From a20d3121c9b8c0386a7201d7a1bb374dbb058531 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Fri, 27 Jun 2025 12:16:20 -0700 Subject: [PATCH 01/30] skpkg: apply black to all files in the project dir --- .github/ISSUE_TEMPLATE/release_checklist.md | 31 +++-- doc/source/conf.py | 18 ++- src/__init__.py | 3 +- src/diffpy/nmf_mapping/main.py | 146 +++++++++++++++----- src/diffpy/nmf_mapping/nmf_mapping_code.py | 54 ++++++-- src/diffpy/version.py | 7 +- tests/test_NMF_analysis_code.py | 6 +- tests/test_load_data.py | 14 +- tests/test_version.py | 3 +- 9 files changed, 212 insertions(+), 70 deletions(-) diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md index 0f56027..6107962 100644 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -6,30 +6,41 @@ labels: "release" assignees: "" --- -### PyPI/GitHub release checklist: +### PyPI/GitHub rc-release preparation checklist: - [ ] All PRs/issues attached to the release are merged. - [ ] All the badges on the README are passing. - [ ] License information is verified as correct. If you are unsure, please comment below. - [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are - missing), tutorials, and other human written text is up-to-date with any changes in the code. -- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) are updated. + missing), tutorials, and other human-written text is up-to-date with any changes in the code. +- [ ] Installation instructions in the README, documentation, and the website are updated. - [ ] Successfully run any tutorial examples or do functional testing with the latest Python version. - [ ] Grammar and writing quality are checked (no typos). +- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release. -Please mention @sbillinge here when you are ready for PyPI/GitHub release. Include any additional comments necessary, such as -version information and details about the pre-release here: +Please tag the maintainer (e.g., @username) in the comment here when you are ready for the PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here: -### conda-forge release checklist: +### PyPI/GitHub full-release preparation checklist: - +- [ ] Create a new conda environment and install the rc from PyPI (`pip install ==??`) +- [ ] License information on PyPI is correct. +- [ ] Docs are deployed successfully to `https:///`. +- [ ] Successfully run all tests, tutorial examples or do functional testing. +Please let the maintainer know that all checks are done and the package is ready for full release. + +### conda-forge release preparation checklist: + + + +- [ ] Ensure that the full release has appeared on PyPI successfully. - [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock. -- [ ] All relevant issues in the feedstock are addressed in the release PR. +- [ ] Close any open issues on the feedstock. Reach out to the maintainer if you have questions. +- [ ] Tag the maintainer for conda-forge release. ### Post-release checklist -- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments. -- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures. +- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments. +- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures. diff --git a/doc/source/conf.py b/doc/source/conf.py index 287c517..4245ea3 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -221,7 +221,13 @@ # (source start file, target name, title, # author, documentclass [howto, manual, or own class]). latex_documents = [ - ("index", "diffpy.nmf_mapping.tex", "diffpy.nmf_mapping Documentation", ab_authors, "manual"), + ( + "index", + "diffpy.nmf_mapping.tex", + "diffpy.nmf_mapping Documentation", + ab_authors, + "manual", + ), ] # The name of an image file (relative to this directory) to place at the top of @@ -249,7 +255,15 @@ # One entry per manual page. List of tuples # (source start file, name, description, authors, manual section). -man_pages = [("index", "diffpy.nmf_mapping", "diffpy.nmf_mapping Documentation", ab_authors, 1)] +man_pages = [ + ( + "index", + "diffpy.nmf_mapping", + "diffpy.nmf_mapping Documentation", + ab_authors, + 1, + ) +] # If true, show URL addresses after external links. # man_show_urls = False diff --git a/src/__init__.py b/src/__init__.py index 521e31a..736037d 100644 --- a/src/__init__.py +++ b/src/__init__.py @@ -13,8 +13,7 @@ # ############################################################################## -"""nmf_mapping - tools for performing NMF on PDF and XRD data. -""" +"""nmf_mapping - tools for performing NMF on PDF and XRD data.""" __import__("pkg_resources").declare_namespace(__name__) diff --git a/src/diffpy/nmf_mapping/main.py b/src/diffpy/nmf_mapping/main.py index 06daff0..69aa27e 100644 --- a/src/diffpy/nmf_mapping/main.py +++ b/src/diffpy/nmf_mapping/main.py @@ -31,21 +31,32 @@ def main(args=None): as well as the reconstruction error as a fxn of component """ - parser = ArgumentParser(prog="nmf_mapping", description=_BANNER, formatter_class=RawTextHelpFormatter) + parser = ArgumentParser( + prog="nmf_mapping", + description=_BANNER, + formatter_class=RawTextHelpFormatter, + ) 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( - "directory", default=None, type=str, help="a directory of PDFs to calculate NMF decomposition" + "directory", + default=None, + type=str, + help="a directory of PDFs to calculate NMF decomposition", ) group = parser.add_mutually_exclusive_group() parser.add_argument( @@ -88,7 +99,9 @@ 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", @@ -96,7 +109,9 @@ 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", @@ -105,25 +120,37 @@ def tup(s): nargs="*", help="the x-range over which to calculate NMF, can be multiple ranges (e.g. --xrange 5,10 12,15)", ) - parser.add_argument("--show", default=True, type=boolean_string, help="whether to show the plot") + parser.add_argument( + "--show", + default=True, + type=boolean_string, + help="whether to show the plot", + ) args0 = Namespace() args1, _ = parser.parse_known_args(args, namespace=args0) input_list, data_list = nmf.load_data(args1.directory, args1.xrd) if args1.pca_thresh: - df_components, df_component_weight_timeseries, df_reconstruction_error, df_explained_var_ratio = ( - nmf.NMF_decomposition( - input_list, - args1.xrange, - args1.threshold, - additional_comp=False, - improve_thresh=args1.improve_thresh, - n_iter=args1.n_iter, - pca_thresh=args1.pca_thresh, - ) + ( + df_components, + df_component_weight_timeseries, + df_reconstruction_error, + df_explained_var_ratio, + ) = nmf.NMF_decomposition( + input_list, + args1.xrange, + args1.threshold, + additional_comp=False, + improve_thresh=args1.improve_thresh, + n_iter=args1.n_iter, + pca_thresh=args1.pca_thresh, ) else: - df_components, df_component_weight_timeseries, df_reconstruction_error = nmf.NMF_decomposition( + ( + df_components, + df_component_weight_timeseries, + df_reconstruction_error, + ) = nmf.NMF_decomposition( input_list, args1.xrange, args1.threshold, @@ -134,7 +161,9 @@ 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: @@ -143,40 +172,72 @@ 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(os.getcwd(), "nmf_result", output_fn + "component_row_pratio_col.txt"), + os.path.join( + os.getcwd(), + "nmf_result", + output_fn + "component_row_pratio_col.txt", + ), header=None, index=False, sep=" ", 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") @@ -192,11 +253,17 @@ 