diff --git a/docs/examples/sequential_fit_example.py b/docs/examples/sequential_fit_example.py index f16398c..5316163 100644 --- a/docs/examples/sequential_fit_example.py +++ b/docs/examples/sequential_fit_example.py @@ -1,43 +1,46 @@ from pdfbl.sequential.sequential_cmi_runner import SequentialCMIRunner -sts = SequentialCMIRunner() -sts.load_inputs( - input_data_dir="docs/examples/input_files", - structure_path="docs/examples/Ni.cif", - output_result_dir="docs/examples/results", - filename_order_pattern=r"(\d+)K\.gr", - refinable_variable_names=[ - "a_1", - "s0", - "Uiso_0_1", - "delta2_1", - "qdamp", - "qbroad", - ], - initial_variable_values={ - "s0": 0.4, - "qdamp": 0.04, - "qbroad": 0.02, - "a_1": 3.52, - "Uiso_0_1": 0.005, - "delta2_1": 2, - }, - xmin=1.5, - xmax=25.0, - dx=0.01, - qmax=25, - qmin=0.1, - # whether_plot_y=True, - # whether_plot_ycalc=True, - # plot_variable_names=["a_1"], - # plot_result_names=["residual"], - plot_intermediate_result_names=["residual"], -) -# Uncomment when "Ni_PDF_20250922-222655_ca8ae7_14K_result.json" is available -# sts.set_start_input_file( -# "Ni_PDF_20250922-222655_ca8ae7_14K.gr", -# input_filename_to_result_filename=lambda input_filename: input_filename.replace( # noqa E501 -# ".gr", "_result.json" -# ), -# ) -sts.run(mode="stream") +if __name__ == "__main__": + sts = SequentialCMIRunner() + sts.load_inputs( + input_data_dir="docs/examples/input_files", + structure_path="docs/examples/Ni.cif", + output_result_dir="docs/examples/results", + filename_order_pattern=r"(\d+)K\.gr", + refinable_variable_names=[ + "a_1", + "s0", + "Uiso_0_1", + "delta2_1", + "qdamp", + "qbroad", + ], + initial_variable_values={ + "s0": 0.4, + "qdamp": 0.04, + "qbroad": 0.02, + "a_1": 3.52, + "Uiso_0_1": 0.005, + "delta2_1": 2, + }, + xmin=1.5, + xmax=25.0, + dx=0.01, + qmax=25, + qmin=0.1, + # whether_plot_y=True, + # whether_plot_ycalc=True, + # plot_variable_names=["a_1"], + # plot_result_names=["residual"], + plot_intermediate_result_names=["residual"], + ) + + # Uncomment when "Ni_PDF_20250922-222655_ca8ae7_14K_result.json" is + # available + # sts.set_start_input_file( + # "Ni_PDF_20250922-222655_ca8ae7_14K.gr", + # input_filename_to_result_filename=lambda input_filename: input_filename.replace( # noqa E501 + # ".gr", "_result.json" + # ), + # ) + sts.run(mode="stream") diff --git a/news/windows-compatible.rst b/news/windows-compatible.rst new file mode 100644 index 0000000..9c28e75 --- /dev/null +++ b/news/windows-compatible.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Fix compatibility issue in windows. + +**Security:** + +* diff --git a/requirements/conda.txt b/requirements/conda.txt index 9a9a174..60a23f5 100644 --- a/requirements/conda.txt +++ b/requirements/conda.txt @@ -2,6 +2,6 @@ numpy diffpy.cmi scipy prompt_toolkit -matplotlib +matplotlib-base bg-mpl-stylesheets psutil