PySDM 3.0.0rc34__tar.gz → 3.0.0rc36__tar.gz

{pysdm-3.0.0rc34 → pysdm-3.0.0rc36}/.github/workflows/tests.yml

@@ -107,7 +107,7 @@ jobs:
       run: |
         python -m pip install pytest-cov
         python -m pytest ${{ env.pytest_options }} tests/unit_tests --cov-report=xml --cov=PySDM
-    - uses: codecov/codecov-action@v6.0.1
+    - uses: codecov/codecov-action@v7.0.0
       with:
         fail_ci_if_error: true
         verbose: true
@@ -213,7 +213,8 @@ jobs:
         test-suite:
           - "isotopes_chemistry_extraterrestrial"
           - "homogeneous_freezing"
-          - "coagulation_immersion_freezing"
+          - "coagulation"
+          - "immersion_freezing"
           - "condensation_a"
           - "condensation_b"
           - "condensation_c"
@@ -243,6 +244,8 @@ jobs:
             test-suite: "homogeneous_freezing"
           - platform: "windows-latest"
             test-suite: "homogeneous_freezing"
+          - platform: "windows-latest"
+            test-suite: "coagulation"
       fail-fast: false
     runs-on: ${{ matrix.platform }}
     timeout-minutes: ${{ startsWith(matrix.platform, 'windows-') && 35 || 30 }}

{pysdm-3.0.0rc34 → pysdm-3.0.0rc36}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pysdm
-Version: 3.0.0rc34
+Version: 3.0.0rc36
 Summary: Pythonic particle-based (super-droplet) warm-rain/aqueous-chemistry cloud microphysics package with box, parcel & 1D/2D prescribed-flow examples in Python, Julia and Matlab
 Author-email: "https://github.com/open-atmos/PySDM/graphs/contributors" <sylwester.arabas@agh.edu.pl>
 License-Expression: GPL-3.0-only
@@ -38,7 +38,7 @@ Requires-Dist: pytest; extra == "nonunit-tests"
 Requires-Dist: PySDM-examples; extra == "nonunit-tests"
 Requires-Dist: PyPartMC; extra == "nonunit-tests"
 Provides-Extra: ci-version-pins
-Requires-Dist: PyPartMC==2.0.7; extra == "ci-version-pins"
+Requires-Dist: PyPartMC==2.1.0; extra == "ci-version-pins"
 Requires-Dist: numba==0.60.0; extra == "ci-version-pins"
 Requires-Dist: numpy==1.26.4; extra == "ci-version-pins"
 Requires-Dist: scipy==1.15.0; extra == "ci-version-pins"
@@ -136,7 +136,7 @@ For development purposes, we suggest cloning the repository and installing it us
 Test-time dependencies can be installed with ``pip -e .[tests]``.
 
 PySDM examples constitute the [``PySDM-examples``](https://github.com/open-atmos/PySDM/blob/main/examples) package.
-The examples have additional dependencies listed in [``PySDM_examples`` package ``setup.py``](https://github.com/open-atmos/PySDM/blob/main/examples/setup.py) file.
+The examples have additional dependencies listed in [``PySDM_examples`` package ``pyproject.toml``](https://github.com/open-atmos/PySDM/blob/main/examples/pyproject.toml) file.
 Running the example Jupyter notebooks requires the ``PySDM_examples`` package to be installed.
 The suggested install and launch steps are:
 ```

{pysdm-3.0.0rc34 → pysdm-3.0.0rc36}/README.md

@@ -84,7 +84,7 @@ For development purposes, we suggest cloning the repository and installing it us
 Test-time dependencies can be installed with ``pip -e .[tests]``.
 
 PySDM examples constitute the [``PySDM-examples``](https://github.com/open-atmos/PySDM/blob/main/examples) package.
-The examples have additional dependencies listed in [``PySDM_examples`` package ``setup.py``](https://github.com/open-atmos/PySDM/blob/main/examples/setup.py) file.
+The examples have additional dependencies listed in [``PySDM_examples`` package ``pyproject.toml``](https://github.com/open-atmos/PySDM/blob/main/examples/pyproject.toml) file.
 Running the example Jupyter notebooks requires the ``PySDM_examples`` package to be installed.
 The suggested install and launch steps are:
 ```

