = inlet.set_new_pressure_and_enthalpy( + new_pressure=50.0, + new_enthalpy_joule_per_kg=inlet.enthalpy_joule_per_kg, + ) + error = abs(recovered.temperature_kelvin - inlet.temperature_kelvin) + assert error < 0.5, ( + f"TP→PH round-trip temperature error on {composition_name}: " + f"original={inlet.temperature_kelvin!r} K recovered={recovered.temperature_kelvin!r} K" + ) + + +# Five intercooled stages, matching segmented compressor pipelines. +_COMPRESSION_PRESSURES_BARA = (5.0, 15.0, 40.0, 90.0, 200.0) +_INTERSTAGE_TEMPERATURE_KELVIN = 313.0 + + +@pytest.mark.parametrize("composition_name", _GAS_DOMINANT_COMPOSITIONS) +def test_sequential_compression_chain_keeps_properties_well_defined(composition_name): + """A five-stage interstage-cooled compression must produce a clean + pipeline: every intermediate fluid has finite, non-default + properties; density rises monotonically with pressure.""" + composition = COMPOSITIONS[composition_name] + fluid = NeqsimFluid.create_thermo_system( + composition=composition, + pressure_bara=_COMPRESSION_PRESSURES_BARA[0], + temperature_kelvin=_INTERSTAGE_TEMPERATURE_KELVIN, + ) + densities = [fluid.density] + for pressure in _COMPRESSION_PRESSURES_BARA[1:]: + fluid = fluid.set_new_pressure_and_temperature(pressure, _INTERSTAGE_TEMPERATURE_KELVIN) + for prop in ("density", "z", "kappa", "enthalpy_joule_per_kg"): + value = getattr(fluid, prop) + assert math.isfinite(value), f"non-finite {prop} after compression to {pressure} bara on {composition_name}" + assert abs(fluid.kappa - 1.0) > 1.0e-6, ( + f"default kappa at {pressure} bara on {composition_name}: {fluid.kappa!r}" + ) + densities.append(fluid.density) + + for previous, current, pressure in zip(densities, densities[1:], _COMPRESSION_PRESSURES_BARA[1:]): + assert current > previous, ( + f"density not monotonic in pressure during compression chain on " + f"{composition_name}: at P={pressure} bara density={current!r} <= " + f"previous stage density={previous!r}" + ) + + +_PH_PROBE_CASES = [ + pytest.param( + composition_name, + pressure_bara, + temperature_kelvin, + eos_model, + 30_000.0, + id=f"{composition_name}-P{pressure_bara:g}bara-T{temperature_kelvin:g}K-{eos_model.name}-near-envelope", + ) + for composition_name, pressure_bara, temperature_kelvin in ( + ("c3_rich_wellstream_dry", 90.0, 305.0), + ("rich_associated_gas", 70.0, 290.0), + ("typical_export_gas", 80.0, 280.0), + ("co2_heavy_injection", 60.0, 290.0), + ("lean_natural_gas", 50.0, 270.0), + ) + for eos_model in EOS_MODELS +] + [ + pytest.param( + composition_name, + pressure_bara, + temperature_kelvin, + eos_model, + 50_000.0, + id=f"{composition_name}-P{pressure_bara:g}bara-T{temperature_kelvin:g}K-{eos_model.name}-max-speed-probe", + ) + for composition_name in COMPOSITIONS + for pressure_bara, temperature_kelvin in [(500.0, 400.0), (500.0, 450.0), (2000.0, 400.0), (2000.0, 450.0)] + if is_state_supported(composition_name, temperature_kelvin) + for eos_model in EOS_MODELS +] + + +@pytest.mark.parametrize( + "composition_name,pressure_bara,temperature_kelvin,eos_model,enthalpy_delta", + _PH_PROBE_CASES, +) +def test_ph_flash_at_probe_conditions_returns_finite_state( + composition_name, pressure_bara, temperature_kelvin, eos_model, enthalpy_delta +): + composition = COMPOSITIONS[composition_name] + inlet = NeqsimFluid.create_thermo_system( + composition=composition, + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=eos_model, + ) + _assert_clean_state( + inlet, f"on inlet {composition_name} ({eos_model.name}) at {pressure_bara} bara, {temperature_kelvin} K" + ) + + result = inlet.set_new_pressure_and_enthalpy( + new_pressure=pressure_bara, + new_enthalpy_joule_per_kg=inlet.enthalpy_joule_per_kg + enthalpy_delta, + ) + _assert_clean_state( + result, + f"after PH flash on {composition_name} ({eos_model.name}) at {pressure_bara} bara, {temperature_kelvin} K", + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_mixing.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_mixing.py new file mode 100644 index 0000000000..4f8ccb91b8 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_mixing.py @@ -0,0 +1,62 @@ +"""Molar-balance check for `mix_neqsim_streams`.""" + +import math + +from ecalc_neqsim_wrapper.thermo import mix_neqsim_streams + +from ..compositions import COMPOSITIONS + + +def test_mixing_two_different_streams_obeys_molar_balance(): + """Mixing two streams of differing composition must produce a + composition equal to the molar-weighted average of the inputs. + + The reference is computed analytically from the input compositions + and their molar flow rates, with no NeqSim involvement.""" + composition_1 = COMPOSITIONS["lean_natural_gas"] + composition_2 = COMPOSITIONS["rich_associated_gas"] + mass_rate_1 = 30_000.0 + mass_rate_2 = 10_000.0 + + pressure_bara = 40.0 + temperature_kelvin = 315.0 + mixed_composition, mixed_fluid = mix_neqsim_streams( + stream_composition_1=composition_1, + stream_composition_2=composition_2, + mass_rate_stream_1=mass_rate_1, + mass_rate_stream_2=mass_rate_2, + pressure=pressure_bara, + temperature=temperature_kelvin, + ) + + # Analytic reference: mass flows -> molar flows -> mole fractions. + molar_flow_1 = mass_rate_1 / composition_1.molar_mass_mixture + molar_flow_2 = mass_rate_2 / composition_2.molar_mass_mixture + + components_1 = vars(composition_1.normalized()) + components_2 = vars(composition_2.normalized()) + expected_mole_amount: dict[str, float] = {} + for component in components_1.keys() | components_2.keys(): + expected_mole_amount[component] = ( + components_1.get(component, 0.0) * molar_flow_1 + components_2.get(component, 0.0) * molar_flow_2 + ) + total = sum(expected_mole_amount.values()) + expected_fractions = {c: amount / total for c, amount in expected_mole_amount.items()} + + mixed_dict = vars(mixed_composition.normalized()) + for component, expected_fraction in expected_fractions.items(): + actual_fraction = mixed_dict[component] + assert abs(actual_fraction - expected_fraction) < 1.0e-12, ( + f"mixed mole fraction for {component} drifted from molar balance: " + f"expected={expected_fraction!r} actual={actual_fraction!r}" + ) + + assert math.isfinite(mixed_fluid.density) and mixed_fluid.density > 0.0 + assert math.isfinite(mixed_fluid.kappa) + assert abs(mixed_fluid.kappa - 1.0) > 1.0e-6, "mixed fluid has default kappa" + + expected_mixed_molar_mass = (mass_rate_1 + mass_rate_2) / (molar_flow_1 + molar_flow_2) + # NeqSim and FluidComposition use slightly different atomic weights. + assert math.isclose(mixed_fluid.molar_mass, expected_mixed_molar_mass, rel_tol=1.0e-4), ( + f"mixed molar_mass={mixed_fluid.molar_mass!r} vs expected={expected_mixed_molar_mass!r}" + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_operation_ordering.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_operation_ordering.py new file mode 100644 index 0000000000..4684c30eba --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_operation_ordering.py @@ -0,0 +1,260 @@ +"""Operation-ordering checks for the NeqSim wrapper. + +Two distinct ordering questions: + +1. **TP-flash transitions are state-function calls.** The result at + ``(P2, T2)`` must not depend on which intermediate ``(P, T)`` path + the wrapper took to get there, nor on whether ``(P2, T2)`` was + reached via a fresh ``create_thermo_system`` or a flash from a + different starting point. Mathematically obvious; numerically + non-trivial. These tests pin the equivalence so a future NeqSim + change that introduced path-dependence would surface here instead + of as silent drift in compressor results. + +2. **``clone_gas_phase`` does not commute with TP-flash.** Removing the + liquid phase changes the system's mass and composition, so the + order ``flash → remove`` produces a fundamentally different fluid + from ``remove → flash``. The wrapper exposes both, and ecalc's + compressor code relies on the rule "remove liquid at the operating + point you care about". These tests *characterise* the difference + (asserting it exists and is non-trivial) and pin the idempotency + of a repeated removal at a fixed state. +""" + +from __future__ import annotations + +import math + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid + +from ..compositions import COMPOSITIONS +from ..envelope import EOS_MODELS + +# Compositions that are firmly single-phase gas across the +# path-independence states below. Two-phase compositions are exercised +# in the remove-liquid block instead. +_SINGLE_PHASE_COMPOSITIONS = ( + "pure_methane", + "lean_natural_gas", + "typical_export_gas", + "rich_associated_gas", + "co2_heavy_injection", + "n2_heavy", +) + +# State pairs are chosen well inside the gas region for every +# single-phase composition above. +_PATH_INDEPENDENCE_STATES = ( + ((20.0, 300.0), (100.0, 340.0)), + ((50.0, 320.0), (200.0, 350.0)), + ((10.0, 310.0), (150.0, 380.0)), +) + +# State-function properties: must agree across paths. +_STATE_FUNCTION_PROPERTIES = ( + "density", + "z", + "kappa", + "enthalpy_joule_per_kg", + "molar_mass", + "vapor_fraction_molar", +) + +# Tolerances mirror the regression snapshot's per-property tolerances: +# density / z / kappa converge tightly; enthalpy is