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( - os.path.join(os.getcwd(), "nmf_result", output_fn + f"_comp{i}" + ".xy"), + os.path.join( + os.getcwd(), + "nmf_result", + output_fn + f"_comp{i}" + ".xy", + ), data, header=f"NMF Generated XRD\nSource = nmfMapping\n" f"Date = {output_fn}\n{args1.x_units} Intensity\n", @@ -205,9 +272,14 @@ def tup(s): ) else: np.savetxt( - os.path.join(os.getcwd(), "nmf_result", output_fn + f"_comp{i}" + ".cgr"), + os.path.join( + os.getcwd(), + "nmf_result", + 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 3c73ebf..2bcf9e2 100644 --- a/src/diffpy/nmf_mapping/nmf_mapping_code.py +++ b/src/diffpy/nmf_mapping/nmf_mapping_code.py @@ -81,7 +81,9 @@ 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: @@ -98,7 +100,13 @@ def load_data(dir, xrd=False): # TODO Add regularization on the frobenius norm in order to prevent creation of an excessive number of components def NMF_decomposition( - data_arr, x_range=None, thresh=None, additional_comp=False, improve_thresh=None, n_iter=None, pca_thresh=None + data_arr, + x_range=None, + thresh=None, + additional_comp=False, + improve_thresh=None, + n_iter=None, + pca_thresh=None, ): """ Takes a 3D array of PDFs and returns the structurally significant @@ -146,7 +154,8 @@ 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) @@ -169,7 +178,9 @@ 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: @@ -182,7 +193,9 @@ 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 @@ -205,11 +218,22 @@ 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 df_components, df_component_weight_timeseries, df_reconstruction_error, df_explained_var_ratio - return df_components, df_component_weight_timeseries, df_reconstruction_error + return ( + df_components, + df_component_weight_timeseries, + df_reconstruction_error, + df_explained_var_ratio, + ) + return ( + df_components, + df_component_weight_timeseries, + df_reconstruction_error, + ) def component_plot(df_components, xrd=False, x_units=None, show=True): @@ -244,7 +268,11 @@ def component_plot(df_components, xrd=False, x_units=None, show=True): shift = max_range # seq to align with input phase for i, s in enumerate(data_list): - ax.plot(df.index.to_numpy(dtype=np.single), df[s].to_numpy() + i * shift, label=s) + ax.plot( + df.index.to_numpy(dtype=np.single), + df[s].to_numpy() + i * shift, + label=s, + ) ax.legend(loc="best") if xrd: if x_units == "twotheta" or x_units == "ttheta": @@ -397,10 +425,14 @@ 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/version.py b/src/diffpy/version.py index 2200d1c..c3bac34 100644 --- a/src/diffpy/version.py +++ b/src/diffpy/version.py @@ -13,8 +13,7 @@ # ############################################################################## -"""Definition of __version__ and __date__ for diffpy.nmf_mapping. -""" +"""Definition of __version__ and __date__ for diffpy.nmf_mapping.""" __id__ = "$Id$" @@ -24,6 +23,8 @@ __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/test_NMF_analysis_code.py b/tests/test_NMF_analysis_code.py index 971ca95..b4151fa 100644 --- a/tests/test_NMF_analysis_code.py +++ b/tests/test_NMF_analysis_code.py @@ -14,7 +14,11 @@ test_map = [ ([data_dir, "--xrange", "5,10"], "output_1", "Number of components: 3\n"), ([data_dir], "output_2", "Number of components: 3\n"), - ([data_dir, "--xrange", "5,10", "12,15"], "output_3", "Number of components: 3\n"), + ( + [data_dir, "--xrange", "5,10", "12,15"], + "output_3", + "Number of components: 3\n", + ), ] 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 1167910..8513431 100644 --- a/tests/test_version.py +++ b/tests/test_version.py @@ -1,5 +1,4 @@ -"""Unit tests for __version__.py -""" +"""Unit tests for __version__.py""" import diffpy.nmf_mapping From 1eb4bd60f8ee7ca3062338568d1a11df60f96876 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 27 Jun 2025 23:05:03 +0000 Subject: [PATCH 02/30] [pre-commit.ci] auto fixes from pre-commit hooks --- src/diffpy/nmf_mapping/main.py | 81 ++++++---------------- src/diffpy/nmf_mapping/nmf_mapping_code.py | 27 ++------ src/diffpy/version.py | 4 +- tests/test_load_data.py | 14 +--- 4 files changed, 30 insertions(+), 96 deletions(-) diff --git a/src/diffpy/nmf_mapping/main.py b/src/diffpy/nmf_mapping/main.py index 69aa27e..639e624 100644 --- a/src/diffpy/nmf_mapping/main.py +++ b/src/diffpy/nmf_mapping/main.py @@ -39,17 +39,13 @@ 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( @@ -99,9 +95,7 @@ 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", @@ -109,9 +103,7 @@ 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", @@ -161,9 +153,7 @@ 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: @@ -172,18 +162,10 @@ 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( @@ -197,47 +179,27 @@ def tup(s): mode="a", ) df_reconstruction_error.to_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" + 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") 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") @@ -253,9 +215,7 @@ 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( @@ -278,8 +238,7 @@ 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 2bcf9e2..638abd4 100644 --- a/src/diffpy/nmf_mapping/nmf_mapping_code.py +++ b/src/diffpy/nmf_mapping/nmf_mapping_code.py @@ -81,9 +81,7 @@ 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: @@ -154,8 +152,7 @@ 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) @@ -178,9 +175,7 @@ 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: @@ -193,9 +188,7 @@ 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 @@ -218,9 +211,7 @@ 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 ( @@ -425,14 +416,10 @@ 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/version.py b/src/diffpy/version.py index c3bac34..45c8a92 100644 --- a/src/diffpy/version.py +++ b/src/diffpy/version.py @@ -23,8 +23,6 @@ __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/test_load_data.py b/tests/test_load_data.py index 6ef96c4..8c2f6a3 100644 --- a/tests/test_load_data.py +++ b/tests/test_load_data.py @@ -13,19 +13,9 @@ 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 From 38ad8f0896f51439cdb20d9512b8cac9ca251f30 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 10:14:20 -0700 Subject: [PATCH 03/30] skpkg: apply pre-commit to project directory with no manual edits Signed-off-by: Dasun Abeykoon --- .flake8 | 2 ++ .isort.cfg | 1 + .pre-commit-config.yaml | 38 ++++++++++++++++++++++++++------------ 3 files changed, 29 insertions(+), 12 deletions(-) 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/.