{pysdm-3.0.0rc34 → pysdm-3.0.0rc36}/docs/bibliography.json

@@ -985,6 +985,10 @@
   "https://doi.org/10.48550/arXiv.2509.05536": {
     "usages": [
       "examples/PySDM_examples/Ware_et_al_2025/__init__.py",
+      "examples/PySDM_examples/Ware_et_al_2025/fig_1.ipynb",
+      "examples/PySDM_examples/Ware_et_al_2025/fig_3_4.ipynb",
+      "examples/PySDM_examples/Ware_et_al_2025/fig_5.ipynb",
+      "examples/PySDM_examples/Ware_et_al_2025/fig_6_7_8.ipynb",
       "examples/PySDM_examples/Ware_et_al_2025/fig_A1.ipynb"
     ],
     "title": "Adaptive time-stepping for the Super-Droplet Method Monte Carlo collision-coalescence scheme",

{pysdm-3.0.0rc34 → pysdm-3.0.0rc36}/docs/markdown/pysdm_landing.md

@@ -743,6 +743,8 @@ See [README.md](https://github.com/open-atmos/PySDM/tree/main/README.md)
   https://gitlab.dkrz.de/mcsnow/mcsnow/-/blob/master/src/mo_coll.f90
 - Particula (Python)
   https://github.com/uncscode/particula/blob/main/particula/dynamics/coagulation/particle_resolved_step/super_droplet_method.py
+- CM1-SDM (FORTRAN)
+  https://zenodo.org/records/18896134
 
 ### non-SDM probabilistic particle-based coagulation solvers
 

{pysdm-3.0.0rc34 → pysdm-3.0.0rc36}/examples/PySDM_examples/Arabas_et_al_2015/example_benchmark.py

@@ -54,7 +54,7 @@ def main():
         for sd in n_sd:
             settings.n_sd_per_gridbox = sd
             storage = Storage()
-            simulation = Simulation(settings, storage, None, backend)
+            simulation = Simulation(settings, storage, None, backend())
             simulation.reinit(products=[WallTime()])
             simulation.run()
             times[key].append(storage.load("wall time")[-1])

pysdm-3.0.0rc36/examples/PySDM_examples/Ware_et_al_2025/__init__.py

@@ -0,0 +1,22 @@
+"""
+SDM adaptivity example based on
+[Ware et al. 2025 (arXiv)](https://doi.org/10.48550/arXiv.2509.05536)
+
+fig_1.ipynb:
+.. include:: ./fig_1.ipynb.badges.md
+
+fig_3_4.ipynb:
+.. include:: ./fig_3_4.ipynb.badges.md
+
+fig_5.ipynb:
+.. include:: ./fig_5.ipynb.badges.md
+
+fig_6_7_8.ipynb:
+.. include:: ./fig_6_7_8.ipynb.badges.md
+
+fig_A1.ipynb:
+.. include:: ./fig_A1.ipynb.badges.md
+
+"""
+
+# pylint: disable=invalid-name

