srreal DLL not loading properly on windows

[sbillinge]

Problem

I am getting this when I try and run tests in pdfbl-sequential on windows:

_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

 #!/usr/bin/env python
 ##############################################################################
 #
 # diffpy.srreal by DANSE Diffraction group
 # Simon J. L. Billinge
 # (c) 2010 The Trustees of Columbia University
 # in the City of New York. All rights reserved.
 #
 # File coded by: Pavol Juhas
 #
 # See AUTHORS.txt for a list of people who contributed.
 # See LICENSE_DANSE.txt for license information.
 #
 ##############################################################################
 """
 Top-level classes for PDF calculation:
 DebyePDFCalculator -- simulate PDF by evaluating Debye sum in Q-space
 PDFCalculator -- calculate PDF by peak summation in real space
 """

> from diffpy.srreal.srreal_ext import (
 DebyePDFCalculator,
 PDFCalculator,
 fftftog,
 fftgtof,
 )
E ImportError: DLL load failed while importing srreal_ext: The specified module could not be found.

..\..\micromamba\envs\pdfbl\Lib\site-packages\diffpy\srreal\pdfcalculator.py:21: ImportError
====================================================== short test summary info ======================================================
FAILED tests/test_pdfadapter.py::test_pdfadapter - ImportError: DLL load failed while importing srreal_ext: The specified module could not be found.
FAILED tests/test_sequential_cmi_runner.py::test_load_inputs_bad - ImportError: DLL load failed while importing srreal_ext: The specified module could not be found.
FAILED tests/test_sequential_cmi_runner.py::test_run_sequential_cmi_runner - ImportError: DLL load failed while importing srreal_ext: The specified module could not be found.
FAILED tests/test_sequential_cmi_runner.py::test_data_for_plot - ImportError: DLL load failed while importing srreal_ext: The specified module could not be found.
========================================================= 4 failed in 7.15s =========================================================

Proposed solution

Figure out why and fix it. Here is the env list:

List of packages in environment: "C:\\Users\\simon\\micromamba\\envs\\pdfbl"