integrated and +# carries a small absolute floor; vapor_fraction is exactly 1.0 in the +# single-phase region so an absolute floor suffices. +_PROPERTY_RTOL = { + "density": 1.0e-8, + "z": 1.0e-8, + "kappa": 1.0e-8, + "molar_mass": 1.0e-12, + "enthalpy_joule_per_kg": 1.0e-6, + "vapor_fraction_molar": 0.0, +} +_PROPERTY_ATOL = { + "density": 0.0, + "z": 0.0, + "kappa": 0.0, + "molar_mass": 0.0, + "enthalpy_joule_per_kg": 1.0e-2, + "vapor_fraction_molar": 1.0e-8, +} + + +def _assert_states_match(reference: NeqsimFluid, candidate: NeqsimFluid, context: str) -> None: + for prop in _STATE_FUNCTION_PROPERTIES: + ref = getattr(reference, prop) + got = getattr(candidate, prop) + assert math.isfinite(ref) and math.isfinite(got), f"non-finite {prop} {context}: ref={ref!r} got={got!r}" + rtol = _PROPERTY_RTOL[prop] + atol = _PROPERTY_ATOL[prop] + tol = atol + rtol * abs(ref) + assert abs(got - ref) <= tol, ( + f"{prop} disagrees {context}: reference={ref!r} candidate={got!r} diff={abs(got - ref):.3e} tol={tol:.3e}" + ) + + +def _create(composition_name: str, pressure_bara: float, temperature_kelvin: float, eos_model) -> NeqsimFluid: + return NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=eos_model, + ) + + +_PATH_CASES = [ + pytest.param( + composition_name, + start, + end, + eos_model, + id=f"{composition_name}-({start[0]:g}bara,{start[1]:g}K)->({end[0]:g}bara,{end[1]:g}K)-{eos_model.name}", + ) + for composition_name in _SINGLE_PHASE_COMPOSITIONS + for start, end in _PATH_INDEPENDENCE_STATES + for eos_model in EOS_MODELS +] + + +@pytest.mark.parametrize("composition_name,start,end,eos_model", _PATH_CASES) +def test_tp_flash_state_independent_of_intermediate_path(composition_name, start, end, eos_model): + """A TP flash to the final state must produce the same fluid no + matter which intermediate (P, T) path the wrapper takes to get + there. Tests three paths against the direct flash: + + * pressure first, temperature second (``(P1,T1) -> (P2,T1) -> (P2,T2)``) + * temperature first, pressure second (``(P1,T1) -> (P1,T2) -> (P2,T2)``) + * a midpoint detour (``(P1,T1) -> (Pmid,Tmid) -> (P2,T2)``) + """ + p1, t1 = start + p2, t2 = end + pmid, tmid = 0.5 * (p1 + p2), 0.5 * (t1 + t2) + + inlet = _create(composition_name, p1, t1, eos_model) + direct = inlet.set_new_pressure_and_temperature(p2, t2) + + pressure_first = inlet.set_new_pressure_and_temperature(p2, t1).set_new_pressure_and_temperature(p2, t2) + temperature_first = inlet.set_new_pressure_and_temperature(p1, t2).set_new_pressure_and_temperature(p2, t2) + via_midpoint = inlet.set_new_pressure_and_temperature(pmid, tmid).set_new_pressure_and_temperature(p2, t2) + + context = f"on {composition_name} ({eos_model.name}) {start}->{end}" + _assert_states_match(direct, pressure_first, f"[pressure-first vs direct] {context}") + _assert_states_match(direct, temperature_first, f"[temperature-first vs direct] {context}") + _assert_states_match(direct, via_midpoint, f"[via-midpoint vs direct] {context}") + + +@pytest.mark.parametrize("composition_name,start,end,eos_model", _PATH_CASES) +def test_tp_flash_matches_direct_construction(composition_name, start, end, eos_model): + """Reaching ``(P2, T2)`` by flashing from a different starting + point must agree with constructing the fluid directly at + ``(P2, T2)``. Catches any starting-point bias in the wrapper.""" + p1, t1 = start + p2, t2 = end + + flashed = _create(composition_name, p1, t1, eos_model).set_new_pressure_and_temperature(p2, t2) + constructed = _create(composition_name, p2, t2, eos_model) + + _assert_states_match( + constructed, + flashed, + f"[flashed vs direct construction] on {composition_name} ({eos_model.name}) {start}->{end}", + ) + + +# Two-phase characterisation. c3_rich_wellstream is reliably two-phase +# at moderate pressure / cool temperatures; the dry variant is used for +# the colder probe to stay above the wet-composition floor (no water +# here, so cold T is fine). +_TWO_PHASE_PROBE_CASES = [ + pytest.param( + composition_name, + start, + end, + eos_model, + id=f"{composition_name}-({start[0]:g}bara,{start[1]:g}K)->({end[0]:g}bara,{end[1]:g}K)-{eos_model.name}", + ) + for composition_name, start, end in ( + ("c3_rich_wellstream_dry", (40.0, 270.0), (90.0, 305.0)), + ("c3_rich_wellstream_dry", (50.0, 280.0), (120.0, 320.0)), + ) + for eos_model in EOS_MODELS +] + + +@pytest.mark.parametrize("composition_name,start,end,eos_model", _TWO_PHASE_PROBE_CASES) +def test_remove_liquid_does_not_commute_with_tp_flash(composition_name, start, end, eos_model): + """``clone_gas_phase`` materially changes the system's mass and + composition: it cannot commute with a subsequent (or preceding) + TP flash whenever the two states have different liquid loads. + + Concretely: + + * ``A = remove_liquid_at(P1,T1) -> flash_to(P2,T2)`` carries the + gas-phase composition at the *initial* state forward, then + re-flashes that gas-only mixture at the new state. + * ``B = flash_to(P2,T2) -> remove_liquid_at(P2,T2)`` flashes the + *original* mixed feed to the new state, then takes whatever gas + phase exists there. + + A and B describe physically distinct operations and must produce + different fluids whenever any liquid was present at either state. + This test pins that they *do* differ (so a future NeqSim version + that silently made them equal would surface here).""" + p1, t1 = start + p2, t2 = end + + inlet = _create(composition_name, p1, t1, eos_model) + # Sanity precondition: starting state must be two-phase, otherwise + # the test premise is void (both orders would trivially agree). + assert inlet.vapor_fraction_molar < 1.0 - 1.0e-6, ( + f"starting state is single-phase on {composition_name} ({eos_model.name}) {start}: " + f"vapor_fraction_molar={inlet.vapor_fraction_molar!r}" + ) + + a = inlet.clone_gas_phase().set_new_pressure_and_temperature(p2, t2) + b = inlet.set_new_pressure_and_temperature(p2, t2).clone_gas_phase() + + # Molar mass is the cleanest discriminator: removing liquid first + # strips heavy ends at (P1,T1), so A's gas is leaner than B's + # whenever (P1,T1) was meaningfully two-phase. + delta_molar_mass = abs(a.molar_mass - b.molar_mass) + assert delta_molar_mass > 1.0e-4, ( + f"order of clone_gas_phase / TP-flash should NOT commute on " + f"{composition_name} ({eos_model.name}) {start}->{end}, but molar_mass agrees: " + f"A={a.molar_mass!r} B={b.molar_mass!r}" + ) + + # Both branches must end up as legitimate single-phase gas. + for label, fluid in (("A", a), ("B", b)): + assert math.isfinite(fluid.density) and fluid.density > 0.0, ( + f"branch {label} produced a degenerate fluid on {composition_name} ({eos_model.name}) {start}->{end}: " + f"density={fluid.density!r}" + ) + assert fluid.vapor_fraction_molar > 1.0 - 1.0e-6, ( + f"branch {label} did not converge to gas-only on {composition_name} ({eos_model.name}) {start}->{end}: " + f"vapor_fraction_molar={fluid.vapor_fraction_molar!r}" + ) + + +@pytest.mark.parametrize("composition_name,start,end,eos_model", _TWO_PHASE_PROBE_CASES) +def test_remove_liquid_is_idempotent_at_the_same_state(composition_name, start, end, eos_model): + """Calling ``clone_gas_phase`` twice in a row at the same (P, T) + must match a single call: once liquid has been removed, the system + is gas-only and a second extraction is a no-op. Catches any + accidental state mutation during repeated phase extraction.""" + del end # only the starting state is needed here. + p1, t1 = start + + inlet = _create(composition_name, p1, t1, eos_model) + once = inlet.clone_gas_phase() + twice = once.clone_gas_phase() + + _assert_states_match( + once, + twice, + f"[clone_gas_phase idempotency] on {composition_name} ({eos_model.name}) at {start}", + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_phase_operations.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_phase_operations.py new file mode 100644 index 0000000000..88199ae511 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_phase_operations.py @@ -0,0 +1,145 @@ +"""Gas-phase extraction and two-phase density checks.""" + +import math + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid + +from ..compositions import COMPOSITIONS + + +def _case_id(name: str, pressure_bara: float, temperature_kelvin: float) -> str: + return f"{name}-P{pressure_bara:g}bara-T{temperature_kelvin:g}K" + + +_TWO_PHASE_POINTS_BARA_KELVIN: dict[str, tuple[tuple[float, float], ...]] = { + "typical_export_gas": ((50.0, 280.0),), + "rich_associated_gas": ((50.0, 280.0),), + "c3_rich_wellstream": ( + (20.0, 280.0), + (20.0, 300.0), + (50.0, 280.0), + (50.0, 300.0), + (50.0, 330.0), + ), + "c3_rich_wellstream_dry": ( + (20.0, 280.0), + (20.0, 300.0), + (50.0, 280.0), + (50.0, 300.0), + (50.0, 330.0), + ), + "wet_lean_gas": ( + (20.0, 280.0), + (50.0, 300.0), + (100.0, 330.0), + ), +} + + +_PHASE_EXTRACTION_CASES = [ + pytest.param( + name, + COMPOSITIONS[name], + pressure_bara, + temperature_kelvin, + id=_case_id(name, pressure_bara, temperature_kelvin), + ) + for name, points in _TWO_PHASE_POINTS_BARA_KELVIN.items() + for pressure_bara, temperature_kelvin in points +] + + +@pytest.mark.parametrize("name,composition,pressure_bara,temperature_kelvin", _PHASE_EXTRACTION_CASES) +def