pysdm-3.0.0rc36/examples/PySDM_examples/Ware_et_al_2025/example.py

@@ -0,0 +1,252 @@
+from typing import Optional
+from packaging import version
+
+import numpy as np
+import matplotlib
+from matplotlib import pyplot
+from open_atmos_jupyter_utils import show_plot
+
+from PySDM.builder import Builder
+from PySDM.dynamics import Coalescence
+from PySDM.environments import Box
+from PySDM.products import (
+    ParticleVolumeVersusRadiusLogarithmSpectrum,
+    WallTime,
+    CollisionRateDeficitPerGridbox,
+)
+
+from PySDM import Formulae
+from PySDM.dynamics.collisions.collision_kernels import Golovin
+from PySDM.initialisation import spectra
+from PySDM.physics import si
+
+_matplotlib_version_3_3_3 = version.parse("3.3.0")
+_matplotlib_version_actual = version.parse(matplotlib.__version__)
+
+
+def error_measure(y, y_true, x):
+    # The length of each bin on a logarithmic scale.
+    dlnr = np.gradient(np.log(x))
+
+    F = np.cumsum(y * dlnr)
+    CDF_Golovin = np.cumsum(y_true * dlnr)
+
+    return np.trapz(np.abs(CDF_Golovin - F), np.log(x))
+
+
+class Settings:
+    def __init__(self: int, steps: Optional[list] = None):
+        steps = steps or [0, 1200, 2400, 3600]
+        self.formulae = Formulae()
+        self.n_sd = 2**13
+        self.n_part = 2**23 / si.metre**3
+        self.X0 = self.formulae.trivia.volume(radius=30.531 * si.micrometres)
+        self.dv = 1e6 * si.metres**3
+        self.norm_factor = self.n_part * self.dv
+        self.rho = 1000 * si.kilogram / si.metre**3
+        self.dt = 1 * si.seconds
+        self.adaptive = False
+        self.steps = steps
+        self.kernel = Golovin(b=1.5e3 / si.second)
+        self.spectrum = spectra.Exponential(norm_factor=self.norm_factor, scale=self.X0)
+        self.radius_bins_edges = np.logspace(
+            np.log10(10 * si.um), np.log10(5e3 * si.um), num=128, endpoint=True
+        )
+
+    @property
+    def output_steps(self):
+        return [int(step / self.dt) for step in self.steps]
+
+
+class SpectrumColors:
+    def __init__(self, begining="#2cbdfe", end="#b317b1"):
+        self.b = begining
+        self.e = end
+
+    def __call__(self, value: float):
+        bR, bG, bB = int(self.b[1:3], 16), int(self.b[3:5], 16), int(self.b[5:7], 16)
+        eR, eG, eB = int(self.e[1:3], 16), int(self.e[3:5], 16), int(self.e[5:7], 16)
+        R = bR + int((eR - bR) * value)
+        G = bG + int((eG - bG) * value)
+        B = bB + int((eB - bB) * value)
+        result = f"#{hex(R)[2:4]}{hex(G)[2:4]}{hex(B)[2:4]}"
+        return result
+
+
+class SpectrumPlotter:
+    def __init__(self, settings, title=None, grid=True, legend=True, log_base=10):
+        self.settings = settings
+        self.format = "pdf"
+        self.colors = SpectrumColors()
+        self.smooth = False
+        self.smooth_scope = 2
+        self.legend = legend
+        self.grid = grid
+        self.title = title
+        self.xlabel = "particle radius [µm]"
+        self.ylabel = "dm/dlnr [g/m^3/(unit dr/r)]"
+        self.log_base = log_base
+        self._ax = None
+        self.finished = False
+
+    @property
+    def ax(self):
+        return self._ax or pyplot.gca()
+
+    @ax.setter
+    def ax(self, value):
+        self._ax = value
+
+    def finish(self):
+        if self.finished:
+            return
+        self.finished = True
+        if self.grid:
+            self.ax.grid()
+
+        base_arg = {
+            "base"
+            + (
+                "x" if _matplotlib_version_actual < _matplotlib_version_3_3_3 else ""
+            ): self.log_base
+        }
+        if self.title is not None:
+            self.ax.set_title(self.title)
+        self.ax.set_xscale("log", **base_arg)
+        self.ax.set_xlabel(self.xlabel)
+        self.ax.set_ylabel(self.ylabel)
+        if self.legend:
+            self.ax.legend()
+
+    def show(self):
+        self.finish()
+        pyplot.tight_layout()
+        show_plot()
+
+    def save(self, file):
+        self.finish()
+        pyplot.savefig(file, format=self.format)
+
+    def plot(
+        self, spectrum, t, label=None, color=None, title=None, add_error_to_label=False
+    ):
+        error = self.plot_analytic_solution(self.settings, t, spectrum, title)
+        if label is not None and add_error_to_label:
+            label += f" error={error:.4g}"