 Name Version Build Channel
------------------------------------------------------------------------
 arrow 1.4.0 py312haa95532_0 pkgs/main
 bg-mpl-stylesheets 0.5.1 pyhff2d567_0 conda-forge
 binaryornot 0.4.4 pyhd3eb1b0_1 pkgs/main
 blas 1.0 mkl pkgs/main
 brotlicffi 1.2.0.0 py312h885b0b7_0 pkgs/main
 bzip2 1.0.8 h2bbff1b_6 pkgs/main
 ca-certificates 2025.12.2 haa95532_0 pkgs/main
 cairo 1.18.4 he9e932c_0 pkgs/main
 certifi 2026.01.04 py312haa95532_0 pkgs/main
 cffi 2.0.0 py312h02ab6af_1 pkgs/main
 cfgv 3.5.0 py312haa95532_0 pkgs/main
 chardet 5.2.0 py312haa95532_0 pkgs/main
 charset-normalizer 3.4.4 py312haa95532_0 pkgs/main
 click 8.2.1 py312haa95532_1 pkgs/main
 codecov 2.1.11 pyhd3eb1b0_0 pkgs/main
 colorama 0.4.6 py312haa95532_0 pkgs/main
 contourpy 1.3.3 py312h214f63a_0 pkgs/main
 cookiecutter 2.6.0 py312haa95532_1 pkgs/main
 coverage 7.11.0 py312h630b2a1_1 pkgs/main
 cycler 0.12.1 py312haa95532_0 pkgs/main
 diffpy.cmi 3.1.2 pyhd8ed1ab_0 conda-forge
 diffpy.srfit 3.2.0 pyhd8ed1ab_0 conda-forge
 diffpy.srreal 1.4.0 py312h0e1366e_3 conda-forge
 diffpy.structure 3.3.1 pyhd8ed1ab_0 conda-forge
 diffpy.utils 3.7.1 pyhd8ed1ab_0 conda-forge
 distlib 0.4.0 py312h02ab6af_0 pkgs/main
 dlfcn-win32 1.4.2 hac47afa_0 conda-forge
 expat 2.7.4 hd7fb8db_0 pkgs/main
 filelock 3.20.3 py312haa95532_0 pkgs/main
 flake8 7.3.0 py312haa95532_0 pkgs/main
 fontconfig 2.15.0 hd211d86_0 pkgs/main
 fonttools 4.61.0 py312h02ab6af_0 pkgs/main
 freetype 2.14.1 hfbffc0b_0 pkgs/main
 gh 2.86.0 h36e2d1d_0 conda-forge
 graphite2 1.3.14 hd77b12b_1 pkgs/main
 greenlet 3.2.4 py312h885b0b7_0 pkgs/main
 gsl 2.7.1 h6051b90_1 pkgs/main
 harfbuzz 12.3.0 h3ef6528_1 pkgs/main
 icc_rt 2022.1.0 h6049295_2 pkgs/main
 icu 73.1 h6c2663c_0 pkgs/main
 identify 2.5.5 py312haa95532_0 pkgs/main
 idna 3.11 py312haa95532_0 pkgs/main
 iniconfig 2.3.0 py312haa95532_0 pkgs/main
 intel-openmp 2025.0.0 haa95532_1164 pkgs/main
 jinja2 3.1.6 py312haa95532_0 pkgs/main
 jpeg 9f ha349fce_0 pkgs/main
 kiwisolver 1.4.9 py312h03f52e7_0 pkgs/main
 lcms2 2.16 hb4a4139_0 pkgs/main
 lerc 3.0 hd77b12b_0 pkgs/main
 libboost 1.88.0 h3d2b97d_0 pkgs/main
 libboost-python 1.88.0 py312he783f19_0 pkgs/main
 libdeflate 1.17 h2bbff1b_1 pkgs/main
 libdiffpy 1.4.1 h29e0fdf_1 conda-forge
 libexpat 2.7.4 hd7fb8db_0 pkgs/main
 libffi 3.4.4 hd77b12b_1 pkgs/main
 libglib 2.86.3 h9bccc14_0 pkgs/main
 libhwloc 2.12.1 default_hfa10c62_1000 pkgs/main
 libiconv 1.16 h2bbff1b_3 pkgs/main
 libkrb5 1.22.1 hb237eb7_0 pkgs/main
 libobjcryst 2024.2.1 h26c23d0_1 conda-forge
 libpng 1.6.54 ha15c746_0 pkgs/main
 libpq 17.6 h64815fc_1 pkgs/main
 libtiff 4.5.1 hd77b12b_0 pkgs/main
 libwebp-base 1.6.0 hbf3958f_0 pkgs/main
 libxml2 2.13.9 h6201b9f_0 pkgs/main
 libzlib 1.3.1 h02ab6af_0 pkgs/main
 lz4-c 1.9.4 h2bbff1b_1 pkgs/main
 markdown-it-py 4.0.0 py312haa95532_1 pkgs/main
 markupsafe 3.0.2 py312h827c3e9_0 pkgs/main
 matplotlib 3.10.8 py312haa95532_0 pkgs/main
 matplotlib-base 3.10.8 py312h26e45b9_0 pkgs/main
 mccabe 0.7.0 pyhd3eb1b0_0 pkgs/main
 mdurl 0.1.2 py312haa95532_0 pkgs/main
 mkl 2025.0.0 h5da7b33_930 pkgs/main
 mkl-service 2.5.2 py312h0b37514_0 pkgs/main
 mkl_fft 2.1.1 py312h300f80d_0 pkgs/main
 mkl_random 1.3.0 py312ha5e6156_0 pkgs/main
 mysql-common 9.3.0 hc394544_4 pkgs/main
 mysql-libs 9.3.0 h58c8544_4 pkgs/main
 nodeenv 1.9.1 py312haa95532_0 pkgs/main
 numpy 2.4.2 py312h22cce72_0 pkgs/main
 numpy-base 2.4.2 py312h1df51cf_0 pkgs/main
 openjpeg 2.5.2 hae555c5_0 pkgs/main
 openssl 3.0.19 hbb43b14_0 pkgs/main
 packaging 25.0 py312haa95532_1 pkgs/main
 pcre2 10.46 h5740b90_0 pkgs/main
 pdfbl.sequential 0.0.1 pypi_0 pypi
 periodictable 2.0.2 py312haa95532_0 pkgs/main
 pillow 11.1.0 py312h096bfcc_0 pkgs/main
 pip 26.0.1 pyhc872135_0 pkgs/main
 pixman 0.46.4 h4043f72_0 pkgs/main
 platformdirs 4.5.0 py312haa95532_0 pkgs/main
 pluggy 1.5.0 py312haa95532_0 pkgs/main
 ply 3.11 py312haa95532_1 pkgs/main
 pre-commit 3.4.0 py312haa95532_1 pkgs/main
 prettytable 3.16.0 py312haa95532_0 pkgs/main
 prompt-toolkit 3.0.52 py312haa95532_1 pkgs/main
 prompt_toolkit 3.0.52 hd3eb1b0_1 pkgs/main
 psutil 7.0.0 py312h02ab6af_1 pkgs/main
 pycifrw 5.0.1 py312he06e257_0 conda-forge
 pycodestyle 2.14.0 py312haa95532_0 pkgs/main
 pycparser 2.23 py312haa95532_0 pkgs/main
 pyflakes 3.4.0 py312haa95532_0 pkgs/main
 pygments 2.19.2 py312haa95532_0 pkgs/main
 pyobjcryst 2025.1.0 py312h0e1366e_1 conda-forge
 pyparsing 3.2.5 py312haa95532_0 pkgs/main
 pyqt 6.9.1 py312h12ec796_0 pkgs/main
 pyqt6-sip 13.10.2 py312h630b2a1_0 pkgs/main
 pysocks 1.7.1 py312haa95532_1 pkgs/main
 pytest 9.0.2 py312haa95532_0 pkgs/main
 pytest-cov 7.0.0 py312haa95532_0 pkgs/main
 pytest-env 1.2.0 pyhd8ed1ab_0 conda-forge
 python 3.12.12 h716150d_1 pkgs/main
 python-dateutil 2.9.0post0 py312haa95532_2 pkgs/main
 python-slugify 8.0.4 py312haa95532_0 pkgs/main
 python-tzdata 2025.3 pyhd3eb1b0_0 pkgs/main
 python_abi 3.12 3_cp312 pkgs/main
 pyyaml 6.0.3 py312hb9a58be_0 pkgs/main
 qtbase 6.9.2 h3266e9d_6 pkgs/main
 qtdeclarative 6.9.2 h88b4c33_1 pkgs/main
 qtsvg 6.9.2 h30ace32_1 pkgs/main
 qttools 6.9.2 h7e7b719_1 pkgs/main
 qtwebchannel 6.9.2 heb02b0b_1 pkgs/main
 qtwebsockets 6.9.2 heb02b0b_1 pkgs/main
 requests 2.32.5 py312haa95532_1 pkgs/main
 rich 14.2.0 py312haa95532_0 pkgs/main
 scikit-package 0.2.1 pyhd8ed1ab_1 conda-forge
 scipy 1.16.3 py312hbd6d557_0 pkgs/main
 setuptools 80.10.2 py312haa95532_0 pkgs/main
 sip 6.12.0 py312h706e071_0 pkgs/main
 six 1.17.0 py312haa95532_0 pkgs/main
 sqlalchemy 2.0.45 py312hda9a48d_0 pkgs/main
 sqlite 3.51.1 hda9a48d_0 pkgs/main
 tbb 2022.3.0 h90c84d6_0 pkgs/main
 tbb-devel 2022.3.0 h90c84d6_0 pkgs/main
 text-unidecode 1.3 pyhd3eb1b0_0 pkgs/main
 tk 8.6.15 hf199647_0 pkgs/main
 toml 0.10.2 pyhd3eb1b0_0 pkgs/main
 tomli 2.4.0 py312haa95532_0 pkgs/main
 tornado 6.5.4 py312h02ab6af_0 pkgs/main
 typing-extensions 4.15.0 py312haa95532_0 pkgs/main
 typing_extensions 4.15.0 py312haa95532_0 pkgs/main
 tzdata 2025c he532380_0 pkgs/main
 ucrt 10.0.22621.0 haa95532_0 pkgs/main
 ukkonen 1.0.1 py312h214f63a_1 pkgs/main
 urllib3 2.6.3 py312haa95532_0 pkgs/main
 vc 14.3 h2df5915_10 pkgs/main
 vc14_runtime 14.44.35208 h4927774_10 pkgs/main
 virtualenv 20.28.0 py312haa95532_0 pkgs/main
 vs2015_runtime 14.44.35208 ha6b5a95_10 pkgs/main
 wcwidth 0.2.14 py312haa95532_0 pkgs/main
 wheel 0.46.3 py312haa95532_0 pkgs/main
 win_inet_pton 1.1.0 py312haa95532_1 pkgs/main
 xraydb 4.5.8 pyhd8ed1ab_0 conda-forge
 xz 5.6.4 h4754444_1 pkgs/main
 yaml 0.2.5 he774522_0 pkgs/main
 zlib 1.3.1 h02ab6af_0 pkgs/main
 zstd 1.5.7 h56299aa_0 pkgs/main