test_clone_gas_phase_matches_clean_pt_flash(name, composition, pressure_bara, temperature_kelvin): + """Extracting gas from a two-phase state matches a clean PT flash of + the extracted gas-phase composition at the same (P, T).""" + fluid = NeqsimFluid.create_thermo_system( + composition=composition, + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + ) + assert 1e-3 < fluid.vapor_fraction_molar < 0.999, ( + f"chosen probe state is not two-phase: vap_frac={fluid.vapor_fraction_molar!r}" + ) + gas_only = fluid.clone_gas_phase() + + assert math.isclose(gas_only.vapor_fraction_molar, 1.0, rel_tol=1e-3) + assert abs(gas_only.kappa - 1.0) > 1e-6, f"clone_gas_phase returned uninitialised-looking kappa={gas_only.kappa!r}" + + reference = NeqsimFluid.create_thermo_system( + composition=gas_only.composition, + pressure_bara=gas_only.pressure_bara, + temperature_kelvin=gas_only.temperature_kelvin, + ) + assert math.isclose(gas_only.kappa, reference.kappa, rel_tol=1e-3), ( + f"kappa drift: clone={gas_only.kappa!r} vs reference={reference.kappa!r}" + ) + assert math.isclose(gas_only.z, reference.z, rel_tol=1e-3), ( + f"z drift: clone={gas_only.z!r} vs reference={reference.z!r}" + ) + assert math.isclose(gas_only.density, reference.density, rel_tol=1e-3), ( + f"density drift: clone={gas_only.density!r} vs reference={reference.density!r}" + ) + assert math.isclose( + gas_only.enthalpy_joule_per_kg, + reference.enthalpy_joule_per_kg, + rel_tol=1e-3, + # Tolerance for near-zero enthalpy reference values. + abs_tol=10.0, + ), f"enthalpy drift: clone={gas_only.enthalpy_joule_per_kg!r} vs reference={reference.enthalpy_joule_per_kg!r}" + + +def test_clone_gas_phase_on_single_phase_gas_is_stable(): + """Removing liquid from an already gas-only state is a stable no-op.""" + fluid = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS["pure_methane"], + pressure_bara=20.0, + temperature_kelvin=330.0, + ) + assert fluid.vapor_fraction_molar > 0.999 + + gas_only = fluid.clone_gas_phase() + for prop in ("density", "z", "kappa", "molar_mass", "enthalpy_joule_per_kg"): + original = getattr(fluid, prop) + cloned = getattr(gas_only, prop) + denom = max(abs(original), 1.0) + relative_error = abs(original - cloned) / denom + assert relative_error < 1.0e-9, ( + f"{prop} drifted after clone_gas_phase on single-phase gas: " + f"original={original!r} gas_only={cloned!r} rel_err={relative_error:.2e}" + ) + + +def test_two_phase_bulk_density_lies_between_gas_and_liquid_extremes(): + """In a true two-phase state the bulk density should: + + * not equal the gas-only density (which is what `clone_gas_phase` + would return), and + * not exceed a reasonable liquid-density ceiling. + + Together these catch a silent failure where the wrapper returns + the gas-only density on a two-phase mixture (which would be very + wrong for any downstream mass-rate-aware calculation). + """ + fluid = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS["c3_rich_wellstream"], + pressure_bara=20.0, + temperature_kelvin=270.0, + ) + assert 0.01 < fluid.vapor_fraction_molar < 0.99, ( + f"chosen probe state is not two-phase: vap_frac={fluid.vapor_fraction_molar!r}" + ) + bulk_density = fluid.density + + gas_only = fluid.clone_gas_phase() + gas_density = gas_only.density + + relative_difference = abs(bulk_density - gas_density) / gas_density + assert relative_difference > 1.0e-2, ( + f"two-phase bulk density ({bulk_density!r}) collapses to the " + f"gas-only density ({gas_density!r}); rel_diff={relative_difference:.2e}" + ) + # Even heavy hydrocarbon liquids stay below this ceiling. + assert 0.0 < bulk_density < 1000.0, f"two-phase bulk density={bulk_density!r} outside plausible band" diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_state_identities.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_state_identities.py new file mode 100644 index 0000000000..77dedf5c4c --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_state_identities.py @@ -0,0 +1,126 @@ +"""State identity and copy-independence checks.""" + +import math + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid + +from ..compositions import COMPOSITIONS + +_GAS_DOMINANT_COMPOSITIONS = ( + "pure_methane", + "lean_natural_gas", + "typical_export_gas", + "rich_associated_gas", + "co2_heavy_injection", + "n2_heavy", +) + + +@pytest.mark.parametrize("composition_name", list(COMPOSITIONS)) +def test_composition_round_trip(composition_name): + """The composition reported by `fluid.composition` must reproduce + the input composition. A change to the NeqSim-to-ecalc name + mapping would silently corrupt every downstream composition-aware + calculation; this test pins the round-trip. + """ + composition = COMPOSITIONS[composition_name].normalized() + fluid = NeqsimFluid.create_thermo_system( + composition=composition, + pressure_bara=20.0, + temperature_kelvin=300.0, + ) + recovered = fluid.composition.normalized() + + original = vars(composition) + recovered_dict = vars(recovered) + for component, original_fraction in original.items(): + recovered_fraction = recovered_dict[component] + assert abs(recovered_fraction - original_fraction) < 1.0e-12, ( + f"component {component} drifted in composition round-trip on " + f"{composition_name}: original={original_fraction!r} " + f"recovered={recovered_fraction!r}" + ) + + +@pytest.mark.parametrize("composition_name", list(COMPOSITIONS)) +def test_re_flash_at_same_state_is_idempotent(composition_name): + """Flashing a system back to its own (P, T) must not shift properties. + + `set_new_pressure_and_temperature(P, T)` against the current (P, T) + should be a no-op for properties. Any non-trivial change indicates + caching-vs-recompute confusion in the wrapper or the underlying + flash routine. + """ + fluid = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=30.0, + temperature_kelvin=320.0, + ) + reflashed = fluid.set_new_pressure_and_temperature(fluid.pressure_bara, fluid.temperature_kelvin) + for prop in ("density", "z", "kappa", "molar_mass", "enthalpy_joule_per_kg"): + original = getattr(fluid, prop) + re_value = getattr(reflashed, prop) + denom = max(abs(original), 1.0) + relative_error = abs(original - re_value) / denom + assert relative_error < 1.0e-12, ( + f"{prop} drifted after re-flashing at the same state on " + f"{composition_name}: original={original!r} reflashed={re_value!r} " + f"rel_err={relative_error:.2e}" + ) + + +@pytest.mark.parametrize("composition_name", _GAS_DOMINANT_COMPOSITIONS) +def test_tp_flash_round_trip_returns_to_initial_state(composition_name): + """create(P0, T0) -> setPT(P1, T1) -> setPT(P0, T0) recovers the start. + + Real EoS calculations are reversible in T and P (no path dependence + for single-phase gases). The round-trip checks that no internal + state leaks across flashes and that property getters are pure. + """ + composition = COMPOSITIONS[composition_name] + p0, t0 = 30.0, 313.0 + p1, t1 = 120.0, 360.0 + + direct = NeqsimFluid.create_thermo_system(composition=composition, pressure_bara=p0, temperature_kelvin=t0) + intermediate = direct.set_new_pressure_and_temperature(p1, t1) + round_tripped = intermediate.set_new_pressure_and_temperature(p0, t0) + + for prop in ("density", "z", "kappa", "molar_mass", "enthalpy_joule_per_kg"): + direct_value = getattr(direct, prop) + round_value = getattr(round_tripped, prop) + denom = max(abs(direct_value), 1.0) + relative_error = abs(direct_value - round_value) / denom + assert relative_error < 1.0e-9, ( + f"{prop} drifted after TP round-trip on {composition_name}: " + f"direct={direct_value!r} round-tripped={round_value!r} " + f"rel_err={relative_error:.2e}" + ) + + +def test_copy_produces_independent_instance(): + """Two copies of the same fluid must be independent: mutating one + through `set_new_pressure_and_temperature` must not affect the + other's properties. Returned `set_new_*` methods do build new + instances, but the underlying Java system is cloned inside + `.copy()` -- this test guards the clone-on-copy behaviour.""" + base = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS["lean_natural_gas"], + pressure_bara=20.0, + temperature_kelvin=300.0, + ) + other = base.copy() + original_base_density = base.density + original_other_density = other.density + + moved = other.set_new_pressure_and_temperature(120.0, 360.0) + assert moved.density != original_other_density + + assert math.isclose(base.density, original_base_density, rel_tol=1.0e-12), ( + f"base density changed after mutating a copy: before={original_base_density!r} after={base.density!r}" + ) + assert math.isclose(other.density, original_other_density, rel_tol=1.0e-12), ( + f"original copy density changed after a derived setter was called: " + f"before={original_other_density!r} after={other.density!r}" + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_validator_catches_degenerate_states.py b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_validator_catches_degenerate_states.py new file mode 100644 index 0000000000..33abd03576 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/behaviour/test_validator_catches_degenerate_states.py @@ -0,0 +1,118 @@ +"""Probe-edge states must fail in NeqSim or be rejected