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fix: compatible issue on windows #32

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Merged
sbillinge merged 1 commit into from
Feb 13, 2026
Merged

fix: compatible issue on windows #32

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85 changes: 44 additions & 41 deletions docs/examples/sequential_fit_example.py
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Original file line number Diff line number Diff line change
@@ -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__":
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@sbillinge sbillinge Feb 13, 2026

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we normally define a main and then we just run

if __name__ == "__main__":
    main()

This is cleaner than what is done here.

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@ycexiao ycexiao Feb 13, 2026

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It is completed via #34

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")
23 changes: 23 additions & 0 deletions news/windows-compatible.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* <news item>

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* Fix compatibility issue in windows.

**Security:**

* <news item>
2 changes: 1 addition & 1 deletion requirements/conda.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,6 @@ numpy
diffpy.cmi
scipy
prompt_toolkit
matplotlib
matplotlib-base
bg-mpl-stylesheets
psutil
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