the platform is windows 11 and I am working in a micromamba python 3.12 environment.

Note that this is being run after I merged a new diffpy.srreal build in conda-forge so it would be good to ascertain if that is the issue.

[sbillinge]

@ycexiao please could you take a look?

I was trying to run tests on my local to do a manual upload of the coverage to codecov so there was a baseline for the project coverage, but unfortunately the tests failed for me.

[ycexiao]

@sbillinge， I think the reason is with your environment. You are using sources from pkgs/main rather than conda-forge for most packages. I reproduced your error by lowering the priority of the conda-forge channel.

To prove it, run

conda config --show channels

You should see

To fix it, try:

conda config --remove channels conda-forge

Then you can see

I have tested pdfbl.sequential in Windows with conda-forge as the highest priority channel, and it works well.

[sbillinge]

yes you are right, I have

$ conda config --show channels
channels:
 - defaults
 - conda-forge
 - nodefaults

[sbillinge]

Im working on this, I will report back shortly.

[sbillinge]

Tests passed. Thanks for figuring that out. I am still struggling to upload the coverage as it needs a token. Let's not worry about this for this release. So you want me to do a release?

[ycexiao]

Yes. I mean a pdfbl.sequential release PDF-bl/pdfbl.sequential#23.

[sbillinge]

I pushed out an Rc release