diff --git a/.codecov.yml b/.codecov.yml index 5a94096..4af5eb2 100644 --- a/.codecov.yml +++ b/.codecov.yml @@ -1,14 +1,14 @@ coverage: status: - project: # more options at https://docs.codecov.com/docs/commit-status + project: # more options at https://docs.codecov.com/docs/commit-status default: target: auto # use the coverage from the base commit, fail if coverage is lower - threshold: 0% # allow the coverage to drop by + threshold: 0% # allow the coverage to drop by comment: layout: " diff, flags, files" behavior: default require_changes: false - require_base: false # [true :: must have a base report to post] - require_head: false # [true :: must have a head report to post] + require_base: false # [true :: must have a base report to post] + require_head: false # [true :: must have a head report to post] hide_project_coverage: false # [true :: only show coverage on the git diff aka patch coverage] diff --git a/.flake8 b/.flake8 index 2d2cb16..04d2d0b 100644 --- a/.flake8 +++ b/.flake8 @@ -1,3 +1,5 @@ +# As of now, flake8 does not natively support configuration via pyproject.toml +# https://github.com/microsoft/vscode-flake8/issues/135 [flake8] exclude = .git, diff --git a/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md new file mode 100644 index 0000000..1099d86 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md @@ -0,0 +1,15 @@ +### What problem does this PR address? + + + +### What should the reviewer(s) do? + + + + diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml index 10de58f..ecfc6d9 100644 --- a/.github/workflows/build-wheel-release-upload.yml +++ b/.github/workflows/build-wheel-release-upload.yml @@ -4,13 +4,15 @@ on: workflow_dispatch: push: tags: - - '*' # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml + - "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml jobs: release: - uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 + uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 with: project: diffpy.nmf_mapping + c_extension: false + maintainer_GITHUB_username: sbillinge secrets: PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index 8c98d1d..94983af 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -3,10 +3,10 @@ name: Check for News on: pull_request_target: branches: - - main + - main jobs: - build: - uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 + check-news-item: + uses: scikit-package/release-scripts/.github/workflows/_check-news-item.yml@v0 with: project: diffpy.nmf_mapping diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index 0d5edd8..8754757 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -11,8 +11,8 @@ on: workflow_dispatch: jobs: - coverage: - uses: Billingegroup/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 + matrix-coverage: + uses: scikit-package/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 with: project: diffpy.nmf_mapping c_extension: false diff --git a/.github/workflows/publish-docs-on-release.yml b/.github/workflows/publish-docs-on-release.yml new file mode 100644 index 0000000..799cb60 --- /dev/null +++ b/.github/workflows/publish-docs-on-release.yml @@ -0,0 +1,12 @@ +name: Deploy Documentation on Release + +on: + workflow_dispatch: + +jobs: + docs: + uses: scikit-package/release-scripts/.github/workflows/_publish-docs-on-release.yml@v0 + with: + project: diffpy.nmf_mapping + c_extension: false + headless: false diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index 766a79d..6de41f3 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -1,15 +1,12 @@ name: Tests on PR on: - push: - branches: - - main pull_request: workflow_dispatch: jobs: - validate: - uses: Billingegroup/release-scripts/.github/workflows/_tests-on-pr.yml@v0 + tests-on-pr: + uses: scikit-package/release-scripts/.github/workflows/_tests-on-pr.yml@v0 