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] From 8af0b8a8543d53aa5f1fae4ee5fcf2d0ffeb25fe Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 10:31:18 -0700 Subject: [PATCH 04/30] skpkg: migrate src directory Signed-off-by: Dasun Abeykoon --- src/diffpy/__init__.py | 3 +- src/diffpy/nmf_mapping/__init__.py | 5 ++- src/diffpy/nmf_mapping/main.py | 7 ++-- src/diffpy/nmf_mapping/nmf_mapping_code.py | 39 +++++++++------------- src/diffpy/nmf_mapping/version.py | 5 ++- 5 files changed, 24 insertions(+), 35 deletions(-) diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index 58c58be..aba88e9 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) 2025 The Trustees of Columbia University in the City of New York. # All rights reserved. # # File coded by: Billinge Group members and community contributors. @@ -13,6 +13,7 @@ # ############################################################################## + """Blank namespace package for module diffpy.""" diff --git a/src/diffpy/nmf_mapping/__init__.py b/src/diffpy/nmf_mapping/__init__.py index 031f6ef..6e3c01f 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) 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..ce5bcdc 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 diff --git a/src/diffpy/nmf_mapping/nmf_mapping_code.py b/src/diffpy/nmf_mapping/nmf_mapping_code.py index 638abd4..6536a30 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 ---------- @@ -106,12 +105,11 @@ def NMF_decomposition( n_iter=None, pca_thresh=None, ): - """ - Takes a 3D array of PDFs and returns the structurally significant + """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. + reconstruction error found in the first 10 components regardless of the + threshold. Parameters ---------- @@ -228,9 +226,8 @@ 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 +244,6 @@ 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 +280,10 @@ 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 +296,6 @@ def component_ratio_plot(df_component_weight_timeseries, show=True): ------- fig: matplotlib figure figure on absolute scale - """ df = df_component_weight_timeseries.copy() @@ -321,9 +316,8 @@ 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 + """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 +331,6 @@ def reconstruction_error_plot(df_reconstruction_error, show=True): ------- fig: matplotlib figure figure on absolute scale with removed files - """ df = df_reconstruction_error.copy() @@ -360,9 +353,8 @@ 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 + """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 +368,6 @@ 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() diff --git a/src/diffpy/nmf_mapping/version.py b/src/diffpy/nmf_mapping/version.py index 0991a0b..dc2d4e4 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) 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. From 99e21594b99351a5f98dace89fb7cb1c0268c004 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 10:33:22 -0700 Subject: [PATCH 05/30] skpkg: migrate tests directory Signed-off-by: Dasun Abeykoon --- .../output_1/component_index_vs_RE_value.json | 15 +- .../component_index_vs_pratio_col.json | 53 +- .../output_1/x_index_vs_y_col_components.json | 1512 ++++- .../output_2/component_index_vs_RE_value.json | 15 +- .../component_index_vs_pratio_col.json | 53 +- .../output_2/x_index_vs_y_col_components.json | 5559 ++++++++++++++++- .../output_3/component_index_vs_RE_value.json | 15 +- .../component_index_vs_pratio_col.json | 53 +- .../output_3/x_index_vs_y_col_components.json | 2415 ++++++- tests/test_NMF_analysis_code.py | 1 + tests/test_version.py | 7 +- 11 files changed, 9686 insertions(+), 12 deletions(-) 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..0496ae4 100644 --- a/tests/test_NMF_analysis_code.py +++ b/tests/test_NMF_analysis_code.py @@ -26,6 +26,7 @@ def temp_dir(): """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_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" From 3fce456e3ae115e32230a64787113b7f05bc8426 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 10:36:05 -0700 Subject: [PATCH 06/30] skpkg: list dependancies in requirements directory Signed-off-by: Dasun Abeykoon --- requirements/build.txt | 0 requirements/docs.txt | 1 + 2 files changed, 1 insertion(+) delete mode 100644 requirements/build.txt 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 From 1d6b491c2b12c2a50f9b3b13006744516d24577b Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 11:27:36 -0700 Subject: [PATCH 07/30] skpkg: add CI and issue/PR templates Signed-off-by: Dasun Abeykoon --- .../pull_request_template.md | 15 +++++++++++++++ .github/workflows/build-wheel-release-upload.yml | 6 ++++-- .github/workflows/check-news-item.yml | 6 +++--- .../matrix-and-codecov-on-merge-to-main.yml | 4 ++-- .github/workflows/publish-docs-on-release.yml | 12 ++++++++++++ .github/workflows/tests-on-pr.yml | 7 ++----- .gitignore | 8 +------- 7 files changed, 39 insertions(+), 19 deletions(-) create mode 100644 .github/PULL_REQUEST_TEMPLATE/pull_request_template.md create mode 100644 .github/workflows/publish-docs-on-release.yml 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..099e294 100644 --- a/.gitignore +++ b/.gitignore @@ -10,6 +10,7 @@ __pycache__/ .Python env/ build/ +_build/ develop-eggs/ dist/ downloads/ @@ -90,10 +91,3 @@ target/ # Ipython Notebook .ipynb_checkpoints - -# version information -setup.cfg -/src/diffpy/*/version.cfg - -# Rever -rever/ From 1637ed5bad879e733eab360f73a333684b1d6846 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 11:28:19 -0700 Subject: [PATCH 08/30] skpkg: add pyproject.toml Signed-off-by: Dasun Abeykoon --- pyproject.toml | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) 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 = ''' /( From 20b3ffc9e6a030cd64a79a64ed55894882dc8d1e Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 11:36:53 -0700 Subject: [PATCH 09/30] Chore: upadate copyright year Signed-off-by: Dasun Abeykoon --- src/diffpy/__init__.py | 2 +- src/diffpy/nmf_mapping/__init__.py | 2 +- src/diffpy/nmf_mapping/main.py | 85 ++++++++++++++++------ src/diffpy/nmf_mapping/nmf_mapping_code.py | 64 +++++++++------- src/diffpy/nmf_mapping/version.py | 2 +- src/diffpy/version.py | 4 +- 6 files changed, 108 insertions(+), 51 deletions(-) diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index aba88e9..af5fce3 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2025 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. diff --git a/src/diffpy/nmf_mapping/__init__.py b/src/diffpy/nmf_mapping/__init__.py index 6e3c01f..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) 2025 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. diff --git a/src/diffpy/nmf_mapping/main.py b/src/diffpy/nmf_mapping/main.py index ce5bcdc..dd6071a 100644 --- a/src/diffpy/nmf_mapping/main.py +++ b/src/diffpy/nmf_mapping/main.py @@ -20,8 +20,8 @@ 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).""" + decomposition analysis (computes NMF decomposition and shows the + weights over time).""" _BANNER = """ This is a package which takes a directory of 1D diffraction files @@ -38,13 +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( @@ -94,7 +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", @@ -102,7 +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", @@ -152,7 +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: @@ -161,10 +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( @@ -178,27 +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") @@ -214,7 +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( @@ -237,7 +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 6536a30..f36e2f4 100644 --- a/src/diffpy/nmf_mapping/nmf_mapping_code.py +++ b/src/diffpy/nmf_mapping/nmf_mapping_code.py @@ -36,8 +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 ---------- @@ -80,7 +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: @@ -106,10 +108,10 @@ def NMF_decomposition( 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 of the - threshold. + 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 ---------- @@ -150,7 +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) @@ -173,7 +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: @@ -186,7 +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 @@ -209,7 +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 ( @@ -226,8 +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 ---------- @@ -280,10 +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 ---------- @@ -316,9 +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 ---------- @@ -353,9 +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 ---------- @@ -407,10 +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 dc2d4e4..fd17c35 100644 --- a/src/diffpy/nmf_mapping/version.py +++ b/src/diffpy/nmf_mapping/version.