by validators.""" + +import math + +import pytest + +from ecalc_neqsim_wrapper.exceptions import JAVA_ERRORS, NeqsimFlashCalculationError +from ecalc_neqsim_wrapper.thermo import NeqsimFluid +from libecalc.process.fluid_stream.fluid_properties import FluidProperties +from libecalc.process.fluid_stream.fluid_property_validation import ( + require_positive_finite, + validate_ph_flash_result, +) + +from ..compositions import COMPOSITIONS + +_ACCEPTED_NEQSIM_ERRORS = (NeqsimFlashCalculationError, *JAVA_ERRORS) + + +# Degraded-output shape check; broad composition coverage lives elsewhere. +_PROBE_COMPOSITIONS = ("pure_methane", "typical_export_gas") + + +def _snapshot(fluid: NeqsimFluid) -> FluidProperties: + """Read the wrapper's thermodynamic properties into the dataclass the + validator consumes. + + ``standard_density`` is not a state property of ``NeqsimFluid`` (it + lives on the higher-level wrapper). A finite positive placeholder is + fine here: we want the validator to trip on the degraded *state* + fields (pressure, T, density, Z, kappa, vapor fraction, enthalpy), + not on the standard-density slot. + """ + return FluidProperties( + temperature_kelvin=fluid.temperature_kelvin, + pressure_bara=fluid.pressure_bara, + density=fluid.density, + enthalpy_joule_per_kg=fluid.enthalpy_joule_per_kg, + z=fluid.z, + kappa=fluid.kappa, + vapor_fraction_molar=fluid.vapor_fraction_molar, + molar_mass=fluid.molar_mass, + standard_density=1.0, + ) + + +@pytest.mark.parametrize( + "target_enthalpy_joule_per_kg", + [1.0e15, -1.0e15], + ids=["high", "low"], +) +@pytest.mark.parametrize("composition_name", _PROBE_COMPOSITIONS) +def test_validator_rejects_unreachable_enthalpy_ph_flash(composition_name, target_enthalpy_joule_per_kg): + """A PH flash targeting an enthalpy far outside the physically reachable + range at the given pressure either raises in NeqSim or returns a state + the ecalc validator rejects. Covers both the pathologically high and + pathologically low targets.""" + fluid = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=50.0, + temperature_kelvin=300.0, + ) + + try: + flashed = fluid.set_new_pressure_and_enthalpy( + new_pressure=50.0, + new_enthalpy_joule_per_kg=target_enthalpy_joule_per_kg, + ) + except _ACCEPTED_NEQSIM_ERRORS: + return + + with pytest.raises(ValueError): + validate_ph_flash_result( + _snapshot(flashed), + target_enthalpy_joule_per_kg=target_enthalpy_joule_per_kg, + context="compatibility: unreachable enthalpy", + ) + + +@pytest.mark.parametrize("composition_name", _PROBE_COMPOSITIONS) +def test_validator_rejects_non_positive_pressure_state(composition_name): + """A non-physical negative-pressure state either fails to construct + in NeqSim or yields properties that the ecalc validator rejects via + ``require_positive_finite``. Pins that the detection signal exists.""" + try: + fluid = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=-10.0, + temperature_kelvin=300.0, + ) + except _ACCEPTED_NEQSIM_ERRORS: + return + + snapshot = _snapshot(fluid) + bad_property_caught = False + for name, value in ( + ("pressure_bara", snapshot.pressure_bara), + ("density", snapshot.density), + ("z", snapshot.z), + ("kappa", snapshot.kappa), + ): + try: + require_positive_finite(value, name, "compatibility: negative pressure") + except ValueError: + bad_property_caught = True + break + else: + if not math.isfinite(value): + bad_property_caught = True + break + + assert bad_property_caught, ( + f"Non-physical state at -10 bara produced an output the validator did not catch: " + f"P={snapshot.pressure_bara}, rho={snapshot.density}, " + f"Z={snapshot.z}, kappa={snapshot.kappa}. " + f"NeqSim's degraded-output shape changed: the validator must be updated " + f"so the compressor probe can still detect 'not workable'." + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/compositions.py b/tests/ecalc_neqsim_wrapper/compatibility/compositions.py new file mode 100644 index 0000000000..793f0811b3 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/compositions.py @@ -0,0 +1,151 @@ +"""Composition library for the NeqSim compatibility suite. + +Each composition is named for its representative class. Compositions are +declared in mole percent and normalised. The set is intended to span the +range of natural-gas / wellstream fluids ecalc realistically encounters, +including known bug-prone cases. +""" + +from libecalc.process.fluid_stream.fluid_model import FluidComposition + +# Near-pure methane baseline. +PURE_METHANE = FluidComposition(methane=99.99, nitrogen=0.01).normalized() + +# Lean sales-gas-like composition. +LEAN_NATURAL_GAS = FluidComposition( + nitrogen=0.5, + CO2=1.0, + methane=95.0, + ethane=2.5, + propane=0.7, + i_butane=0.1, + n_butane=0.15, + i_pentane=0.025, + n_pentane=0.025, +).normalized() + +# Typical export gas (~19.4 g/mol). +TYPICAL_EXPORT_GAS = FluidComposition( + nitrogen=0.74373, + CO2=2.415619, + methane=85.60145, + ethane=6.707826, + propane=2.611471, + i_butane=0.45077, + n_butane=0.691702, + i_pentane=0.210714, + n_pentane=0.197937, + n_hexane=0.368786, +).normalized() + +# Rich associated gas close to the dew line. +RICH_ASSOCIATED_GAS = FluidComposition( + nitrogen=0.682785869, + CO2=2.466921329, + methane=79.57192993, + ethane=5.153816223, + propane=9.679747581, + i_butane=0.691399336, + n_butane=1.174334645, + i_pentane=0.208390206, + n_pentane=0.201853022, + n_hexane=0.16881974, +).normalized() + +# C3-rich wellstream, reliably two-phase at moderate pressure. +C3_RICH_WELLSTREAM = FluidComposition( + water=0.003, + nitrogen=2.447, + CO2=0.64, + methane=41.91, + ethane=19.9, + propane=24.29, + i_butane=3.64, + n_butane=5.40, + i_pentane=0.83, + n_pentane=0.68, + n_hexane=0.26, +).normalized() + +# Dry variant for cold/high-P probes. +C3_RICH_WELLSTREAM_DRY = FluidComposition( + nitrogen=2.447, + CO2=0.64, + methane=41.91, + ethane=19.9, + propane=24.29, + i_butane=3.64, + n_butane=5.40, + i_pentane=0.83, + n_pentane=0.68, + n_hexane=0.26, +).normalized() + +# CO2-heavy injection gas. +CO2_HEAVY_INJECTION = FluidComposition( + nitrogen=0.5, + CO2=25.0, + methane=70.0, + ethane=3.0, + propane=1.0, + i_butane=0.2, + n_butane=0.3, +).normalized() + +# N2-rich gas. +N2_HEAVY = FluidComposition( + nitrogen=15.0, + CO2=1.0, + methane=80.0, + ethane=3.0, + propane=1.0, +).normalized() + +# Water-bearing lean gas. +WET_LEAN_GAS = FluidComposition( + water=0.5, + nitrogen=0.5, + CO2=1.0, + methane=92.0, + ethane=4.0, + propane=1.5, + i_butane=0.25, + n_butane=0.25, +).normalized() + + +COMPOSITIONS: dict[str, FluidComposition] = { + "pure_methane": PURE_METHANE, + "lean_natural_gas": LEAN_NATURAL_GAS, + "typical_export_gas": TYPICAL_EXPORT_GAS, + "rich_associated_gas": RICH_ASSOCIATED_GAS, + "c3_rich_wellstream": C3_RICH_WELLSTREAM, + "c3_rich_wellstream_dry": C3_RICH_WELLSTREAM_DRY, + "co2_heavy_injection": CO2_HEAVY_INJECTION, + "n2_heavy": N2_HEAVY, + "wet_lean_gas": WET_LEAN_GAS, +} + + +# NeqSim has no solid-water phase; keep wet compositions above 280 K. +# All state generators consult this registry. +WET_COMPOSITION_TEMPERATURE_FLOOR_KELVIN = 280.0 + +MIN_TEMPERATURE_KELVIN_PER_COMPOSITION: dict[str, float] = { + name: WET_COMPOSITION_TEMPERATURE_FLOOR_KELVIN + for name, composition in COMPOSITIONS.items() + if getattr(composition, "water", 0.0) > 0.0 +} + + +def min_temperature_kelvin_for(composition_name: str) -> float: + """Return the minimum temperature at which `composition_name` may + legitimately be flashed in the compatibility suite. Compositions with + no entry in the registry have no floor (return -inf).""" + return MIN_TEMPERATURE_KELVIN_PER_COMPOSITION.get(composition_name, float("-inf")) + + +def is_state_supported(composition_name: str, temperature_kelvin: float) -> bool: + """True iff `temperature_kelvin` is at or above the registered floor + for `composition_name`. Used to filter Cartesian-product state lists.""" + return temperature_kelvin >= min_temperature_kelvin_for(composition_name) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/conftest.py b/tests/ecalc_neqsim_wrapper/compatibility/conftest.py new file mode 100644 index 0000000000..f3bfceecf1 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/conftest.py @@ -0,0 +1,67 @@ +"""NeqSim compatibility suite — pytest plugin hooks. + +Two responsibilities: + +* Auto-mark every test in the directory tree as ``neqsim_compat`` so + the suite can be deselected from the default test run via + ``pyproject.toml`` ``addopts``. +* Wire the ``--regenerate-neqsim-snapshot`` CLI flag that rebuilds + the regression snapshot against the currently vendored NeqSim jar + and exits without running tests. + +Run the suite explicitly with:: + + uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ + +Regenerate the regression snapshot with:: + + uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot +""" + +from __future__ import annotations + +from pathlib import Path + +import pytest + +_REGEN_FLAG = "--regenerate-neqsim-snapshot" + + +def pytest_addoption(parser): + parser.addoption( + _REGEN_FLAG, + action="store_true", + default=False, + help=( + "Regenerate tests/ecalc_neqsim_wrapper/compatibility/regression/" + "reference_snapshot.json