with: project: diffpy.nmf_mapping c_extension: false diff --git a/.gitignore b/.gitignore index a25212e..90d4ef7 100644 --- a/.gitignore +++ b/.gitignore @@ -10,6 +10,7 @@ __pycache__/ .Python env/ build/ +_build/ develop-eggs/ dist/ downloads/ diff --git a/.isort.cfg b/.isort.cfg index e0926f4..7ce0fb1 100644 --- a/.isort.cfg +++ b/.isort.cfg @@ -1,4 +1,5 @@ [settings] +# Keep import statement below line_length character limit line_length = 115 multi_line_output = 3 include_trailing_comma = True diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 9cf0556..0e4a84d 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,14 +1,14 @@ default_language_version: - python: python3 + python: python3 ci: - autofix_commit_msg: | - [pre-commit.ci] auto fixes from pre-commit hooks - autofix_prs: true - autoupdate_branch: 'pre-commit-autoupdate' - autoupdate_commit_msg: '[pre-commit.ci] pre-commit autoupdate' - autoupdate_schedule: monthly - skip: [no-commit-to-branch] - submodules: false + autofix_commit_msg: | + [pre-commit.ci] auto fixes from pre-commit hooks + autofix_prs: true + autoupdate_branch: "pre-commit-autoupdate" + autoupdate_commit_msg: "[pre-commit.ci] pre-commit autoupdate" + autoupdate_schedule: monthly + skip: [no-commit-to-branch] + submodules: false repos: - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.6.0 @@ -47,6 +47,20 @@ repos: - repo: https://github.com/codespell-project/codespell rev: v2.3.0 hooks: - - id: codespell - additional_dependencies: - - tomli + - id: codespell + additional_dependencies: + - tomli + # prettier - multi formatter for .json, .yml, and .md files + - repo: https://github.com/pre-commit/mirrors-prettier + rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8 + hooks: + - id: prettier + additional_dependencies: + - "prettier@^3.2.4" + # docformatter - PEP 257 compliant docstring formatter + - repo: https://github.com/s-weigand/docformatter + rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c + hooks: + - id: docformatter + additional_dependencies: [tomli] + args: [--in-place, --config, ./pyproject.toml] diff --git a/pyproject.toml b/pyproject.toml index c906f67..6094416 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,13 +6,13 @@ build-backend = "setuptools.build_meta" name = "diffpy.nmf_mapping" dynamic=['version', 'dependencies'] authors = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, + { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, ] maintainers = [ - { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, + { name="Simon J.L. Billinge group", email="sb2896@columbia.edu" }, ] description = "Python package for running NMF analysis on PDF and XRD data." -keywords = ['"diffpy"', '"PDF"', '"NMF"'] +keywords = ['diffpy', 'PDF', 'NMF'] readme = "README.rst" requires-python = ">=3.11, <3.14" classifiers = [ @@ -42,9 +42,6 @@ template = "{tag}" dev_template = "{tag}" dirty_template = "{tag}" -[project.scripts] -snmf = "diffpy.nmf_mapping.main:main" - [tool.setuptools.packages.find] where = ["src"] # list of folders that contain the packages (["."] by default) include = ["*"] # package names should match these glob patterns (["*"] by default) @@ -59,8 +56,13 @@ exclude-file = ".codespell/ignore_lines.txt" ignore-words = ".codespell/ignore_words.txt" skip = "*.cif,*.dat" +[tool.docformatter] +recursive = true +wrap-summaries = 72 +wrap-descriptions = 72 + [tool.black] -line-length = 115 +line-length = 79 include = '\.pyi?$' exclude = ''' /( diff --git a/requirements/build.txt b/requirements/build.txt deleted file mode 100644 index e69de29..0000000 diff --git a/requirements/docs.txt b/requirements/docs.txt index ab17b1c..5f34c6e 100644 --- a/requirements/docs.txt +++ b/requirements/docs.txt @@ -1,4 +1,5 @@ sphinx sphinx_rtd_theme +sphinx-copybutton doctr m2r diff --git a/src/__init__.py b/src/__init__.py index 736037d..1b4d571 100644 --- a/src/__init__.py +++ b/src/__init__.