+        self.plot_data(self.settings, t, spectrum, label, color)
+        return error
+
+    def plot_analytic_solution(self, settings, t, spectrum, title):
+        if t == 0:
+            analytic_solution = settings.spectrum.size_distribution
+        else:
+
+            def analytic_solution(x):
+                return settings.norm_factor * settings.kernel.analytic_solution(
+                    x=x, t=t, x_0=settings.X0, N_0=settings.n_part
+                )
+
+        volume_bins_edges = self.settings.formulae.trivia.volume(
+            settings.radius_bins_edges
+        )
+        dm = np.diff(volume_bins_edges)
+        dr = np.diff(settings.radius_bins_edges)
+
+        pdf_m_x = volume_bins_edges[:-1] + dm / 2
+        pdf_m_y = analytic_solution(pdf_m_x)
+
+        pdf_r_x = settings.radius_bins_edges[:-1] + dr / 2
+        pdf_r_y = pdf_m_y * dm / dr * pdf_r_x
+
+        x = pdf_r_x * si.metres / si.micrometres
+        y_true = (
+            pdf_r_y
+            * self.settings.formulae.trivia.volume(radius=pdf_r_x)
+            * settings.rho
+            / settings.dv
+            * si.kilograms
+            / si.grams
+        )
+
+        self.ax.plot(x, y_true, color="black")
+
+        if spectrum is not None:
+            y = spectrum * si.kilograms / si.grams
+            error = error_measure(y, y_true, x)
+            self.title = (
+                title or f"error measure: {error:.2f}"
+            )  # TODO #327 relative error
+            return error
+        return None
+
+    def plot_data(self, settings, t, spectrum, label, color):
+        if self.smooth:
+            scope = self.smooth_scope
+            if t != 0:
+                new = np.copy(spectrum)
+                for _ in range(2):
+                    for i in range(scope, len(spectrum) - scope):
+                        new[i] = np.mean(spectrum[i - scope : i + scope + 1])
+                    scope = 1
+                    for i in range(scope, len(spectrum) - scope):
+                        spectrum[i] = np.mean(new[i - scope : i + scope + 1])
+
+            x = settings.radius_bins_edges[:-scope]
+            dx = np.diff(x)
+            self.ax.plot(
+                (x[:-1] + dx / 2) * si.metres / si.micrometres,
+                spectrum[:-scope] * si.kilograms / si.grams,
+                label=label or f"t = {t}s",
+                color=color
+                or self.colors(t / (self.settings.output_steps[-1] * self.settings.dt)),
+            )
+        else:
+            self.ax.step(
+                settings.radius_bins_edges[:-1] * si.metres / si.micrometres,
+                spectrum * si.kilograms / si.grams,
+                where="post",
+                label=label or f"t = {t}s",
+                color=color
+                or self.colors(t / (self.settings.output_steps[-1] * self.settings.dt)),
+            )
+
+
+def run(settings, backend, observers=(), sampling_method="deterministic"):
+    builder = Builder(
+        n_sd=settings.n_sd,
+        backend=backend,
+        environment=Box(dv=settings.dv, dt=settings.dt),
+        dynamics=(
+            Coalescence(collision_kernel=settings.kernel, adaptive=settings.adaptive),
+        ),
+    )
+    builder.particulator.environment["rhod"] = 1.0
+    attributes = {}
+    sampling = settings.sampling
+    attributes["volume"], attributes["multiplicity"] = getattr(
+        sampling, f"sample_{sampling_method}"
+    )(settings.n_sd, backend=backend)
+    products = (
+        ParticleVolumeVersusRadiusLogarithmSpectrum(
+            settings.radius_bins_edges, name="dv/dlnr"
+        ),
+        WallTime(),
+        CollisionRateDeficitPerGridbox(name="deficit"),
+    )
+    particulator = builder.build(attributes, products)
+
+    for observer in observers:
+        particulator.observers.append(observer)
+
+    vals = {}
+    deficit = 0
+    particulator.products["wall time"].reset()
+    for step in settings.output_steps:
+        particulator.run(step - particulator.n_steps)
+        vals[step] = particulator.products["dv/dlnr"].get()[0]
+        vals[step][:] *= settings.rho
+        deficit += particulator.products["deficit"].get()
+    deficit = deficit / len(settings.output_steps)
+
+    exec_time = particulator.products["wall time"].get()
+    return vals, exec_time, deficit