diff --git a/pyproject.toml b/pyproject.toml index fe6281b2..e7659fd7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -81,3 +81,9 @@ exclude = ''' | tests/data )/ ''' + +[tool.pytest.ini_options] +markers = [ + "slow: marks tests as slow (deselect with '-m \"not slow\"')", +] +testpaths = ["tests"] diff --git a/src/diffpy/snmf/__init__.py b/src/diffpy/snmf/__init__.py index 9c7220bd..da8bc9b3 100644 --- a/src/diffpy/snmf/__init__.py +++ b/src/diffpy/snmf/__init__.py @@ -18,6 +18,8 @@ # package version from diffpy.snmf.version import __version__ +__all__ = ["__version__", "SNMFOptimizer"] + # silence the pyflakes syntax checker assert __version__ or True diff --git a/src/diffpy/snmf/main.py b/src/diffpy/snmf/main.py index 108fe05e..45f0be6a 100644 --- a/src/diffpy/snmf/main.py +++ b/src/diffpy/snmf/main.py @@ -1,11 +1,12 @@ import numpy as np -from snmf_class import SNMFOptimizer + +from diffpy.snmf.snmf_class import SNMFOptimizer # Example input files (not provided) -init_components_file = np.loadtxt("input/init_components.txt", dtype=float) -source_matrix_file = np.loadtxt("input/source_matrix.txt", dtype=float) -init_stretch_file = np.loadtxt("input/init_stretch.txt", dtype=float) -init_weights_file = np.loadtxt("input/init_weights.txt", dtype=float) +init_components_file = np.loadtxt("inputs/init_components.txt", dtype=float) +source_matrix_file = np.loadtxt("inputs/source_matrix.txt", dtype=float) +init_stretch_file = np.loadtxt("inputs/init_stretch.txt", dtype=float) +init_weights_file = np.loadtxt("inputs/init_weights.txt", dtype=float) my_model = SNMFOptimizer( source_matrix=source_matrix_file, diff --git a/src/diffpy/snmf/snmf_class.py b/src/diffpy/snmf/snmf_class.py index 489aabd9..83fdb041 100644 --- a/src/diffpy/snmf/snmf_class.py +++ b/src/diffpy/snmf/snmf_class.py @@ -1,9 +1,10 @@ import cvxpy as cp import numpy as np -from plotter import SNMFPlotter from scipy.optimize import minimize from scipy.sparse import coo_matrix, diags +from diffpy.snmf.plotter import SNMFPlotter + class SNMFOptimizer: """An implementation of stretched NMF (sNMF), including sparse stretched NMF. @@ -625,7 +626,7 @@ def update_stretch(self): Updates matrix A using constrained optimization (equivalent to fmincon in MATLAB). """ - # Flatten A for compatibility with the optimizer (since SciPy expects 1D input) + # Flatten A for compatibility with the optimizer (since SciPy expects 1D inputs) stretch_flat_initial = self.stretch.flatten() # Define the optimization function diff --git a/tests/inputs/test_snmf_optimizer/README b/tests/inputs/test_snmf_optimizer/README new file mode 100644 index 00000000..ef216add --- /dev/null +++ b/tests/inputs/test_snmf_optimizer/README @@ -0,0 +1,21 @@ +This test is a whole-program test of the SNMF Optimizer. It runs the optimization on known data with fixed, trusted settings, then asserts +whether the objective function is below a certain value after exactly a certain number of iterations. +It is a blunt-force instrument that can tell if a PR has completely broken things, but it will not catch regressions, and its method +of using objective function only can inadverdently validate a degenerate result. Use with caution. + +This test uses data published in: +Stretched Non-negative Matrix Factorization[J]. +Section 5.4 XRD +Tab. 7, Fig. 8 & 9 +Gu R, Rakita Y, Lan L, et al. +Stretched Non-negative Matrix Factorization[J]. +arXiv preprint arXiv:2311.15173, 2023. +and later republished as: +Gu, R., Rakita, Y., Lan, L. et al. Stretched non-negative matrix factorization. +npj Comput Mater 10, 193 (2024). https://doi.org/10.1038/s41524-024-01377-5 +Data description: +"A stoichiometric mixture of 2:1 YOCl (>98% tetragonal phase) and MgMn2O4 (spinel phase) was uniformly mixed and sealed in a quartz capillary. It was then heated in a gradient furnance, meaning that each location on the quartz tube had a different temperature31. The absolute temperatures at each point along the sample were calibrated from the lattice expansion of a known calibration material, Ni. The data went from a low temperature of 368∘C to a highest temperature of 668∘C with a total of 20 individual temperature points. Using ‘pyFAI’32, the collected 2D diffraction patterns were then cleaned by masking the beam-stop and over-bright/dead pixels, followed by an azimuthal integration to gain 1D PXRD patterns. The 1D PXRD data was then used as inputs to the different NMF algorithms." +The data was originally sourced from: +O’Nolan D, Huang G, Kamm GE, et al (2020) +A thermal-gradient approach to variable-temperature measurements resolved in space. +Journal of Applied Crystallography 53(3):662–670. diff --git a/tests/inputs/test_snmf_optimizer/init_components.txt b/tests/inputs/test_snmf_optimizer/init_components.txt new file mode 100644 index 00000000..d78b4f71 --- /dev/null +++ b/tests/inputs/test_snmf_optimizer/init_components.txt @@ -0,0 +1,1052 @@ +0.375608739265817 0.29465592608897 +0.840396951257274 0.0211675295305011 +0.83022717583555 0.841834964380908 +0.617723753188386 0.653765062580471 +0.762416352820334 0.881893990565789 +0.184325035800431 0.015716239274757 +0.465708496375726 0.853325420337449 +0.374225343677863 0.599437017873776 +0.790178911782536 0.810399186228291 +0.455318344121647 0.777296588869713 +0.539045082565057 0.112255525841752 +0.727624797983525 0.838773639232937 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b/tests/test_snmf_optimizer.py @@ -0,0 +1,48 @@ +from pathlib import Path + +import numpy as np +import pytest + +from diffpy.snmf.snmf_class import SNMFOptimizer + +DATA_DIR = Path(__file__).parent / "inputs/test_snmf_optimizer" + +# Skip the test entirely if any inputs file is missing +_required = [ + "init_components.txt", + "source_matrix.txt", + "init_stretch.txt", + "init_weights.txt", +] +_missing = [f for f in _required if not (DATA_DIR / f).exists()] +pytestmark = pytest.mark.skipif(_missing, reason=f"Missing test data files: {_missing}") + + +@pytest.fixture(scope="module") +def inputs(): + return { + "components": np.loadtxt(DATA_DIR / "init_components.txt", dtype=float), + "source": np.loadtxt(DATA_DIR / "source_matrix.txt", dtype=float), + "stretch": np.loadtxt(DATA_DIR / "init_stretch.txt", dtype=float), + "weights": np.loadtxt(DATA_DIR / "init_weights.txt", dtype=float), + } + + +@pytest.mark.slow +def test_final_objective_below_threshold(inputs): + model = SNMFOptimizer( + source_matrix=inputs["source"], + init_weights=inputs["weights"], + init_components=inputs["components"], + init_stretch=inputs["stretch"], + show_plots=False, + rho=1e12, + eta=610, + random_state=1, + min_iter=5, + max_iter=5, + ) + + # Basic sanity check and the actual assertion + assert np.isfinite(model.objective_function) + assert model.objective_function < 5e6