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# (c) 2025 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. diff --git a/src/diffpy/version.py b/src/diffpy/version.py index 45c8a92..c3bac34 100644 --- a/src/diffpy/version.py +++ b/src/diffpy/version.py @@ -23,6 +23,8 @@ __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 From dbd01bb9c2f21d5591d9c7c442f46ebccef6b2c9 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 28 Jun 2025 11:41:11 -0700 Subject: [PATCH 10/30] chore: revert unnecessary .gitignore changes Signed-off-by: Dasun Abeykoon --- .gitignore | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/.gitignore b/.gitignore index 099e294..90d4ef7 100644 --- a/.gitignore +++ b/.gitignore @@ -91,3 +91,10 @@ target/ # Ipython Notebook .ipynb_checkpoints + +# version information +setup.cfg +/src/diffpy/*/version.cfg + +# Rever +rever/ From d142d51ca6bc9b9e571d1d9bfadb97c2472e17c2 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sat, 28 Jun 2025 18:41:36 +0000 Subject: [PATCH 11/30] [pre-commit.ci] auto fixes from pre-commit hooks --- .codecov.yml | 8 ++++---- src/__init__.py | 1 - src/diffpy/__init__.py | 2 -- src/diffpy/version.py | 1 - tests/test_NMF_analysis_code.py | 4 ++-- tests/test_load_data.py | 14 ++++++++++++-- 6 files changed, 18 insertions(+), 12 deletions(-) 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/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 af5fce3..32ecc75 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -12,8 +12,6 @@ # See LICENSE.rst for license information. # ############################################################################## - - """Blank namespace package for module diffpy.""" diff --git a/src/diffpy/version.py b/src/diffpy/version.py index c3bac34..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__ = "$Id$" diff --git a/tests/test_NMF_analysis_code.py b/tests/test_NMF_analysis_code.py index 0496ae4..cf31dd0 100644 --- a/tests/test_NMF_analysis_code.py +++ b/tests/test_NMF_analysis_code.py @@ -24,8 +24,8 @@ @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. """ 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 + ) From 456a24d57bc43cfedf613c64d4c1d06fcb681e94 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 30 Jun 2025 22:56:17 -0400 Subject: [PATCH 12/30] fix: specify the amount of components using threshold arguement for tests Signed-off-by: Dasun Abeykoon --- tests/test_NMF_analysis_code.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/tests/test_NMF_analysis_code.py b/tests/test_NMF_analysis_code.py index cf31dd0..ffae798 100644 --- a/tests/test_NMF_analysis_code.py +++ b/tests/test_NMF_analysis_code.py @@ -12,10 +12,14 @@ data_dir = os.path.join(dir, "data/synthetic_r_vs_gr") test_map = [ - ([data_dir, "--xrange", "5,10"], "output_1", "Number of components: 3\n"), - ([data_dir], "output_2", "Number of components: 3\n"), ( - [data_dir, "--xrange", "5,10", "12,15"], + [data_dir, "--xrange", "5,10", "--threshold", "3"], + "output_1", + "Number of components: 3\n", + ), + ([data_dir, "--threshold", "3"], "output_2", "Number of components: 3\n"), + ( + [data_dir, "--xrange", "5,10", "12,15", "--threshold", "3"], "output_3", "Number of components: 3\n", ), From eebca9f681fbe17a59625ce634e721251867db69 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 30 Jun 2025 23:12:33 -0400 Subject: [PATCH 13/30] fix: add tests/outputs directory to end-of-file-fixer and prettier hooks Signed-off-by: Dasun Abeykoon --- .pre-commit-config.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0e4a84d..8b3f3d1 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -15,6 +15,7 @@ repos: hooks: - id: check-yaml - id: end-of-file-fixer + exclude: ^tests/output/ - id: trailing-whitespace - id: check-case-conflict - id: check-merge-conflict @@ -55,6 +56,7 @@ repos: rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8 hooks: - id: prettier + exclude: ^tests/output/ additional_dependencies: - "prettier@^3.2.4" # docformatter - PEP 257 compliant docstring formatter From 0d244b279126750ab518fcf437e7a36ecddafaa8 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Tue, 1 Jul 2025 00:00:17 -0400 Subject: [PATCH 14/30] move actual desired test output to realOutput dir Signed-off-by: Dasun Abeykoon --- .../output_1/component_index_vs_RE_value.json | 14 + .../component_index_vs_pratio_col.json | 52 + .../output_1/x_index_vs_y_col_components.json | 1511 +++++ .../output_2/component_index_vs_RE_value.json | 14 + .../component_index_vs_pratio_col.json | 52 + .../output_2/x_index_vs_y_col_components.json | 5558 +++++++++++++++++ .../output_3/component_index_vs_RE_value.json | 14 + .../component_index_vs_pratio_col.json | 52 + .../output_3/x_index_vs_y_col_components.json | 2414 +++++++ 9 files changed, 9681 insertions(+) create mode 100644 tests/realOutput/output_1/component_index_vs_RE_value.json create mode 100644 tests/realOutput/output_1/component_index_vs_pratio_col.json create mode 100644 tests/realOutput/output_1/x_index_vs_y_col_components.json create mode 100644 tests/realOutput/output_2/component_index_vs_RE_value.json create mode 100644 tests/realOutput/output_2/component_index_vs_pratio_col.json create mode 100644 tests/realOutput/output_2/x_index_vs_y_col_components.json create mode 100644 tests/realOutput/output_3/component_index_vs_RE_value.json create mode 100644 tests/realOutput/output_3/component_index_vs_pratio_col.json create mode 100644 tests/realOutput/output_3/x_index_vs_y_col_components.json diff --git a/tests/realOutput/output_1/component_index_vs_RE_value.json b/tests/realOutput/output_1/component_index_vs_RE_value.json new file mode 100644 index 0000000..8dfa8e7 --- /dev/null +++ b/tests/realOutput/output_1/component_index_vs_RE_value.json @@ -0,0 +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 + } +} diff --git a/tests/realOutput/output_1/component_index_vs_pratio_col.json b/tests/realOutput/output_1/component_index_vs_pratio_col.json new file mode 100644 index 0000000..61e2b46 --- /dev/null +++ b/tests/realOutput/output_1/component_index_vs_pratio_col.json @@ -0,0 +1,52 @@ +{ + "0": { "0": 0.1012347369, "1": 0.0761357385, "2": 0.8226295245 }, + "1": { "0": 0.1010235873, "1": 0.0779591956, "2": 0.8210172171 }, + "2": { "0": 0.0994416662, "1": 0.0916204305, "2": 0.8089379033 }, + "3": { "0": 0.0887636744, "1": 0.1838339774, "2": 0.7274023482 }, + "4": { "0": 0.0474476951, "1": 0.5411997046, "2": 0.4113526004 }, + "5": { "0": 0.0087175609, "1": 0.8962651575, "2": 0.0950172816 }, + "6": { "0": 0.0010510094, "1": 0.9857832857, "2": 0.0131657049 }, + "7": { "0": 0.0037712798, "1": 0.9949611562, "2": 0.0012675641 }, + "8": { "0": 0.0098830598, "1": 0.9901169402, "2": 0.0 }, + "9": { "0": 0.0189903523, "1": 0.9810096477, "2": 0.0 }, + "10": { "0": 