against the currently vendored NeqSim " + "jar, then exit without running any tests." + ), + ) + + +def pytest_configure(config): + # Explicit suite paths should not need `-m neqsim_compat`. + if any("compatibility" in str(arg) for arg in config.args): + config.option.markexpr = "" + + if config.getoption(_REGEN_FLAG): + # Avoid loading NeqSim unless snapshot regeneration is requested. + from .regression._regenerate import regenerate + + path = regenerate() + pytest.exit(f"Regenerated NeqSim regression snapshot: {path}", returncode=0) + + +_SUITE_DIR = Path(__file__).parent + + +def pytest_collection_modifyitems(config, items): # noqa: ARG001 + # Scope the marker to this suite; this hook can see repository tests. + for item in items: + try: + item_path = Path(str(item.path)) + except (AttributeError, TypeError): + continue + if _SUITE_DIR in item_path.parents: + item.add_marker(pytest.mark.neqsim_compat) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/envelope.py b/tests/ecalc_neqsim_wrapper/compatibility/envelope.py new file mode 100644 index 0000000000..76d1323028 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/envelope.py @@ -0,0 +1,65 @@ +"""Single source of truth for the operating envelope ecalc exercises NeqSim over. + +Every state-generating helper in the compatibility suite (sanity grids, +trajectory continuity samples, regression spec) reads the envelope from +this module instead of carrying its own ad-hoc constants. When ecalc's +real envelope changes (a new MAX_FIRST_GUESS_BAR cap, a new EoS, a +new operation), update it here in one place. + +The envelope captures four orthogonal dimensions: + +* **Pressure**: 1 to MAX_FIRST_GUESS_BAR=2000 bara. The upper bound is + the cap the compressor solver applies to its first-guess outlet + pressure during max-speed probes + (compressor/core/train/utils/common.py). +* **Temperature**: 250 to 460 K. The upper bound is the per-stage + PH-flash outlet under off-design conditions + (~185 kJ/kg head over Cp ~2200 J/(kg.K) ≈ 84 K rise from a 295 K + inlet, plus margin for low-Cp gas). The lower bound is colder than + any compressor inlet ecalc actually uses; states below water's + freezing point are filtered out for water-bearing compositions via + ``compositions.is_state_supported``. +* **EoS**: SRK, PR, GERG_SRK, GERG_PR. The four models exposed by the + YAML schema and reachable through the wrapper. +* **Operations**: TP-flash, PH-flash, remove_liquid, mixing, property + extraction. The five things ecalc actually calls NeqSim for. +""" + +from __future__ import annotations + +from libecalc.process.fluid_stream.fluid_model import EoSModel + +PRESSURE_MIN_BARA: float = 1.0 +PRESSURE_MAX_BARA: float = 2000.0 # MAX_FIRST_GUESS_BAR + +TEMPERATURE_MIN_KELVIN: float = 250.0 +TEMPERATURE_MAX_KELVIN: float = 460.0 + +NOMINAL_PRESSURES_BARA: tuple[float, ...] = (1.0, 5.0, 20.0, 50.0, 100.0, 200.0) +NOMINAL_TEMPERATURES_KELVIN: tuple[float, ...] = (250.0, 280.0, 300.0, 330.0, 380.0) + +HIGH_PRESSURE_PRESSURES_BARA: tuple[float, ...] = (300.0, 400.0) +HIGH_PRESSURE_TEMPERATURES_KELVIN: tuple[float, ...] = (300.0, 360.0) + +MAX_SPEED_PROBE_PRESSURES_BARA: tuple[float, ...] = (500.0, 1000.0, 2000.0) +MAX_SPEED_PROBE_TEMPERATURES_KELVIN: tuple[float, ...] = (400.0, 450.0) + + +def nominal_grid() -> list[tuple[float, float]]: + return [(p, t) for p in NOMINAL_PRESSURES_BARA for t in NOMINAL_TEMPERATURES_KELVIN] + + +def high_pressure_grid() -> list[tuple[float, float]]: + return [(p, t) for p in HIGH_PRESSURE_PRESSURES_BARA for t in HIGH_PRESSURE_TEMPERATURES_KELVIN] + + +def max_speed_probe_grid() -> list[tuple[float, float]]: + return [(p, t) for p in MAX_SPEED_PROBE_PRESSURES_BARA for t in MAX_SPEED_PROBE_TEMPERATURES_KELVIN] + + +EOS_MODELS: tuple[EoSModel, ...] = ( + EoSModel.SRK, + EoSModel.PR, + EoSModel.GERG_SRK, + EoSModel.GERG_PR, +) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/regression/__init__.py b/tests/ecalc_neqsim_wrapper/compatibility/regression/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/ecalc_neqsim_wrapper/compatibility/regression/_regenerate.py b/tests/ecalc_neqsim_wrapper/compatibility/regression/_regenerate.py new file mode 100644 index 0000000000..22d7c16dd4 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/regression/_regenerate.py @@ -0,0 +1,57 @@ +"""Regenerate the regression snapshot from the current NeqSim jar. + +Invoked via ``pytest --regenerate-neqsim-snapshot`` (see the +``pytest_addoption`` hook in ``compatibility/conftest.py``). Not +intended to be called directly. +""" + +from __future__ import annotations + +import json +from pathlib import Path + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid + +from ..compositions import COMPOSITIONS +from ._spec import ( + PH_FLASH_PRESSURE_RATIO, + PH_SNAPSHOT_PROPERTIES, + TP_SNAPSHOT_PROPERTIES, + iter_states, + ph_state_key, + tp_state_key, +) + +SNAPSHOT_PATH = Path(__file__).with_name("reference_snapshot.json") + + +def regenerate() -> Path: + """Walk the spec, build a NeqsimFluid for every state, write the + JSON snapshot, and return the path.""" + from ecalc_neqsim_wrapper import NeqsimService + + with NeqsimService.factory(use_jpype=False).initialize(): + snapshot: dict[str, dict[str, float]] = {} + for composition_name, pressure_bara, temperature_kelvin, eos_model in iter_states(): + inlet = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=eos_model, + ) + + # TP-flash entry + tp_key = tp_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model) + snapshot[tp_key] = {prop: float(getattr(inlet, prop)) for prop in TP_SNAPSHOT_PROPERTIES} + + # PH-flash entry: isenthalpic compression to 1.5× inlet pressure + outlet_pressure = pressure_bara * PH_FLASH_PRESSURE_RATIO + outlet = inlet.set_new_pressure_and_enthalpy( + new_pressure=outlet_pressure, + new_enthalpy_joule_per_kg=inlet.enthalpy_joule_per_kg, + ) + ph_key = ph_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model) + snapshot[ph_key] = {prop: float(getattr(outlet, prop)) for prop in PH_SNAPSHOT_PROPERTIES} + + SNAPSHOT_PATH.write_text(json.dumps(snapshot, indent=2, sort_keys=True) + "\n") + return SNAPSHOT_PATH diff --git a/tests/ecalc_neqsim_wrapper/compatibility/regression/_spec.py b/tests/ecalc_neqsim_wrapper/compatibility/regression/_spec.py new file mode 100644 index 0000000000..52cd257144 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/regression/_spec.py @@ -0,0 +1,125 @@ +"""Spec shared by the snapshot generator and the snapshot test. + +Single source of truth for which states are pinned at strict +per-property tolerances. Reads its envelope (P, T, EoS) from +``..envelope`` so a change to the operating envelope propagates +to the snapshot automatically. + +Two snapshot tables are maintained: + +* ``tp|...`` keys: TP-flash at each (P, T, EoS, composition) grid point. + Pins the thermodynamic state that ecalc reads after inlet-stream creation. + +* ``ph|...`` keys: PH-flash from the same inlet state to 1.5× the inlet + pressure. This is the core compressor step (isenthalpic compression), + the operation most likely to drift silently across NeqSim jar bumps. +""" + +from __future__ import annotations + +from libecalc.process.fluid_stream.fluid_model import EoSModel + +from ..compositions import is_state_supported +from ..envelope import ( + EOS_MODELS, + high_pressure_grid, + max_speed_probe_grid, + nominal_grid, +) + +# Focused snapshot subset spanning light, export, heavy, wet/dry, CO2-rich, and N2-heavy gases. +COMPOSITION_NAMES: tuple[str, ...] = ( + "pure_methane", + "lean_natural_gas", + "typical_export_gas", + "c3_rich_wellstream", + "c3_rich_wellstream_dry", + "co2_heavy_injection", + "n2_heavy", +) + +# Main snapshot grid; wet compositions are filtered below their floor. +PRESSURE_TEMPERATURE_POINTS_BARA_KELVIN: tuple[tuple[float, float], ...] = ( + *nominal_grid(), + *high_pressure_grid(), + *max_speed_probe_grid(), +) + +# Extra points for fragile flash regions. +EXTRA_POINTS_PER_COMPOSITION_BARA_KELVIN: dict[str, tuple[tuple[float, float], ...]] = { + "c3_rich_wellstream_dry": ( + (100.0, 250.0), + (200.0, 250.0), + ), +} + +# TP-flash: inlet-state properties ecalc reads directly. +TP_SNAPSHOT_PROPERTIES: tuple[str, ...] = ( + "z", + "density", + "kappa", + "enthalpy_joule_per_kg", + "vapor_fraction_molar", + "molar_mass", +) + +# PH-flash: outlet properties after isenthalpic compression to PH_FLASH_PRESSURE_RATIO × inlet P. +# kappa is excluded (not meaningful mid-stage); molar_mass is composition-invariant. +PH_SNAPSHOT_PROPERTIES: tuple[str, ...] = ( + "z", + "density", + "enthalpy_joule_per_kg", + "temperature_kelvin", + "vapor_fraction_molar", +) + +# Outlet pressure = inlet pressure × this ratio for the PH-flash snapshot. +PH_FLASH_PRESSURE_RATIO: float = 1.5 + +# Strict per-property drift tolerances — shared between TP and PH snapshots. +PROPERTY_TOLERANCES: dict[str, dict[str, float]] = { + "z": {"rel_tol": 1.0e-8, "abs_tol": 0.0}, + "density": {"rel_tol": 2.0e-8, "abs_tol": 0.0}, + "kappa": {"rel_tol": 1.0e-8, "abs_tol": 0.0}, + # Avoid meaningless relative failures near zero. + "enthalpy_joule_per_kg": {"rel_tol": 1.0e-6, "abs_tol": 1.0e-2}, + "vapor_fraction_molar": {"rel_tol": 