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """nmf_mapping - tools for performing NMF on PDF and XRD data.""" diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index 58c58be..32ecc75 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2024 The Trustees of Columbia University in the City of New York. +# (c) 2024-2025 The Trustees of Columbia University in the City of New York. # All rights reserved. # # File coded by: Billinge Group members and community contributors. @@ -12,7 +12,6 @@ # See LICENSE.rst for license information. # ############################################################################## - """Blank namespace package for module diffpy.""" diff --git a/src/diffpy/nmf_mapping/__init__.py b/src/diffpy/nmf_mapping/__init__.py index 031f6ef..c6eb4f6 100644 --- a/src/diffpy/nmf_mapping/__init__.py +++ b/src/diffpy/nmf_mapping/__init__.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2024 The Trustees of Columbia University in the City of New York. +# (c) 2024-2025 The Trustees of Columbia University in the City of New York. # All rights reserved. # # File coded by: Billinge Group members and community contributors. @@ -12,11 +12,10 @@ # See LICENSE.rst for license information. # ############################################################################## - """Python package for running NMF analysis on PDF and XRD data.""" # package version -from diffpy.nmf_mapping.version import __version__ +from diffpy.nmf_mapping.version import __version__ # noqa # silence the pyflakes syntax checker assert __version__ or True diff --git a/src/diffpy/nmf_mapping/main.py b/src/diffpy/nmf_mapping/main.py index 639e624..dd6071a 100644 --- a/src/diffpy/nmf_mapping/main.py +++ b/src/diffpy/nmf_mapping/main.py @@ -19,10 +19,9 @@ def boolean_string(s): def main(args=None): - """ - Parses directory argument supplied by user and conducts NMF decomposition - analysis (computes NMF decomposition and shows the weights over time). - """ + """Parses directory argument supplied by user and conducts NMF + decomposition analysis (computes NMF decomposition and shows the + weights over time).""" _BANNER = """ This is a package which takes a directory of 1D diffraction files @@ -39,13 +38,17 @@ def main(args=None): def tup(s): if not isinstance(s, str): - raise TypeError("Input must be a string of two integers separated by a comma.") + raise TypeError( + "Input must be a string of two integers separated by a comma." + ) try: l, h = map(int, s.split(",")) return l, h except ValueError: - raise ValueError("Input must be two integers separated by a comma (e.g., '1,5')") + raise ValueError( + "Input must be two integers separated by a comma (e.g., '1,5')" + ) # args parser.add_argument( @@ -95,7 +98,9 @@ def tup(s): "--xrd", default=False, type=boolean_string, - help="whether to look for .xy files rather than .gr files\n" "default: False\n" "e.g. --xrd True", + help="whether to look for .xy files rather than .gr files\n" + "default: False\n" + "e.g. --xrd True", ) parser.add_argument( "--x_units", @@ -103,7 +108,9 @@ def tup(s): type=str, choices=["twotheta", "q"], required="--xrd" in sys.argv, - help="x axis units for XRD data\n" "default: None\n" "e.g. --x_units twotheta", + help="x axis units for XRD data\n" + "default: None\n" + "e.g. --x_units twotheta", ) parser.add_argument( "--xrange", @@ -153,7 +160,9 @@ def tup(s): print(f"Number of components: {len(df_components.columns)}") - fig1 = nmf.component_plot(df_components, args1.xrd, args1.x_units, args1.show) + fig1 = nmf.component_plot( + df_components, args1.xrd, args1.x_units, args1.show + ) fig2 = nmf.component_ratio_plot(df_component_weight_timeseries, args1.show) fig3 = nmf.reconstruction_error_plot(df_reconstruction_error, args1.show) if args1.pca_thresh: @@ -162,10 +171,18 @@ def tup(s): if args1.save_files: if not os.path.exists(os.path.join(os.getcwd(), "nmf_result")): os.mkdir(os.path.join(os.getcwd(), "nmf_result")) - output_fn = datetime.fromtimestamp(time.time()).strftime("%Y%m%d%H%M%S%f") - df_components.to_json(os.path.join(os.getcwd(), "nmf_result", "x_index_vs_y_col_components.json")) + output_fn = datetime.fromtimestamp(time.time()).strftime( + "%Y%m%d%H%M%S%f" + ) + df_components.to_json( + os.path.join( + os.getcwd(), "nmf_result", "x_index_vs_y_col_components.json" + ) + ) df_component_weight_timeseries.to_json( - os.path.join(os.getcwd(), "nmf_result", "component_index_vs_pratio_col.json") + os.path.join( + os.getcwd(), "nmf_result", "component_index_vs_pratio_col.json" + ) ) df_component_weight_timeseries.to_csv( os.path.join( @@ -179,27 +196,47 @@ def tup(s): mode="a", ) df_reconstruction_error.to_json( - os.path.join(os.getcwd(), "nmf_result", "component_index_vs_RE_value.json") + os.path.join( + os.getcwd(), "nmf_result", "component_index_vs_RE_value.json" + ) + ) + plot_file1 = os.path.join( + os.getcwd(), "nmf_result", output_fn + "comp_plot.png" + ) + plot_file2 = os.path.join( + os.getcwd(), "nmf_result", output_fn + "ratio_plot.png" + ) + plot_file3 = os.path.join( + os.getcwd(), "nmf_result", output_fn + "loss_plot.png" ) - plot_file1 = os.path.join(os.getcwd(), "nmf_result", output_fn + "comp_plot.png") - plot_file2 = os.path.join(os.getcwd(), "nmf_result", output_fn + "ratio_plot.png") - plot_file3 = os.path.join(os.getcwd(), "nmf_result", output_fn + "loss_plot.png") if args1.pca_thresh: - plot_file7 = os.path.join(os.getcwd(), "nmf_result", output_fn + "pca_var_plot.png") + plot_file7 = os.path.join( + os.getcwd(), "nmf_result", output_fn + "pca_var_plot.png" + ) plot_file4 = os.path.splitext(plot_file1)[0] + ".pdf" plot_file5 = os.path.splitext(plot_file2)[0] + ".pdf" plot_file6 = os.path.splitext(plot_file3)[0] + ".pdf" if args1.pca_thresh: plot_file8 = os.path.splitext(plot_file7)[0] + ".pdf" - txt_file = os.path.join(os.getcwd(), "nmf_result", output_fn + "_meta" + ".txt") + txt_file = os.path.join( + os.getcwd(), "nmf_result", output_fn + "_meta" + ".txt" + ) with open(txt_file, "w+") as fi: fi.write("NMF Analysis\n\n") - fi.write(f"{len(df_component_weight_timeseries.columns)} files uploaded for analysis.\n\n") + fi.write( + f"{len(df_component_weight_timeseries.columns)} files uploaded for analysis.\n\n" + ) fi.write(f"The selected active r ranges are: {args1.xrange} \n\n") fi.write("Thesholding:\n") - fi.write(f"\tThe input component threshold was: {args1.threshold}\n") - fi.write(f"\tThe input improvement threshold was: {args1.improve_thresh}\n") - fi.write(f"\tThe input # of iterations to run was: {args1.n_iter}\n") + fi.write( + f"\tThe input component threshold was: {args1.threshold}\n" + ) + fi.write( + f"\tThe input improvement threshold was: {args1.improve_thresh}\n" + ) + fi.write( + f"\tThe input # of iterations to run was: {args1.n_iter}\n" + ) fi.write(f"\tWas PCA thresholding used?: {args1.pca_thresh}\n") fi.write(f"{len(df_components.columns)} components were extracted") @@ -215,7 +252,9 @@ def tup(s): fig4.savefig(plot_file8) columns = df_components.columns for i, col in enumerate(columns): - data = np.column_stack([df_components.index.to_list(), df_components[col].to_list()]) + data = np.column_stack( + [df_components.index.to_list(), df_components[col].to_list()] + ) if args1.xrd: np.savetxt( @@ -238,7 +277,8 @@ def tup(s): output_fn + f"_comp{i}" + ".cgr", ), data, - header=f"NMF Generated PDF\nSource: nmfMapping\n" f"Date: {output_fn}\nr g", + header=f"NMF Generated PDF\nSource: nmfMapping\n" + f"Date: {output_fn}\nr g", fmt="%s", ) diff --git a/src/diffpy/nmf_mapping/nmf_mapping_code.py b/src/diffpy/nmf_mapping/nmf_mapping_code.py index 638abd4..f36e2f4 100644 --- a/src/diffpy/nmf_mapping/nmf_mapping_code.py +++ b/src/diffpy/nmf_mapping/nmf_mapping_code.py @@ -36,9 +36,8 @@ def natural_keys_file_name(text): def load_data(dir, xrd=False): - """ - Takes a directory and selects out the .gr or .xy or .xye files. Loads these files - into a 3D numpy array. + """Takes a directory and selects out the .gr or .xy or .xye files. + Loads these files into a 3D numpy array. Parameters ---------- @@ -81,7 +80,9 @@ def load_data(dir, xrd=False): x = new_dat[:, 0] y = new_dat[:, 1] if len(x) != len(x_set) or not all(x == x_set): - f = interpolate.interp1d(x, y, bounds_error=False, fill_value="extrapolate") + f = interpolate.interp1d( + x, y, bounds_error=False, fill_value="extrapolate" + ) data_arr[i][:, 1] = f(x_set) data_arr[i][:, 0] = x_set else: @@ -106,11 +107,10 @@ def NMF_decomposition( n_iter=None, pca_thresh=None, ): - """ - Takes a 3D array of PDFs and returns the structurally significant - components present in all of the PDFs (or XRD) provided in r vs gr format, - as well as the ratio of each in the data list, as well as the - reconstruction error found in the first 10 components regardless + """Takes a 3D array of PDFs and returns the structurally significant + components present in all of the PDFs (or XRD) provided in r vs gr + format, as well as the ratio of each in the data list, as well as + the reconstruction error found in the first 10 components regardless of the threshold. Parameters @@ -152,7 +152,8 @@ def NMF_decomposition( else: df_list.append( x_vs_y_df_preprocess[ - (x_vs_y_df_preprocess.index >= x_low) & (x_vs_y_df_preprocess.index <= x_high) + (x_vs_y_df_preprocess.index >= x_low) + & (x_vs_y_df_preprocess.index <= x_high) ] ) x_vs_y_df = pd.concat(df_list) @@ -175,7 +176,9 @@ def NMF_decomposition( pca.fit(x_vs_y_df.to_numpy().T) pca_number_components = len(pca.components_) pca_explained_variance = pca.explained_variance_ratio_ - df_explained_var_ratio = pd.DataFrame(pd.Series(pca_explained_variance)) + df_explained_var_ratio = pd.DataFrame( + pd.Series(pca_explained_variance) + ) df_explained_var_ratio.index = df_explained_var_ratio.index + 1 sweeping_grid = range(1, max_comp + 1, 1) for i in sweeping_grid: @@ -188,7 +191,9 @@ def NMF_decomposition( if thresh is None: if improve_thresh is not None: if improve_thresh > 1 or improve_thresh < 0: - raise ValueError("Invalid improvement threshold ratio. Must be between 0 and 1.") + raise ValueError( + "Invalid improvement threshold ratio. Must be between 0 and 1." + ) thresh = nmf_ncomp_selection(nmf_loss, rtol=improve_thresh) elif pca_thresh: thresh = pca_number_components @@ -211,7 +216,9 @@ def NMF_decomposition( nmf_weight /= nmf_weight.sum(1)[:, np.newaxis] nmf_weight = nmf_weight.T nmf_weight = np.array([nmf_weight[s, :] for s in range(n_comp)]) - df_component_weight_timeseries = pd.DataFrame(nmf_weight, index=range(n_comp)) + df_component_weight_timeseries = pd.DataFrame( + nmf_weight, index=range(n_comp) + ) if pca_thresh: return ( @@ -228,9 +235,9 @@ def NMF_decomposition( def component_plot(df_components, xrd=False, x_units=None, show=True): - """ - Takes a dataframe containing the NMF components as columns and x index, - Returns a matplotlib figure representing the constituent component plot + """Takes a dataframe containing the NMF components as columns and x + index, Returns a matplotlib figure representing the constituent + component plot. Parameters ---------- @@ -247,7 +254,6 @@ def component_plot(df_components, xrd=False, x_units=None, show=True): ------- fig: matplotlib figure figure on absolute scale - """ df = df_components.copy() @@ -284,10 +290,10 @@ def