0.0316610363, "1": 0.9683389637, "2": 0.0 }, + "11": 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Abeykoon --- .../output_1/component_index_vs_RE_value.json | 15 +- .../component_index_vs_pratio_col.json | 53 +- .../output_1/x_index_vs_y_col_components.json | 1512 +---- .../output_2/component_index_vs_RE_value.json | 15 +- .../component_index_vs_pratio_col.json | 53 +- .../output_2/x_index_vs_y_col_components.json | 5559 +---------------- .../output_3/component_index_vs_RE_value.json | 15 +- .../component_index_vs_pratio_col.json | 53 +- .../output_3/x_index_vs_y_col_components.json | 2415 +------ 9 files changed, 9 insertions(+), 9681 deletions(-) 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 8dfa8e7..fc84224 100644 --- a/tests/output/output_1/component_index_vs_RE_value.json +++ b/tests/output/output_1/component_index_vs_RE_value.json @@ -1,14 +1 @@ -{ - "0": { - "1": 297.2320764418, - "2": 99.3169152025, - "3": 0.1930209752, - "4": 0.1930209752, - "5": 0.1930209752, - "6": 0.1930209752, - "7": 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\ No newline at end of file From 61bf143d561be685de9c4132f478b8df4aa081ef Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 5 Jul 2025 16:26:28 -0700 Subject: [PATCH 16/30] fix: create comparision function for comparing derived and expected data using tolerance Signed-off-by: Dasun Abeykoon --- tests/test_NMF_analysis_code.py | 31 ++++++++++++++++++++++++++++--- 1 file changed, 28 insertions(+), 3 deletions(-) diff --git a/tests/test_NMF_analysis_code.py b/tests/test_NMF_analysis_code.py index ffae798..a0bb20b 100644 --- a/tests/test_NMF_analysis_code.py +++ b/tests/test_NMF_analysis_code.py @@ -1,8 +1,10 @@ +import json import os import tempfile from pathlib import Path from shutil import rmtree +import numpy as np import pytest from diffpy.nmf_mapping.main import main @@ -64,8 +66,31 @@ def test_nmf_mapping_code(tm, temp_dir, capsys): if file in os.listdir(test_specific_dir): fn1 = os.path.join(results_dir, file) with open(fn1, "r") as f: - actual = f.read() + actual_json_data = json.load(f) fn2 = os.path.join(test_specific_dir, file) with open(fn2, "r") as f: - expected = f.read() - assert expected == actual + expected_json_data = json.load(f) + + # Comparison function for json data + def compare_json_data(expected, actual, path=""): + if isinstance(expected, dict) and isinstance(actual, dict): + # Check if both sets have same keys + assert set(expected.keys()) == set(actual.keys()) + for key in expected: + # For each key, compare every value + compare_json_data( + expected[key], + actual[key], + path=f"{path}.{key}", + ) + elif isinstance(expected, (int, float)) and isinstance( + actual, (int, float) + ): + # For numerical values, directly compare + np.testing.assert_allclose( + expected, actual, rtol=1e-05, atol=1e-8 + ) + else: + assert expected == actual + + compare_json_data(expected_json_data, actual_json_data) From 27165da38c0ca1b9f8c9e1646bfaddbf4ec5907e Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 5 Jul 2025 16:39:16 -0700 Subject: [PATCH 17/30] refactor: rename test.txt to tests.txt in requirements Signed-off-by: Dasun Abeykoon --- requirements/{test.txt => tests.txt} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename requirements/{test.txt => tests.txt} (100%) diff --git a/requirements/test.txt b/requirements/tests.txt similarity index 100% rename from requirements/test.txt rename to requirements/tests.txt From 055b0b2f3ab35ce5bae84557db908073b9a64399 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 5 Jul 2025 16:46:49 -0700 Subject: [PATCH 18/30] chore: remove the tests/outputs dir from pre-commit hooks This reverts commit eebca9f681fbe17a59625ce634e721251867db69. Signed-off-by: Dasun Abeykoon --- .pre-commit-config.yaml | 2 - .../output_1/component_index_vs_RE_value.json | 2 +- .../component_index_vs_pratio_col.json | 53 +- .../output_1/x_index_vs_y_col_components.json | 1512 ++++- .../output_2/component_index_vs_RE_value.json | 2 +- .../component_index_vs_pratio_col.json | 53 +- .../output_2/x_index_vs_y_col_components.json | 5559 ++++++++++++++++- .../output_3/component_index_vs_RE_value.json | 2 +- .../component_index_vs_pratio_col.json | 53 +- .../output_3/x_index_vs_y_col_components.json | 2415 ++++++- 10 files changed, 9642 insertions(+), 11 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 8b3f3d1..0e4a84d 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -15,7 +15,6 @@ repos: hooks: - id: check-yaml - id: end-of-file-fixer - exclude: ^tests/output/ - id: trailing-whitespace - id: check-case-conflict - id: check-merge-conflict @@ -56,7 +55,6 @@ repos: rev: 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"14.950000000000001": 4.9366473787, + "14.96": 4.9395659504, + "14.97": 4.9423123172, + "14.98": 4.9447841313, + "14.99": 4.946883272, + "15.0": 4.9485194521 + } +} From f2651bd4431948ee85ed047f6ef00e6bd49d0575 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 5 Jul 2025 20:04:24 -0700 Subject: [PATCH 19/30] skpkg: migrate docs Signed-off-by: Dasun Abeykoon --- .../diffpy.nmf_mapping.example_package.rst | 31 +++++++ doc/source/api/diffpy.nmf_mapping.rst | 26 +++--- doc/source/conf.py | 25 +++++- doc/source/getting-started.rst | 79 ++++++++++++++++++ doc/source/img/scikit-package-logo-text.png | Bin 0 -> 187608 bytes doc/source/index.rst | 30 +++++-- doc/source/license.rst | 3 +- doc/source/snippets/example-table.rst | 28 +++++++ 8 files changed, 196 insertions(+), 26 deletions(-) create mode 100644 doc/source/api/diffpy.nmf_mapping.example_package.rst create mode 100644 doc/source/getting-started.rst create mode 100644 doc/source/img/scikit-package-logo-text.png create mode 100644 doc/source/snippets/example-table.rst diff --git a/doc/source/api/diffpy.nmf_mapping.example_package.rst b/doc/source/api/diffpy.nmf_mapping.example_package.rst new file mode 100644 index 0000000..da17a67 --- /dev/null +++ b/doc/source/api/diffpy.nmf_mapping.example_package.rst @@ -0,0 +1,31 @@ +.. _example_package documentation: + +|title| +======= + +.. |title| replace:: diffpy.nmf_mapping.example_package package + +.. automodule:: diffpy.nmf_mapping.example_package + :members: + :undoc-members: + :show-inheritance: + +|foo| +----- + +.. |foo| replace:: diffpy.nmf_mapping.example_package.foo module + +.. automodule:: diffpy.nmf_mapping.example_package.foo + :members: + :undoc-members: + :show-inheritance: + +|bar| +----- + +.. |bar| replace:: diffpy.nmf_mapping.example_package.bar module + +.. automodule:: diffpy.nmf_mapping.example_package.foo + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/api/diffpy.nmf_mapping.rst b/doc/source/api/diffpy.nmf_mapping.rst index 2a1d507..0f03d4b 100644 --- a/doc/source/api/diffpy.nmf_mapping.rst +++ b/doc/source/api/diffpy.nmf_mapping.rst @@ -1,28 +1,30 @@ :tocdepth: -1 -diffpy.nmf-mapping package -========================== +|title| +======= + +.. |title| replace:: diffpy.nmf_mapping package .. automodule:: diffpy.nmf_mapping :members: :undoc-members: :show-inheritance: +Subpackages +----------- + +.. toctree:: + diffpy.nmf_mapping.example_package + Submodules ---------- -diffpy.nmf_mapping.nmf_mapping_code module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.nmf_mapping.nmf_mapping_code - :members: - :undoc-members: - :show-inheritance: +|module| +-------- -diffpy.nmf_mapping.main