0.0, "abs_tol": 2.0e-8}, + # Composition-derived and deterministic. + "molar_mass": {"rel_tol": 1.0e-12, "abs_tol": 0.0}, + # Temperature tolerance for PH-flash outlet (~0.1 mK at 300 K). + "temperature_kelvin": {"rel_tol": 1.0e-6, "abs_tol": 0.0}, +} + +# Backward-compatible alias — TP key used by existing snapshot entries and tests. +SNAPSHOT_PROPERTIES = TP_SNAPSHOT_PROPERTIES + + +def tp_state_key(composition_name: str, pressure_bara: float, temperature_kelvin: float, eos_model: EoSModel) -> str: + return f"tp|{composition_name}|P={pressure_bara:g}bara|T={temperature_kelvin:g}K|{eos_model.value}" + + +def ph_state_key(composition_name: str, pressure_bara: float, temperature_kelvin: float, eos_model: EoSModel) -> str: + """Key for a PH-flash snapshot entry; inlet P/T identify the state.""" + return f"ph|{composition_name}|Pin={pressure_bara:g}bara|T={temperature_kelvin:g}K|{eos_model.value}" + + +# Backward-compatible alias used by existing test and regenerate code. +def state_key(composition_name: str, pressure_bara: float, temperature_kelvin: float, eos_model: EoSModel) -> str: + return tp_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model) + + +def iter_states(): + """Iterate over the full Cartesian product of the snapshot spec, + plus any composition-specific extra points. Wet compositions are + skipped at temperatures below their registered floor.""" + for composition_name in COMPOSITION_NAMES: + for pressure_bara, temperature_kelvin in PRESSURE_TEMPERATURE_POINTS_BARA_KELVIN: + if not is_state_supported(composition_name, temperature_kelvin): + continue + for eos_model in EOS_MODELS: + yield composition_name, pressure_bara, temperature_kelvin, eos_model + for pressure_bara, temperature_kelvin in EXTRA_POINTS_PER_COMPOSITION_BARA_KELVIN.get(composition_name, ()): + if not is_state_supported(composition_name, temperature_kelvin): + continue + for eos_model in EOS_MODELS: + yield composition_name, pressure_bara, temperature_kelvin, eos_model diff --git a/tests/ecalc_neqsim_wrapper/compatibility/regression/reference_snapshot.json b/tests/ecalc_neqsim_wrapper/compatibility/regression/reference_snapshot.json new file mode 100644 index 0000000000..f37c831d93 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/regression/reference_snapshot.json @@ -0,0 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a/tests/ecalc_neqsim_wrapper/compatibility/regression/test_reference_snapshot.py b/tests/ecalc_neqsim_wrapper/compatibility/regression/test_reference_snapshot.py new file mode 100644 index 0000000000..5baca39d32 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/regression/test_reference_snapshot.py @@ -0,0 +1,171 @@ +"""Strict snapshot regression test for vendored NeqSim outputs.""" + +from __future__ import annotations + +import json +import math +from pathlib import Path + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid + +from ..compositions import COMPOSITIONS +from ._spec import ( + PH_FLASH_PRESSURE_RATIO, + PH_SNAPSHOT_PROPERTIES, + PROPERTY_TOLERANCES, + TP_SNAPSHOT_PROPERTIES, + iter_states, + ph_state_key, + tp_state_key, +) + +SNAPSHOT_PATH = Path(__file__).with_name("reference_snapshot.json") + + +def _load_snapshot() -> dict[str, dict[str, float]]: + if not SNAPSHOT_PATH.exists(): + pytest.fail( + f"Reference snapshot file not found: {SNAPSHOT_PATH}. " + f"Generate it with: " + f"uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot" + ) + return json.loads(SNAPSHOT_PATH.read_text()) + + +_SNAPSHOT = _load_snapshot() + + +_CASES = [ + pytest.param( + composition_name, + pressure_bara, + temperature_kelvin, + eos_model, + id=tp_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model), + ) + for composition_name, pressure_bara, temperature_kelvin, eos_model in iter_states() +] + + +def _compare(prop_name: str, current: float, expected: float) -> str | None: + """Return None if values are within tolerance, else a human-readable diff.""" + tol = PROPERTY_TOLERANCES[prop_name] + rel_tol = tol["rel_tol"] + abs_tol = tol["abs_tol"] + + if not math.isfinite(current) or not math.isfinite(expected): + if math.isnan(current) and math.isnan(expected): + return None + if current == expected: + return None + return f"{prop_name}: non-finite mismatch (current={current!r}, expected={expected!r})" + + if math.isclose(current, expected, rel_tol=rel_tol, abs_tol=abs_tol): + return None + + delta = current - expected + rel = abs(delta) / abs(expected) if expected != 0.0 else math.inf + return ( + f"{prop_name}: drift outside tolerance. " + f"current={current!r}, expected={expected!r}, " + f"delta={delta:+.3e}, rel_drift={rel:.3e} " + f"(rel_tol={rel_tol:g}, abs_tol={abs_tol:g})" + ) + + +@pytest.mark.parametrize("composition_name,pressure_bara,temperature_kelvin,eos_model", _CASES) +def test_tp_flash_matches_snapshot(composition_name, pressure_bara, temperature_kelvin, eos_model): + """TP-flash properties at every snapshotted inlet state must match the recorded + values within the per-property tolerance defined in ``_spec``.""" + key = tp_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model) + if key not in _SNAPSHOT: + pytest.fail( + f"State {key!r} is in the spec but missing from the snapshot. " + f"Regenerate with: " + f"uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot" + ) + expected = _SNAPSHOT[key] + + fluid = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=eos_model, + ) + + diffs = [] + for prop_name in TP_SNAPSHOT_PROPERTIES: + if prop_name not in expected: + diffs.append(f"{prop_name}: missing from snapshot for this state") + continue + diff = _compare(prop_name, float(getattr(fluid, prop_name)), float(expected[prop_name])) + if diff is not None: + diffs.append(diff) + + if diffs: + details = "\n ".join(diffs) + pytest.fail( + f"TP-flash snapshot drift at {key!r}:\n {details}\n\n" + f"If this drift is acceptable, regenerate the snapshot with: " + f"uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot" + ) + + +@pytest.mark.parametrize("composition_name,pressure_bara,temperature_kelvin,eos_model", _CASES) +def test_ph_flash_matches_snapshot(composition_name, pressure_bara, temperature_kelvin, eos_model): + """PH-flash outlet properties (isenthalpic compression to 1.5× inlet P) must match + the recorded values. This pins the core compressor operation across jar bumps.""" + key = ph_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model) + if key not in _SNAPSHOT: + pytest.fail( + f"PH-flash state {key!r} is in the spec but missing from the snapshot. " + f"Regenerate with: " + f"uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot" + ) + expected = _SNAPSHOT[key] + + inlet = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=eos_model, + ) + outlet = inlet.set_new_pressure_and_enthalpy( + new_pressure=pressure_bara * PH_FLASH_PRESSURE_RATIO, + new_enthalpy_joule_per_kg=inlet.enthalpy_joule_per_kg, + ) + + diffs = [] + for prop_name in PH_SNAPSHOT_PROPERTIES: + if prop_name not in expected: + diffs.append(f"{prop_name}: missing from snapshot for this state") + continue + diff = _compare(prop_name, float(getattr(outlet, prop_name)), float(expected[prop_name])) + if diff is not None: + diffs.append(diff) + + if diffs: + details = "\n ".join(diffs) + pytest.fail( + f"PH-flash snapshot drift at {key!r}:\n {details}\n\n" + f"If this drift is acceptable, regenerate the snapshot with: " + f"uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot" + ) + + +def test_snapshot_has_no_extra_states(): + """The snapshot file must not contain states that are no longer in + the spec — otherwise dead entries accumulate across spec changes.""" + expected_keys = set() + for composition_name, pressure_bara, temperature_kelvin, eos_model in iter_states(): + expected_keys.add(tp_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model)) + expected_keys.add(ph_state_key(composition_name, pressure_bara, temperature_kelvin, eos_model)) + extra = sorted(set(_SNAPSHOT) - expected_keys) + assert not extra, ( + f"Snapshot contains {len(extra)} state(s) no longer in the spec:\n " + + "\n ".join(extra) + + "\n\nRegenerate the snapshot to drop them: " + "uv run pytest tests/ecalc_neqsim_wrapper/compatibility/ --regenerate-neqsim-snapshot" + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/sanity/__init__.py b/tests/ecalc_neqsim_wrapper/compatibility/sanity/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_continuity.py b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_continuity.py new file mode 100644 index 0000000000..e96b4f5c10 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_continuity.py @@ -0,0 +1,186 @@ +"""Continuity checks along pressure and temperature trajectories.""" + +from __future__ import annotations + +import math +import statistics +from collections.abc import Callable, Sequence + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid + +from ..compositions import COMPOSITIONS, min_temperature_kelvin_for + +# Fine enough to catch isolated kappa spikes. +PRESSURE_TRAJECTORY_BARA: tuple[float, ...] = tuple( + 1.0 + i * (199.0 / 49) for i in range(50) +) # 50 points from 1 to 200 bara +PRESSURE_TRAJECTORY_TEMPERATURE_KELVIN: float = 300.0 + +TEMPERATURE_TRAJECTORY_KELVIN: tuple[float, ...] = tuple( + 240.0 + i * (140.0 / 29) for i in range(30) +) # 30 points from 240 to 380 K +TEMPERATURE_TRAJECTORY_PRESSURE_BARA: float = 20.0 + + +def _temperature_trajectory_for(composition_name: str) -> tuple[float, ...]: + floor = min_temperature_kelvin_for(composition_name) + return tuple(t for t in TEMPERATURE_TRAJECTORY_KELVIN if t >= floor) + + +def _build_property_series( + composition_name: str, + samples: Sequence[tuple[float, float]], + property_getter: Callable[[NeqsimFluid], float], +) -> tuple[list[float], list[NeqsimFluid]]: + fluids: list[NeqsimFluid] = [] + values: list[float] = [] + for pressure_bara, temperature_kelvin in samples: + fluid = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[composition_name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + ) + fluids.append(fluid) + values.append(property_getter(fluid)) + return values, fluids + + +def _assert_no_outliers( + values: Sequence[float], + *, + label: str, + composition_name: str, + sample_axis_label: str, + sample_axis_values: Sequence[float], + relative_outlier_factor: float = 5.0, +) -> None: + """An interior point may not lie more than `relative_outlier_factor`x + away (or 1/factor below) the median of its immediate neighbours. + + Catches isolated default-value spikes (e.g. kappa dropping to 1.0 between + two well-formed values) while permitting genuinely sharp property + transitions across the dew line. + """ + assert relative_outlier_factor > 1.0 + for i in range(1, len(values) - 1): + prev_value, this_value, next_value = values[i - 1], values[i], values[i + 1] + if not math.isfinite(this_value): + raise AssertionError( + f"{label}[{i}] is not finite at " + f"{composition_name} {sample_axis_label}={sample_axis_values[i]}: {this_value!r}" + ) + neighbor_median = statistics.median([prev_value, next_value]) + if neighbor_median == 0.0: + continue + ratio = this_value / neighbor_median + assert 1.0 / relative_outlier_factor <= ratio <= relative_outlier_factor, ( + f"{label} outlier at {composition_name} {sample_axis_label}={sample_axis_values[i]}: " + f"value={this_value!r}, neighbours={(prev_value, next_value)!r}, " + f"ratio={ratio!r} (limit {relative_outlier_factor}x)" + ) + + +def _assert_monotonic_increasing( + values: Sequence[float], + *, + label: str, + composition_name: str, + sample_axis_label: str, + sample_axis_values: Sequence[float], + absolute_tolerance: float = 0.0, +) -> None: + for i in range(1, len(values)): + delta = values[i] - values[i - 1] + assert delta >= -absolute_tolerance, ( + f"{label} not monotonic at {composition_name} " + f"{sample_axis_label}={sample_axis_values[i]}: " + f"{values[i - 1]!r} -> {values[i]!r} (delta={delta!r})" + ) + + +@pytest.mark.parametrize("composition_name", list(COMPOSITIONS)) +def test_pressure_trajectory_no_kappa_outliers(composition_name): + kappas, _ = _build_property_series( + composition_name, + [(p, PRESSURE_TRAJECTORY_TEMPERATURE_KELVIN) for p in PRESSURE_TRAJECTORY_BARA], + lambda f: f.kappa, + ) + _assert_no_outliers( + kappas, + label="kappa", + composition_name=composition_name, + sample_axis_label="P[bara]", + sample_axis_values=PRESSURE_TRAJECTORY_BARA, + ) + for i, value in enumerate(kappas): + assert abs(value - 1.0) > 1e-6, ( + f"default kappa at {composition_name} P={PRESSURE_TRAJECTORY_BARA[i]}: {value!r}" + ) + + +@pytest.mark.parametrize("composition_name", list(COMPOSITIONS)) +def test_pressure_trajectory_density_monotonic_in_single_phase(composition_name): + """Bulk density of a single-phase fluid must increase with pressure at fixed T. + + Restricted to the portion of the trajectory that stays single-phase + (either vapour fraction >= 0.999 or <= 1e-3 throughout the segment); + crossing the two-phase envelope introduces a physical bulk-density + transition that is not in scope here. + """ + pressures = list(PRESSURE_TRAJECTORY_BARA) + samples = [(p, PRESSURE_TRAJECTORY_TEMPERATURE_KELVIN) for p in pressures] + densities, fluids = _build_property_series(composition_name, samples, lambda f: f.density) + + # Ignore physical density jumps across the two-phase envelope. + def is_single_phase(fluid: NeqsimFluid) -> bool: + vf = fluid.vapor_fraction_molar + return vf >= 0.999 or vf <= 1e-3 + + flags = [is_single_phase(f) for f in fluids] + best_start = best_len = 0 + cur_start = 0 + for i, flag in enumerate(flags + [False]): + if not flag: + if i - cur_start > best_len: + best_len = i - cur_start + best_start = cur_start + cur_start = i + 1 + if best_len < 5: + pytest.skip(f"{composition_name}: no single-phase segment of length >=5 in pressure trajectory") + segment = densities[best_start : best_start + best_len] + segment_pressures = pressures[best_start : best_start + best_len] + _assert_monotonic_increasing( + segment, + label="density", + composition_name=composition_name, + sample_axis_label="P[bara]", + sample_axis_values=segment_pressures, + absolute_tolerance=1e-9, + ) + + +@pytest.mark.parametrize("composition_name", list(COMPOSITIONS)) +def test_temperature_trajectory_enthalpy_monotonic_increasing(composition_name): + """Specific enthalpy must increase with temperature at fixed pressure. + + Holds for both single-phase and two-phase fluids (the latent-heat + contribution along the two-phase envelope adds to the sensible + contribution; the total stays monotonic in T). + """ + trajectory = _temperature_trajectory_for(composition_name) + enthalpies, _ = _build_property_series( + composition_name, + [(TEMPERATURE_TRAJECTORY_PRESSURE_BARA, t) for t in trajectory], + lambda f: f.enthalpy_joule_per_kg, + ) + _assert_monotonic_increasing( + enthalpies, + label="enthalpy_joule_per_kg", + composition_name=composition_name, + sample_axis_label="T[K]", + sample_axis_values=trajectory, + # Tolerance for flat numerical segments. + absolute_tolerance=1.0, + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_external_references.py b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_external_references.py new file mode 100644 index 0000000000..34193f3c4d --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_external_references.py @@ -0,0 +1,132 @@ +"""External-reference checks against ideal-gas and pure-methane anchors.""" + +from __future__ import annotations + +import math + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid +from libecalc.process.fluid_stream.constants import ThermodynamicConstants +from libecalc.process.fluid_stream.fluid_model import FluidComposition + +from ..compositions import COMPOSITIONS +from ..envelope import EOS_MODELS + +R_J_PER_MOL_K = ThermodynamicConstants.R_J_PER_MOL_K + +# Low enough for ideal-gas behaviour, high enough to avoid numerical edges. +IDEAL_LIMIT_PRESSURE_BARA = 0.01 + +# Representative compositions for the ideal-gas-limit wiring check. +_IDEAL_LIMIT_COMPOSITIONS = ( + "pure_methane", + "typical_export_gas", + "co2_heavy_injection", + "c3_rich_wellstream_dry", +) + +# Cold and warm envelope ends. +IDEAL_LIMIT_TEMPERATURES_KELVIN = (280.0, 380.0) + + +def _ideal_gas_density(pressure_bara: float, temperature_kelvin: float, molar_mass_kg_per_mol: float) -> float: + """Return ρ = P·M / (R·T) in kg/m³ for the given state.""" + pressure_pa = pressure_bara * 1.0e5 + return pressure_pa * molar_mass_kg_per_mol / (R_J_PER_MOL_K * temperature_kelvin) + + +_IDEAL_LIMIT_CASES = [ + pytest.param( + name, + temperature_kelvin, + eos_model, + id=f"{name}-T{temperature_kelvin:g}K-{eos_model.name}", + ) + for name in _IDEAL_LIMIT_COMPOSITIONS + for temperature_kelvin in IDEAL_LIMIT_TEMPERATURES_KELVIN + for eos_model in EOS_MODELS +] + + +@pytest.mark.parametrize("composition_name,temperature_kelvin,eos_model", _IDEAL_LIMIT_CASES) +def test_ideal_gas_limit(composition_name, temperature_kelvin, eos_model): + """Both Z → 1 and ρ → ideal-gas reference at 0.01 bara. + + At very low pressure every real gas converges on the ideal-gas law. + Any divergence here points at the EoS, the unit conversion, or the + property wiring. + """ + composition = COMPOSITIONS[composition_name] + fluid = NeqsimFluid.create_thermo_system( + composition=composition, + pressure_bara=IDEAL_LIMIT_PRESSURE_BARA, + temperature_kelvin=temperature_kelvin, + eos_model=eos_model, + ) + + z = fluid.z + assert math.isfinite(z), ( + f"non-finite Z at {composition_name} {eos_model.name} P={IDEAL_LIMIT_PRESSURE_BARA} T={temperature_kelvin}" + ) + assert abs(z - 1.0) < 1.0e-3, ( + f"Z={z!r} deviates from ideal-gas limit by more than 0.1 % " + f"at {composition_name} {eos_model.name} " + f"P={IDEAL_LIMIT_PRESSURE_BARA} bara T={temperature_kelvin} K" + ) + + expected_density = _ideal_gas_density( + pressure_bara=IDEAL_LIMIT_PRESSURE_BARA, + temperature_kelvin=temperature_kelvin, + molar_mass_kg_per_mol=composition.molar_mass_mixture, + ) + actual_density = fluid.density + assert math.isfinite(actual_density), ( + f"non-finite density at {composition_name} {eos_model.name} " + f"P={IDEAL_LIMIT_PRESSURE_BARA} T={temperature_kelvin}" + ) + relative_error = abs(actual_density - expected_density) / expected_density + assert relative_error < 1.0e-3, ( + f"density={actual_density!r} kg/m3 deviates from ideal-gas reference " + f"{expected_density!r} kg/m3 by {relative_error:.3%} at " + f"{composition_name} {eos_model.name} " + f"P={IDEAL_LIMIT_PRESSURE_BARA} bara T={temperature_kelvin} K" + ) + + +_PURE_CH4 = FluidComposition(methane=100.0).normalized() + +# NIST WebBook methane anchors: (T [K], P [bara], ρ [kg/m³], Z). +_PURE_METHANE_ANCHORS = ( + (300.0, 1.0, 0.6435, 0.998), + (300.0, 10.0, 6.514, 0.987), +) + + +@pytest.mark.parametrize( + "temperature_kelvin,pressure_bara,density_reference,z_reference", + _PURE_METHANE_ANCHORS, + ids=[f"T{t:g}K-P{p:g}bara" for t, p, _, _ in _PURE_METHANE_ANCHORS], +) +def test_pure_methane_density_matches_nist(temperature_kelvin, pressure_bara, density_reference, z_reference): + """Pure-methane density at low-to-moderate P agrees with NIST WebBook + (Setzmann–Wagner reference EoS). A 0.5 % tolerance accommodates the + gap between the reference equation and the cubic EoS NeqSim uses.""" + fluid = NeqsimFluid.create_thermo_system( + composition=_PURE_CH4, + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + ) + actual_density = fluid.density + actual_z = fluid.z + density_relative_error = abs(actual_density - density_reference) / density_reference + z_relative_error = abs(actual_z - z_reference) / z_reference + assert density_relative_error < 5.0e-3, ( + f"pure-CH4 density={actual_density!r} kg/m³ vs NIST {density_reference} " + f"deviates by {density_relative_error:.3%} at " + f"P={pressure_bara} bara T={temperature_kelvin} K" + ) + assert z_relative_error < 5.0e-3, ( + f"pure-CH4 Z={actual_z!r} vs NIST {z_reference} deviates by " + f"{z_relative_error:.3%} at P={pressure_bara} bara T={temperature_kelvin} K" + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_sanity.py b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_sanity.py new file mode 100644 index 0000000000..cb28e26625 --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_sanity.py @@ -0,0 +1,108 @@ +"""Finite-property and physical-bound checks across the envelope.""" + +import math +from dataclasses import dataclass + +import pytest + +from ecalc_neqsim_wrapper.thermo import NeqsimFluid +from libecalc.process.fluid_stream.fluid_model import EoSModel + +from ..compositions import COMPOSITIONS, is_state_supported +from ..envelope import EOS_MODELS, high_pressure_grid + + +def _case_id(name: str, pressure_bara: float, temperature_kelvin: float, eos_model: EoSModel) -> str: + return f"{name}-P{pressure_bara:g}bara-T{temperature_kelvin:g}K-{eos_model.name}" + + +@dataclass(frozen=True) +class _Bounds: + kappa_hi: float + z_hi: float + kappa_lo: float = 1.02 + z_lo: float = 0.05 + + +_NOMINAL_BOUNDS = _Bounds(kappa_hi=2.0, z_hi=2.5) +_ELEVATED_BOUNDS = _Bounds(kappa_hi=5.0, z_hi=4.0) + +# Low/mid/high pressure × cold/mid/warm temperature. +_SANITY_NOMINAL_GRID: list[tuple[float, float]] = [(p, t) for p in (5.0, 50.0, 200.0) for t in (250.0, 300.0, 380.0)] + +# Max-speed-probe corners. +_SANITY_MAX_SPEED_PROBE_GRID: list[tuple[float, float]] = [(p, t) for p in (500.0, 2000.0) for t in (400.0, 450.0)] + + +def _build_cases(grid, bounds: _Bounds): + return [ + pytest.param( + name, + composition, + pressure_bara, + temperature_kelvin, + eos_model, + bounds, + id=_case_id(name, pressure_bara, temperature_kelvin, eos_model), + ) + for name, composition in COMPOSITIONS.items() + for pressure_bara, temperature_kelvin in grid + if is_state_supported(name, temperature_kelvin) + for eos_model in EOS_MODELS + ] + + +_ALL_CASES = ( + _build_cases(_SANITY_NOMINAL_GRID, _NOMINAL_BOUNDS) + + _build_cases(high_pressure_grid(), _ELEVATED_BOUNDS) + + _build_cases(_SANITY_MAX_SPEED_PROBE_GRID, _ELEVATED_BOUNDS) +) + + +@pytest.fixture(scope="module") +def fluid_factory(): + """Build NeqsimFluid instances; cached per (name, P, T, EoS) within the module run.""" + cache: dict[tuple[str, float, float, EoSModel], NeqsimFluid] = {} + + def factory(name: str, pressure_bara: float, temperature_kelvin: float, eos_model: EoSModel) -> NeqsimFluid: + key = (name, pressure_bara, temperature_kelvin, eos_model) + if key not in cache: + cache[key] = NeqsimFluid.create_thermo_system( + composition=COMPOSITIONS[name], + pressure_bara=pressure_bara, + temperature_kelvin=temperature_kelvin, + eos_model=eos_model, + ) + return cache[key] + + return factory + + +@pytest.mark.parametrize("name,composition,pressure_bara,temperature_kelvin,eos_model,bounds", _ALL_CASES) +def test_all_properties_finite(name, composition, pressure_bara, temperature_kelvin, eos_model, bounds, fluid_factory): + """Every property ecalc reads from NeqSim must be finite at every envelope state.""" + fluid = fluid_factory(name, pressure_bara, temperature_kelvin, eos_model) + for prop_name in ("density", "molar_mass", "z", "enthalpy_joule_per_kg", "kappa", "vapor_fraction_molar"): + value = getattr(fluid, prop_name) + assert math.isfinite(value), f"{prop_name} is not finite: {value!r}" + + +@pytest.mark.parametrize("name,composition,pressure_bara,temperature_kelvin,eos_model,bounds", _ALL_CASES) +def test_physical_bounds(name, composition, pressure_bara, temperature_kelvin, eos_model, bounds, fluid_factory): + """Properties must sit within physically plausible ranges for a hydrocarbon mixture. + + Kappa and Z bounds are relaxed for the elevated-pressure regimes where + dense-gas / supercritical roots produce higher values. The kappa lower + bound of 1.02 subsumes the default-value check: NeqSim's uninitialised + kappa is exactly 1.0 and would fail this bound. + """ + fluid = fluid_factory(name, pressure_bara, temperature_kelvin, eos_model) + assert bounds.kappa_lo < fluid.kappa < bounds.kappa_hi, ( + f"kappa={fluid.kappa!r} outside [{bounds.kappa_lo}, {bounds.kappa_hi})" + ) + assert bounds.z_lo < fluid.z < bounds.z_hi, f"z={fluid.z!r} outside ({bounds.z_lo}, {bounds.z_hi})" + assert 0.0 < fluid.density < 1500.0, f"density={fluid.density!r}" + assert 0.0 <= fluid.vapor_fraction_molar <= 1.0, f"vapor_fraction_molar={fluid.vapor_fraction_molar!r}" + assert -5e6 < fluid.enthalpy_joule_per_kg < 5e6, ( + f"enthalpy_joule_per_kg={fluid.enthalpy_joule_per_kg!r} outside plausible band" + ) diff --git a/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_temperature_floors.py b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_temperature_floors.py new file mode 100644 index 0000000000..c8ceeb33ac --- /dev/null +++ b/tests/ecalc_neqsim_wrapper/compatibility/sanity/test_temperature_floors.py @@ -0,0 +1,65 @@ +"""Structural guard for wet-composition temperature floors.""" + +from __future__ import annotations + +import pytest + +from ..behaviour.test_flash_operations import _PH_PROBE_CASES +from ..behaviour.test_phase_operations import _PHASE_EXTRACTION_CASES +from ..compositions import COMPOSITIONS, min_temperature_kelvin_for +from ..regression._spec import iter_states +from .test_sanity import _ALL_CASES as _SANITY_ALL_CASES + + +def _wet_names() -> list[str]: + return [name for name, composition in COMPOSITIONS.items() if getattr(composition, "water", 0.0) > 0.0] + + +@pytest.mark.parametrize("composition_name", _wet_names()) +def test_wet_composition_has_registered_floor(composition_name: str) -> None: + """Every wet composition must have a registered minimum temperature.""" + assert min_temperature_kelvin_for(composition_name) > float("-inf"), ( + f"{composition_name} contains water but has no entry in MIN_TEMPERATURE_KELVIN_PER_COMPOSITION" + ) + + +def _violations_from_cases(cases, *, pressure_index: int = 2, temperature_index: int = 3) -> list[str]: + """Each entry is a `pytest.param(...)` with values + `(name, composition, pressure_bara, temperature_kelvin, [eos])`.""" + violations: list[str] = [] + for case in cases: + name = case.values[0] + pressure_bara = case.values[pressure_index] + temperature_kelvin = case.values[temperature_index] + floor = min_temperature_kelvin_for(name) + if temperature_kelvin < floor: + violations.append(f"{name} at ({pressure_bara} bara, {temperature_kelvin} K), floor={floor} K") + return violations + + +def test_sanity_cases_exclude_wet_below_floor() -> None: + violations = _violations_from_cases(_SANITY_ALL_CASES) + assert not violations, "sanity cases include wet × sub-floor:\n " + "\n ".join(violations) + + +def test_phase_operations_cases_exclude_wet_below_floor() -> None: + violations = _violations_from_cases(_PHASE_EXTRACTION_CASES) + assert not violations, "behaviour.test_phase_operations cases include wet × sub-floor:\n " + "\n ".join( + violations + ) + + +def test_flash_probe_cases_exclude_wet_below_floor() -> None: + violations = _violations_from_cases(_PH_PROBE_CASES, pressure_index=1, temperature_index=2) + assert not violations, "behaviour.test_flash_operations cases include wet × sub-floor:\n " + "\n ".join( + violations + ) + + +def test_reference_snapshot_iter_excludes_wet_below_floor() -> None: + violations: list[str] = [] + for composition_name, pressure_bara, temperature_kelvin, _eos in iter_states(): + floor = min_temperature_kelvin_for(composition_name) + if temperature_kelvin < floor: + violations.append(f"{composition_name} at ({pressure_bara} bara, {temperature_kelvin} K), floor={floor} K") + assert not violations, "regression.iter_states yielded wet × sub-floor states:\n " + "\n ".join(violations)