component_plot(df_components, xrd=False, x_units=None, show=True): def component_ratio_plot(df_component_weight_timeseries, show=True): - """ - Takes a pandas df with the index representing the components and the columns - representing the different experiments, the values being the weight. - Returns a matplotlib figure of the component ratio across the files provided. + """Takes a pandas df with the index representing the components and + the columns representing the different experiments, the values being + the weight. Returns a matplotlib figure of the component ratio + across the files provided. Parameters ---------- @@ -300,7 +306,6 @@ def component_ratio_plot(df_component_weight_timeseries, show=True): ------- fig: matplotlib figure figure on absolute scale - """ df = df_component_weight_timeseries.copy() @@ -321,10 +326,9 @@ def component_ratio_plot(df_component_weight_timeseries, show=True): def reconstruction_error_plot(df_reconstruction_error, show=True): - """ - Takes a pandas df with one column representing the reconstruction error and - an index of the phase component. Returns a matplotlib figure of the - reconstruction error plot. + """Takes a pandas df with one column representing the reconstruction + error and an index of the phase component. Returns a matplotlib + figure of the reconstruction error plot. Parameters ---------- @@ -337,7 +341,6 @@ def reconstruction_error_plot(df_reconstruction_error, show=True): ------- fig: matplotlib figure figure on absolute scale with removed files - """ df = df_reconstruction_error.copy() @@ -360,10 +363,9 @@ def reconstruction_error_plot(df_reconstruction_error, show=True): def explained_variance_plot(df_explained_var_ratio, show=True): - """ - Takes a pandas df with one column representing the reconstruction error and - an index of the phase component. Returns a matplotlib figure of the - reconstruction error plot. + """Takes a pandas df with one column representing the reconstruction + error and an index of the phase component. Returns a matplotlib + figure of the reconstruction error plot. Parameters ---------- @@ -376,7 +378,6 @@ def explained_variance_plot(df_explained_var_ratio, show=True): ------- fig: matplotlib figure figure on absolute scale with removed files - """ df = df_explained_var_ratio.copy() @@ -416,10 +417,14 @@ def nmf_ncomp_selection(loss, rtol=None): rtol = 1e-2 (inds,) = np.where(imp_ratio <= rtol) if not list(inds): - print("Improvement ratio of 1E-2 not met. Inspect data and impose manual cutoff") + print( + "Improvement ratio of 1E-2 not met. Inspect data and impose manual cutoff" + ) len(loss) return starting_len if not list(inds): - print(f"Improvement ratio of {rtol} not met. Inspect data and impose manual cutoff") + print( + f"Improvement ratio of {rtol} not met. Inspect data and impose manual cutoff" + ) return starting_len return inds[0] + 1 diff --git a/src/diffpy/nmf_mapping/version.py b/src/diffpy/nmf_mapping/version.py index 0991a0b..fd17c35 100644 --- a/src/diffpy/nmf_mapping/version.py +++ b/src/diffpy/nmf_mapping/version.py @@ -1,18 +1,17 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2024 The Trustees of Columbia University in the City of New York. +# (c) 2024-2025 The Trustees of Columbia University in the City of New York. # All rights reserved. # # File coded by: Billinge Group members and community contributors. # # See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.nmf_mapping/graphs/contributors +# https://github.com/diffpy/diffpy.nmf_mapping/graphs/contributors # noqa: E501 # # See LICENSE.rst for license information. # ############################################################################## - """Definition of __version__.""" # We do not use the other three variables, but can be added back if needed. diff --git a/src/diffpy/version.py