module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +.. |module| replace:: diffpy.nmf_mapping.example_submodule module -.. automodule:: diffpy.nmf_mapping.main +.. automodule:: diffpy.nmf_mapping.example_submodule :members: :undoc-members: :show-inheritance: diff --git a/doc/source/conf.py b/doc/source/conf.py index 4245ea3..1ddb398 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- # -# diffpy.nmf_mapping documentation build configuration file, created by +# diffpy.nmf_mapping documentation build configuration file, created by # noqa: E501 # sphinx-quickstart on Thu Jan 30 15:49:41 2014. # # This file is execfile()d with the current directory set to its @@ -18,9 +18,15 @@ from importlib.metadata import version from pathlib import Path +# Attempt to import the version dynamically from GitHub tag. +try: + fullversion = version("diffpy.nmf_mapping") +except Exception: + fullversion = "No version found. The correct version will appear in the released version." # noqa: E501 + # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the -# documentation root, use Path().resolve() to make it absolute, like shown here. +# documentation root, use Path().resolve() to make it absolute, like shown here. # noqa: E501 # sys.path.insert(0, str(Path(".").resolve())) sys.path.insert(0, str(Path("../..").resolve())) sys.path.insert(0, str(Path("../../src").resolve())) @@ -43,6 +49,7 @@ "sphinx.ext.viewcode", "sphinx.ext.intersphinx", "sphinx_rtd_theme", + "sphinx_copybutton", "m2r", ] @@ -68,7 +75,6 @@ # |version| and |release|, also used in various other places throughout the # built documents. -fullversion = version(project) # The short X.Y version. version = "".join(fullversion.split(".post")[:1]) # The full version, including alpha/beta/rc tags. @@ -88,6 +94,11 @@ # substitute YEAR in the copyright string copyright = copyright.replace("%Y", year) +# For sphinx_copybutton extension. +# Do not copy "$" for shell commands in code-blocks. +copybutton_prompt_text = r"^\$ " +copybutton_prompt_is_regexp = True + # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. exclude_patterns = ["build"] @@ -123,6 +134,14 @@ # html_theme = "sphinx_rtd_theme" +html_context = { + "display_github": True, + "github_user": "diffpy", + "github_repo": "diffpy.nmf_mapping", + "github_version": "main", + "conf_py_path": "/docs/source/", +} + # Theme options are theme-specific and customize the look and feel of a theme # further. For a list of options available for each theme, see the # documentation. diff --git a/doc/source/getting-started.rst b/doc/source/getting-started.rst new file mode 100644 index 0000000..c1e786f --- /dev/null +++ b/doc/source/getting-started.rst @@ -0,0 +1,79 @@ +:tocdepth: -1 + +.. index:: getting-started + +.. _getting-started: + +================ +Getting started +================ + +Here are some example templates provided to help you get started with writing your documentation. You can use these templates to create your own documentation. + +Reuse ``.rst`` files across multiple pages +------------------------------------------ + +Here is how you can reuse a reusable block of ``.rst`` files across multiple pages: + +.. include:: snippets/example-table.rst + +.. warning:: + + Ensure that the ``.rst`` file you are including is not too long. If it is too long, it may be better to split it into multiple files and include them separately. + +Refer to a specific section in the documentation +------------------------------------------------ + +You can use the ``ref`` tag to refer to a specific section in the documentation. For example, you can refer to the section below using the ``:ref:`` tag as shown :ref:`here `. + +.. note:: + + Please check the raw ``.rst`` file of this page to see the exact use of the ``:ref:`` tag. + +Embed your code snippets in the documentation +--------------------------------------------- + +Here is how you can write a block of code in the documentation. You can use the ``code-block`` directive to write a block of code in the documentation. For example, you can write a block of code as shown below: + +.. code-block:: bash + + # Create a new environment, without build dependencies (pure Python package) + conda create -n -env python=3.13 \ + --file requirements/test.txt \ + --file requirements/conda.txt + + # Create a new environment, with build dependencies (non-pure Python package) + conda create -n -env python=3.13 \ + --file requirements/test.txt \ + --file requirements/conda.txt \ + --file requirements/build.txt + + # Activate the environment + conda activate _env + + # Install your package locally + # `--no-deps` to NOT install packages again from `requirements.pip.txt` + pip install -e . --no-deps + + # Run pytest locally + pytest + + # ... run example tutorials + +.. _attach-image: + +Attach an image to the documentation +------------------------------------ + +Here is how you attach an image to the documentation. The ``/docs/source/img/scikit-package-logo-text.png`` example image is provided in the template. + +.. image:: ./img/scikit-package-logo-text.png + :alt: codecov-in-pr-comment + :width: 400px + :align: center + + +Other useful directives +----------------------- + +Here is how you can do menu selection :menuselection:`Admin --> Settings` and display labels for buttons like :guilabel:`Privacy level`. diff --git a/doc/source/img/scikit-package-logo-text.png b/doc/source/img/scikit-package-logo-text.png new file mode 100644 index 0000000000000000000000000000000000000000..823178dcb1316d5cfd09bc43d8210e5c4ce38f28 GIT binary patch literal 187608 zcmeFYXH-*Z)HaNw;EW<;ML=Mb03t;p6zLX~7}soR-3xju6= zrE+z3<+nswBaNTgoATQ^nkOtvGEq_eO{FONK*KF@am+OmXBsEHx)2w)4mtDwlE?jQ zp$iY5U3n=dH+Dt;Y}Kt7-daxjV;^K%Z!c#HMSZxb^6@Ol@1LuuFG61QcAo6M2zmIo zw_w~3nS7=y|IJiV4PF^TKz3ZeIpvd|z#cDZ&YzsA0lNZh>*zA-D_vhddHlc5m|MUj z{k-l|Uq&3iPCfCb=<(}Ls+Y{iuPyw((jC7Ry8nY>h@*=s)t>tJHQkfS6Te>j(fq&V 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version |release|. +| Software version |release| | Last updated |today|. +=============== +Getting started +=============== + +Welcome to the ``diffpy.nmf_mapping`` documentation! + +To get started, please visit the :ref:`Getting started ` page. + ======= Authors ======= -diffpy.nmf_mapping is developed by Billinge Group -and its community contributors. - -For a detailed list of contributors see +``diffpy.nmf_mapping`` is developed by Billinge Group members and community contributors. The maintainer for this project is Simon J.L. Billinge group. For a detailed list of contributors see https://github.com/diffpy/diffpy.nmf_mapping/graphs/contributors. ============ @@ -26,15 +31,22 @@ Installation See the `README `_ file included with the distribution. +================ +Acknowledgements +================ + +``diffpy.nmf_mapping`` is built and maintained with `scikit-package `_. + ================= Table of contents ================= .. toctree:: - :titlesonly: + :maxdepth: 2 - license - release + getting-started Package API + release + license ======= Indices diff --git a/doc/source/license.rst b/doc/source/license.rst index 9ae52a9..5e751f7 100644 --- a/doc/source/license.rst +++ b/doc/source/license.rst @@ -9,8 +9,7 @@ OPEN SOURCE LICENSE AGREEMENT ============================= BSD 3-Clause License -Copyright (c) 2024, The Trustees of Columbia University in -the City of New York. +Copyright (c) 2025, The Trustees of Columbia University in the City of