diff --git a/.github/workflows/code-quality.yml b/.github/workflows/code-quality.yml index 6453e3c..087adad 100644 --- a/.github/workflows/code-quality.yml +++ b/.github/workflows/code-quality.yml @@ -9,22 +9,16 @@ jobs: - name: Check out repository uses: actions/checkout@v4 - - name: Get dependencies cache key - id: dependencies-cache-key - run: echo "hash=$(md5sum pyproject.toml | awk '{print $1}')" >> $GITHUB_OUTPUT - - - name: Setup rye - uses: eifinger/setup-rye@v4 + - name: Install the latest version of uv + uses: astral-sh/setup-uv@v7 with: - enable-cache: true - version: '0.39.0' - cache-prefix: ${{ steps.dependencies-cache-key.outputs.hash }} + enable-cache: false - name: Formatting - run: rye fmt --check + run: uv run ruff format --check . - name: Linting - run: rye lint + run: uv run ruff check . - name: Static type checks (pyright) run: make pyright \ No newline at end of file diff --git a/.github/workflows/pytest.yml b/.github/workflows/pytest.yml index 08bb537..ff2ab2e 100644 --- a/.github/workflows/pytest.yml +++ b/.github/workflows/pytest.yml @@ -8,15 +8,10 @@ jobs: steps: - name: Check out repository uses: actions/checkout@v4 - - name: Get dependencies cache key - id: dependencies-cache-key - run: echo "hash=$(md5sum pyproject.toml | awk '{print $1}')" >> $GITHUB_OUTPUT - - name: Setup rye - uses: eifinger/setup-rye@v4 + - name: Install the latest version of uv + uses: astral-sh/setup-uv@v7 with: - enable-cache: true - version: '0.39.0' - cache-prefix: ${{ steps.dependencies-cache-key.outputs.hash }} + enable-cache: false - name: Run tests run: make coverage.xml - name: Upload coverage to Codecov diff --git a/makefile b/makefile index 31154a6..531ff50 100644 --- a/makefile +++ b/makefile @@ -3,16 +3,16 @@ all: test test: .venv - rye run pytest -s -v -x + uv run pytest -s -v -x .venv: - rye sync + uv sync coverage.xml: .venv - rye run pytest --junitxml=junit.xml --cov=valentbind --cov-report xml:coverage.xml + uv run pytest --junitxml=junit.xml --cov=valentbind --cov-report xml:coverage.xml pyright: .venv - rye run pyright valentbind + uv run pyright valentbind clean: rm -rf coverage.xml diff --git a/pyproject.toml b/pyproject.toml index 47af477..1d1b848 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,28 +6,26 @@ authors = [ { name = "Aaron Meyer", email = "ameyer@ucla.edu" } ] dependencies = [ - "numpy>=1.26", + "numpy>=2.3", "scipy>=1.12", - "jax>=0.4", - "jaxlib>=0.4", - "jaxopt>=0.8", + "jax>=0.8", + "optimistix>=0.0.11", ] readme = "README.md" -requires-python = ">= 3.10" +requires-python = ">= 3.11" [build-system] requires = ["hatchling"] build-backend = "hatchling.build" -[tool.rye] -managed = true -dev-dependencies = [ +[dependency-groups] +dev = [ "pytest>=8.0", - "pytest-cov>=5.0", + "pytest-cov>=6.0", "pyright>=1.1", "pandas>=2.2.2", "seaborn>=0.13.2", - "matplotlib>=3.9.2", + "matplotlib>=3.10", ] [tool.hatch.metadata] diff --git a/requirements-dev.lock b/requirements-dev.lock deleted file mode 100644 index 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b/valentbind/model.py index d8d95f0..f6f8f62 100644 --- a/valentbind/model.py +++ b/valentbind/model.py @@ -6,23 +6,21 @@ import jax.numpy as jnp import numpy as np import numpy.typing as npt -from jaxopt import ScipyRootFinding +import optimistix as opt from scipy.special import binom jax.config.update("jax_enable_x64", True) -def Req_polyfc( - Phisum: float, Rtot: npt.ArrayLike, L0: float, KxStar: float, f, A: jnp.ndarray -): +def Req_polyfc(Phisum: jnp.ndarray, args: tuple): """Mass balance. Transformation to account for bounds.""" + Rtot, L0, KxStar, f, A = args Req = Rtot / (1.0 + L0 * f * A * (1 + Phisum) ** (f - 1)) return Phisum - jnp.dot(A * KxStar, Req.T) -def Req_polyc( - Req, Rtot: npt.ArrayLike, L0: float, KxStar, Cplx, Ctheta, Kav: npt.ArrayLike -) -> npt.ArrayLike: +def Req_polyc(Req, args: tuple) -> npt.ArrayLike: + Rtot, L0, KxStar, Cplx, Ctheta, Kav = args Psi = Req * Kav * KxStar Psirs = Psi.sum(axis=1).reshape(-1, 1) + 1 Psinorm = Psi / Psirs @@ -83,10 +81,11 @@ def polyfc( A = jnp.dot(LigC.T, Kav) # Find Phisum by fixed point iteration - lsq = ScipyRootFinding(method="lm", optimality_fun=Req_polyfc, tol=1e-12) - lsq = lsq.run(jnp.zeros(1), Rtot, L0, KxStar, f, A) - assert lsq.state.success, "Failure in rootfinding. " + str(lsq) - Phisum = lsq.params[0] + solver = opt.Newton(rtol=1e-9, atol=1e-9) + result = opt.root_find( + Req_polyfc, solver, y0=jnp.zeros(1), args=(Rtot, L0, KxStar, f, A), throw=True + ) + Phisum = result.value[0] Lbound = L0 / KxStar * ((1 + Phisum) ** f - 1) Rbound = L0 / KxStar * f * Phisum * (1 + Phisum) ** (f - 1) @@ -106,10 +105,11 @@ def polyfc( def Req_solve(func, Rtot, *args): """Run least squares regression to calculate the Req vector.""" - lsq = ScipyRootFinding(method="lm", optimality_fun=func, tol=1e-10) - lsq = lsq.run(jnp.zeros_like(Rtot), Rtot, *args) - assert lsq.state.success, "Failure in rootfinding. " + str(lsq) - return lsq.params + solver = opt.Newton(rtol=1e-9, atol=1e-9) + result = opt.root_find( + func, solver, y0=jnp.zeros_like(Rtot), args=(Rtot, *args), throw=True + ) + return result.value def polyc(