b/src/diffpy/version.py index 45c8a92..2020328 100644 --- a/src/diffpy/version.py +++ b/src/diffpy/version.py @@ -12,7 +12,6 @@ # See LICENSE.txt for license information. # ############################################################################## - """Definition of __version__ and __date__ for diffpy.nmf_mapping.""" __id__ = "$Id$" @@ -23,6 +22,8 @@ __version__ = get_distribution("diffpy.nmf_mapping").version # we assume that tag_date was used and __version__ ends in YYYYMMDD -__date__ = __version__[-8:-4] + "-" + __version__[-4:-2] + "-" + __version__[-2:] +__date__ = ( + __version__[-8:-4] + "-" + __version__[-4:-2] + "-" + __version__[-2:] +) # End of file diff --git a/tests/output/output_1/component_index_vs_RE_value.json b/tests/output/output_1/component_index_vs_RE_value.json index 851a5d9..8dfa8e7 100644 --- a/tests/output/output_1/component_index_vs_RE_value.json +++ b/tests/output/output_1/component_index_vs_RE_value.json @@ -1 +1,14 @@ -{"0":{"1":297.2320764418,"2":99.3169152025,"3":0.1930209752,"4":0.1930209752,"5":0.1930209752,"6":0.1930209752,"7":0.1930209752,"8":0.1930209752,"9":0.1930209752,"10":0.1930209752}} +{ + "0": { + "1": 297.2320764418, + "2": 99.3169152025, + "3": 0.1930209752, + "4": 0.1930209752, + "5": 0.1930209752, + "6": 0.1930209752, + "7": 0.1930209752, + "8": 0.1930209752, + "9": 0.1930209752, + "10": 0.1930209752 + } +} diff --git a/tests/output/output_1/component_index_vs_pratio_col.json b/tests/output/output_1/component_index_vs_pratio_col.json index cb11cbc..61e2b46 100644 --- a/tests/output/output_1/component_index_vs_pratio_col.json +++ b/tests/output/output_1/component_index_vs_pratio_col.json @@ -1 +1,52 @@ 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+ "15.0": 0.1748452477 + } +} diff --git a/tests/test_NMF_analysis_code.py b/tests/test_NMF_analysis_code.py index b4151fa..cf31dd0 100644 --- a/tests/test_NMF_analysis_code.py +++ b/tests/test_NMF_analysis_code.py @@ -24,8 +24,9 @@ @pytest.fixture(scope="session") def temp_dir(): - """A test fixture that creates and destroys tes outputs in a temporary - directory. + """A test fixture that creates and destroys tes outputs in a + temporary directory. + This will yield the path to the directory. """ cwd = os.getcwd() diff --git a/tests/test_load_data.py b/tests/test_load_data.py index 8c2f6a3..6ef96c4 100644 --- a/tests/test_load_data.py +++ b/tests/test_load_data.py @@ -13,9 +13,19 @@ def test_load_data(): bfto_dir = os.path.join(dir, "data/synthetic_r_vs_gr") bfto_expected_filenames = np.array([f"synthetic{i}" for i in range(50)]) loaded_filenames = nmf.load_data(bfto_dir)[1] - assert np.testing.assert_array_equal(loaded_filenames, bfto_expected_filenames) is None + assert ( + np.testing.assert_array_equal( + loaded_filenames, bfto_expected_filenames + ) + is None + ) # make sure interpolation to same r-grid is working diff_r_grid_dir = os.path.join(dir, "data", "different_r_grid") diff_r_grid_arr = nmf.load_data(diff_r_grid_dir)[0] - assert np.testing.assert_array_equal(diff_r_grid_arr[0][:, 0], diff_r_grid_arr[1][:, 0]) is None + assert ( + np.testing.assert_array_equal( + diff_r_grid_arr[0][:, 0], diff_r_grid_arr[1][:, 0] + ) + is None + ) diff --git a/tests/test_version.py b/tests/test_version.py index 8513431..f9d0038 100644 --- a/tests/test_version.py +++ b/tests/test_version.py @@ -1,9 +1,10 @@ -"""Unit tests for __version__.py""" +"""Unit tests for __version__.py.""" -import diffpy.nmf_mapping +import diffpy.nmf_mapping # noqa def test_package_version(): - """Ensure the package version is defined and not set to the initial placeholder.""" + """Ensure the package version is defined and not set to the initial + placeholder.""" assert hasattr(diffpy.nmf_mapping, "__version__") assert diffpy.nmf_mapping.__version__ != "0.0.0"