New York. All Rights Reserved. Redistribution and use in source and binary forms, with or without diff --git a/doc/source/snippets/example-table.rst b/doc/source/snippets/example-table.rst new file mode 100644 index 0000000..7c4c11d --- /dev/null +++ b/doc/source/snippets/example-table.rst @@ -0,0 +1,28 @@ +.. list-table:: 5 levels of reusing/sharing code + :widths: 5 15 40 40 + :header-rows: 1 + + * - Level + - Name + - Scope + - How to setup + * - 1 + - ``function`` + - Reuse code in the single file. + - See Level 1 tutorial + * - 2 + - ``module`` + - Reuse code across files. + - See Level 2 tutorial + * - 3 + - ``workspace`` + - Reuse code across project folders. + - ``package create workspace`` + * - 4 + - ``system`` + - Reuse code across any files in the computer. + - ``package create system`` + * - 5 + - ``public`` + - Share code as publicly installable package. + - ``package create public`` From cc278d96d6f13cee66e03a140f5b6c269d55d071 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 5 Jul 2025 20:08:18 -0700 Subject: [PATCH 20/30] skpkg: add cfg files for authors, changelog, code of conduct, and license Signed-off-by: Dasun Abeykoon --- AUTHORS.rst | 4 +--- CHANGELOG.rst | 2 +- CODE_OF_CONDUCT.rst | 2 +- LICENSE.rst | 3 +-- README.rst | 14 +++++++++----- 5 files changed, 13 insertions(+), 12 deletions(-) diff --git a/AUTHORS.rst b/AUTHORS.rst index 81e3df9..b27a394 100644 --- a/AUTHORS.rst +++ b/AUTHORS.rst @@ -1,9 +1,7 @@ Authors ======= -Simon J. L. Billinge -Zachary A. Thatcher -Billinge Group and community contributors. +Billinge Group members and community contributors Contributors ------------ diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 2669451..f29d3b5 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,5 +1,5 @@ ============= -Release Notes +Release notes ============= .. current developments diff --git a/CODE_OF_CONDUCT.rst b/CODE_OF_CONDUCT.rst index ff9c356..e8199ca 100644 --- a/CODE_OF_CONDUCT.rst +++ b/CODE_OF_CONDUCT.rst @@ -8,7 +8,7 @@ Our Pledge We as members, contributors, and leaders pledge to make participation in our community a harassment-free experience for everyone, regardless of age, body size, visible or invisible disability, ethnicity, sex characteristics, gender -identity and expression, level of experience, education, socio-economic status, +identity and expression, level of experience, education, socioeconomic status, nationality, personal appearance, race, caste, color, religion, or sexual identity and orientation. diff --git a/LICENSE.rst b/LICENSE.rst index 832c411..9cc6a9d 100644 --- a/LICENSE.rst +++ b/LICENSE.rst @@ -1,7 +1,6 @@ BSD 3-Clause License -Copyright (c) 2022-2024, The Trustees of Columbia University -in the City of New York. +Copyright (c) 2025, The Trustees of Columbia University in the City of New York. All rights reserved. Redistribution and use in source and binary forms, with or without diff --git a/README.rst b/README.rst index 863c9eb..a7c52f4 100644 --- a/README.rst +++ b/README.rst @@ -8,7 +8,7 @@ :target: https://diffpy.github.io/diffpy.nmf_mapping :height: 100px -|PyPi| |Forge| |PythonVersion| |PR| +|PyPI| |Forge| |PythonVersion| |PR| |CI| |Codecov| |Black| |Tracking| @@ -26,7 +26,7 @@ .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff -.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.nmf_mapping +.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.nmf_mapping :target: https://pypi.org/project/diffpy.nmf_mapping/ .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.nmf_mapping @@ -105,7 +105,6 @@ and run the following :: Getting Started --------------- - You may consult our `online documentation `_ for tutorials and API references. Support and Contribute @@ -113,7 +112,7 @@ Support and Contribute `Diffpy user group `_ is the discussion forum for general questions and discussions about the use of diffpy.nmf_mapping. Please join the diffpy.nmf_mapping users community by joining the Google group. The diffpy.nmf_mapping project welcomes your expertise and enthusiasm! -If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. You can also post it to the `Diffpy user group `_. +If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. Feel free to fork the project and contribute. To install diffpy.nmf_mapping in a development mode, with its sources being directly used by Python @@ -141,4 +140,9 @@ Before contributing, please read our `Code of Conduct `_ or email Prof. Simon Billinge at sb2896@columbia.edu. +For more information on diffpy.nmf_mapping please visit the project `web-page `_ or email Simon J.L. Billinge group at sb2896@columbia.edu. + +Acknowledgements +---------------- + +``diffpy.nmf_mapping`` is built and maintained with `scikit-package `_. From e0d8417d51b66afe667b784d36e29ccf86dfa01d Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 5 Jul 2025 20:11:02 -0700 Subject: [PATCH 21/30] skpkg: add news files Signed-off-by: Dasun Abeykoon --- news/{codecov.rst => doc.rst} | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) rename news/{codecov.rst => doc.rst} (61%) diff --git a/news/codecov.rst b/news/doc.rst similarity index 61% rename from news/codecov.rst rename to news/doc.rst index e3c89a7..b0ec659 100644 --- a/news/codecov.rst +++ b/news/doc.rst @@ -1,6 +1,6 @@ **Added:** -* Coverage report in each PR +* **Changed:** @@ -16,7 +16,7 @@ **Fixed:** -* +* Support ``scikit-package`` Level 5 standard (https://scikit-package.github.io/scikit-package/). **Security:** From 7f8116c5caaacc14ee80701b31d66b174ebbff94 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Sat, 5 Jul 2025 20:13:23 -0700 Subject: [PATCH 22/30] skpkg: add .readthedocs.yml Signed-off-by: Dasun Abeykoon --- .readthedocs.yaml | 13 +++++++++++++ 1 file changed, 13 insertions(+) create mode 100644 .readthedocs.yaml diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 0000000..47f7a01 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,13 @@ +version: 2 + +build: + os: "ubuntu-22.04" + tools: + python: "latest" + +python: + install: + - requirements: requirements/docs.txt + +sphinx: + configuration: doc/source/conf.py From c9058a26d68522edd6d1fc1979d5424c5f7caab5 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 7 Jul 2025 10:39:13 -0400 Subject: [PATCH 23/30] chore: fix license copyright range Signed-off-by: Dasun Abeykoon --- LICENSE.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/LICENSE.rst b/LICENSE.rst index 9cc6a9d..d9ccaf1 100644 --- a/LICENSE.rst +++ b/LICENSE.rst @@ -1,6 +1,6 @@ BSD 3-Clause License -Copyright (c) 2025, The Trustees of Columbia University in the City of New York. +Copyright (c) 2022-2025, The Trustees of Columbia University in the City of New York. All rights reserved. Redistribution and use in source and binary forms, with or without From ce1fc79bd6881d855d55bf3c60fc84fce4caab32 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 7 Jul 2025 10:44:41 -0400 Subject: [PATCH 24/30] doc: remove example pkg Signed-off-by: Dasun Abeykoon --- .../diffpy.nmf_mapping.example_package.rst | 31 ------------------- 1 file changed, 31 deletions(-) delete mode 100644 doc/source/api/diffpy.nmf_mapping.example_package.rst diff --git a/doc/source/api/diffpy.nmf_mapping.example_package.rst b/doc/source/api/diffpy.nmf_mapping.example_package.rst deleted file mode 100644 index da17a67..0000000 --- a/doc/source/api/diffpy.nmf_mapping.example_package.rst +++ /dev/null @@ -1,31 +0,0 @@ -.. _example_package documentation: - -|title| -======= - -.. |title| replace:: diffpy.nmf_mapping.example_package package - -.. automodule:: diffpy.nmf_mapping.example_package - :members: - :undoc-members: - :show-inheritance: - -|foo| ------ - -.. |foo| replace:: diffpy.nmf_mapping.example_package.foo module - -.. automodule:: diffpy.nmf_mapping.example_package.foo - :members: - :undoc-members: - :show-inheritance: - -|bar| ------ - -.. |bar| replace:: diffpy.nmf_mapping.example_package.bar module - -.. automodule:: diffpy.nmf_mapping.example_package.foo - :members: - :undoc-members: - :show-inheritance: From 28a1a327db5c9e196b9567e0b265cd2088589db2 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 7 Jul 2025 10:45:07 -0400 Subject: [PATCH 25/30] doc: remove getting-started page and all its references Signed-off-by: Dasun Abeykoon --- doc/source/getting-started.rst | 79 ---------------------------------- doc/source/index.rst | 9 ---- 2 files changed, 88 deletions(-) delete mode 100644 doc/source/getting-started.rst diff --git a/doc/source/getting-started.rst b/doc/source/getting-started.rst deleted file mode 100644 index c1e786f..0000000 --- a/doc/source/getting-started.rst +++ /dev/null @@ -1,79 +0,0 @@ -:tocdepth: -1 - -.. index:: getting-started - -.. _getting-started: - -================ -Getting started -================ - -Here are some example templates provided to help you get started with writing your documentation. You can use these templates to create your own documentation. - -Reuse ``.rst`` files across multiple pages ------------------------------------------- - -Here is how you can reuse a reusable block of ``.rst`` files across multiple pages: - -.. include:: snippets/example-table.rst - -.. warning:: - - Ensure that the ``.rst`` file you are including is not too long. If it is too long, it may be better to split it into multiple files and include them separately. - -Refer to a specific section in the documentation ------------------------------------------------- - -You can use the ``ref`` tag to refer to a specific section in the documentation. For example, you can refer to the section below using the ``:ref:`` tag as shown :ref:`here `. - -.. note:: - - Please check the raw ``.rst`` file of this page to see the exact use of the ``:ref:`` tag. - -Embed your code snippets in the documentation ---------------------------------------------- - -Here is how you can write a block of code in the documentation. You can use the ``code-block`` directive to write a block of code in the documentation. For example, you can write a block of code as shown below: - -.. code-block:: bash - - # Create a new environment, without build dependencies (pure Python package) - conda create -n -env python=3.13 \ - --file requirements/test.txt \ - --file requirements/conda.txt - - # Create a new environment, with build dependencies (non-pure Python package) - conda create -n -env python=3.13 \ - --file requirements/test.txt \ - --file requirements/conda.txt \ - --file requirements/build.txt - - # Activate the environment - conda activate _env - - # Install your package locally - # `--no-deps` to NOT install packages again from `requirements.pip.txt` - pip install -e . --no-deps - - # Run pytest locally - pytest - - # ... run example tutorials - -.. _attach-image: - -Attach an image to the documentation ------------------------------------- - -Here is how you attach an image to the documentation. The ``/docs/source/img/scikit-package-logo-text.png`` example image is provided in the template. - -.. image:: ./img/scikit-package-logo-text.png - :alt: codecov-in-pr-comment - :width: 400px - :align: center - - -Other useful directives ------------------------ - -Here is how you can do menu selection :menuselection:`Admin --> Settings` and display labels for buttons like :guilabel:`Privacy level`. diff --git a/doc/source/index.rst b/doc/source/index.rst index 8bf8b92..464ac97 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -9,14 +9,6 @@ | Software version |release| | Last updated |today|. -=============== -Getting started -=============== - -Welcome to the ``diffpy.nmf_mapping`` documentation! - -To get started, please visit the :ref:`Getting started ` page. - ======= Authors ======= @@ -43,7 +35,6 @@ Table of contents .. toctree:: :maxdepth: 2 - getting-started Package API release license From d1f0f84c1904d4e921a7f51e6b82e97281fdcc7c Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 7 Jul 2025 10:45:36 -0400 Subject: [PATCH 26/30] doc: update doc license copyright range Signed-off-by: Dasun Abeykoon --- doc/source/license.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/license.rst b/doc/source/license.rst index 5e751f7..a03a8fb 100644 --- a/doc/source/license.rst +++ b/doc/source/license.rst @@ -9,7 +9,7 @@ OPEN SOURCE LICENSE AGREEMENT ============================= BSD 3-Clause License -Copyright (c) 2025, The Trustees of Columbia University in the City of New York. +Copyright (c) 2024-2025, The Trustees of Columbia University in the City of New York. All Rights Reserved. Redistribution and use in source and binary forms, with or without From 4e0a6645adbe880067b81f08741b5f1bf96752ab Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 7 Jul 2025 10:47:01 -0400 Subject: [PATCH 27/30] doc: remove snippets Signed-off-by: Dasun Abeykoon --- doc/source/snippets/example-table.rst | 28 --------------------------- 1 file changed, 28 deletions(-) delete mode 100644 doc/source/snippets/example-table.rst diff --git a/doc/source/snippets/example-table.rst b/doc/source/snippets/example-table.rst deleted file mode 100644 index 7c4c11d..0000000 --- a/doc/source/snippets/example-table.rst +++ /dev/null @@ -1,28 +0,0 @@ -.. list-table:: 5 levels of reusing/sharing code - :widths: 5 15 40 40 - :header-rows: 1 - - * - Level - - Name - - Scope - - How to setup - * - 1 - - ``function`` - - Reuse code in the single file. - - See Level 1 tutorial - * - 2 - - ``module`` - - Reuse code across files. - - See Level 2 tutorial - * - 3 - - ``workspace`` - - Reuse code across project folders. - - ``package create workspace`` - * - 4 - - ``system`` - - Reuse code across any files in the computer. - - ``package create system`` - * - 5 - - ``public`` - - Share code as publicly installable package. - - ``package create public`` From 18da82af271a761f28ac7db76c8fa7288d044060 Mon Sep 17 00:00:00 2001 From: Dasun Abeykoon Date: Mon, 7 Jul 2025 10:49:24 -0400 Subject: [PATCH 28/30] news: reupload codecov.rst Signed-off-by: Dasun Abeykoon --- news/codecov.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/codecov.rst diff --git a/news/codecov.rst b/news/codecov.rst new file mode 100644 index 0000000..e3c89a7 --- /dev/null +++ b/news/codecov.rst @@ -0,0 +1,23 @@ +**Added:** + +* Coverage report in each PR + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From d1af5425738339678161ece65c23b48426c13577 Mon Sep 17 00:00:00 2001 From: "Dasun L. Abeykoon" Date: Mon, 7 Jul 2025 15:28:17 -0400 Subject: [PATCH 29/30] chore: add back removed authors --- AUTHORS.rst | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/AUTHORS.rst b/AUTHORS.rst index b27a394..23da2e4 100644 --- a/AUTHORS.rst +++ b/AUTHORS.rst @@ -1,7 +1,9 @@ Authors ======= -Billinge Group members and community contributors +- Simon J. L. Billinge +- Zachary A. 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