diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0e4a84d..7e4eee2 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -11,7 +11,7 @@ ci: submodules: false repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.6.0 + rev: v6.0.0 hooks: - id: check-yaml - id: end-of-file-fixer @@ -21,46 +21,46 @@ repos: - id: check-toml - id: check-added-large-files - repo: https://github.com/psf/black - rev: 24.4.2 + rev: 26.3.1 hooks: - id: black - repo: https://github.com/pycqa/flake8 - rev: 7.0.0 + rev: 7.3.0 hooks: - id: flake8 - repo: https://github.com/pycqa/isort - rev: 5.13.2 + rev: 9.0.0a3 hooks: - id: isort args: ["--profile", "black"] - repo: https://github.com/kynan/nbstripout - rev: 0.7.1 + rev: 0.9.1 hooks: - id: nbstripout - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.4.0 + rev: v6.0.0 hooks: - id: no-commit-to-branch name: Prevent Commit to Main Branch args: ["--branch", "main"] stages: [pre-commit] - repo: https://github.com/codespell-project/codespell - rev: v2.3.0 + rev: v2.4.2 hooks: - 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 + rev: 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 + types: [yaml, markdown, json] + # ruff - An extremely fast Python linter and code formatter, written in Rust. + - repo: https://github.com/astral-sh/ruff-pre-commit + rev: v0.15.12 hooks: - - id: docformatter - additional_dependencies: [tomli] - args: [--in-place, --config, ./pyproject.toml] + - id: ruff-check + args: [--fix, --config=pyproject.toml] diff --git a/README.md b/README.md new file mode 100644 index 0000000..228d252 --- /dev/null +++ b/README.md @@ -0,0 +1,44 @@ +# diffpy.batchpdfsuite + +Here is a quick tutorial on how to locally install the package. + +## How to install `diffpy.batchpdfsuite` locally + +Create and activate a new conda environment: + +```bash +conda create -n diffpy.batchpdfsuite_env python=3.13 pip +conda activate diffpy.batchpdfsuite_env +``` + +### Install `diffpy.apps` dependency + +```bash +git clone https://github.com/diffpy/diffpy.apps +cd diffpy.apps +conda install --file requirements/conda.txt +pip install . +``` + +### Install `diffpy.batchpdfsuite` + +It's simple. The only command required is the following: + +```bash +git clone https://github.com/diffpy/diffpy.batchpdfsuite +cd diffpy.batchpdfsuite +conda install --file requirements/conda.txt +pip install . +``` + +> The above command will automatically install the dependencies listed in `requirements/pip.txt`. + +## Verify your package has been installed + +Verify the installation: + +```bash +pip list +``` + +Great! The package is now importable in any Python scripts located on your local machine. diff --git a/README.rst b/README.rst deleted file mode 100644 index c4843b3..0000000 --- a/README.rst +++ /dev/null @@ -1,137 +0,0 @@ -|Icon| |title|_ -=============== - -.. |title| replace:: diffpy.batchpdfsuite -.. _title: https://diffpy.github.io/diffpy.batchpdfsuite - -.. |Icon| image:: https://avatars.githubusercontent.com/diffpy - :target: https://diffpy.github.io/diffpy.batchpdfsuite - :height: 100px - -|PyPI| |Forge| |PythonVersion| |PR| - -|CI| |Codecov| |Black| |Tracking| - -.. |Black| image:: https://img.shields.io/badge/code_style-black-black - :target: https://github.com/psf/black - -.. |CI| image:: https://github.com/diffpy/diffpy.batchpdfsuite/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg - :target: https://github.com/diffpy/diffpy.batchpdfsuite/actions/workflows/matrix-and-codecov-on-merge-to-main.yml - -.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.batchpdfsuite/branch/main/graph/badge.svg - :target: https://codecov.io/gh/diffpy/diffpy.batchpdfsuite - -.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.batchpdfsuite - :target: https://anaconda.org/conda-forge/diffpy.batchpdfsuite - -.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff - :target: https://github.com/diffpy/diffpy.batchpdfsuite/pulls - -.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.batchpdfsuite - :target: https://pypi.org/project/diffpy.batchpdfsuite/ - -.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.batchpdfsuite - :target: https://pypi.org/project/diffpy.batchpdfsuite/ - -.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue - :target: https://github.com/diffpy/diffpy.batchpdfsuite/issues - -GUI for batch refinements of multiple PDF datasets - -* LONGER DESCRIPTION HERE - -For more information about the diffpy.batchpdfsuite library, please consult our `online documentation `_. - -Citation --------- - -If you use diffpy.batchpdfsuite in a scientific publication, we would like you to cite this package as - - diffpy.batchpdfsuite Package, https://github.com/diffpy/diffpy.batchpdfsuite - -Installation ------------- - -The preferred method is to use `Miniconda Python -`_ -and install from the "conda-forge" channel of Conda packages. - -To add "conda-forge" to the conda channels, run the following in a terminal. :: - - conda config --add channels conda-forge - -We want to install our packages in a suitable conda environment. -The following creates and activates a new environment named ``diffpy.batchpdfsuite_env`` :: - - conda create -n diffpy.batchpdfsuite_env diffpy.batchpdfsuite - conda activate diffpy.batchpdfsuite_env - -The output should print the latest version displayed on the badges above. - -If the above does not work, you can use ``pip`` to download and install the latest release from -`Python Package Index `_. -To install using ``pip`` into your ``diffpy.batchpdfsuite_env`` environment, type :: - - pip install diffpy.batchpdfsuite - -If you prefer to install from sources, after installing the dependencies, obtain the source archive from -`GitHub `_. Once installed, ``cd`` into your ``diffpy.batchpdfsuite`` directory -and run the following :: - - pip install . - -This package also provides command-line utilities. To check the software has been installed correctly, type :: - - diffpy.batchpdfsuite --version - -You can also type the following command to verify the installation. :: - - python -c "import diffpy.batchpdfsuite; print(diffpy.batchpdfsuite.__version__)" - - -To view the basic usage and available commands, type :: - - diffpy.batchpdfsuite -h - -Getting Started ---------------- - -You may consult our `online documentation `_ for tutorials and API references. - -Support and Contribute ----------------------- - -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.batchpdfsuite -in a development mode, with its sources being directly used by Python -rather than copied to a package directory, use the following in the root -directory :: - - pip install -e . - -To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit -hooks. - -1. Install pre-commit in your working environment by running ``conda install pre-commit``. - -2. Initialize pre-commit (one time only) ``pre-commit install``. - -Thereafter your code will be linted by black and isort and checked against flake8 before you can commit. -If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should -pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before -trying to commit again. - -Improvements and fixes are always appreciated. - -Before contributing, please read our `Code of Conduct `_. - -Contact -------- - -For more information on diffpy.batchpdfsuite please visit the project `web-page `_ or email the maintainers ``Yuchen Xiao(yx2924@columbia.edu) and Simon Billinge(sbillinge@ucsb.edu)``. - -Acknowledgements ----------------- - -``diffpy.batchpdfsuite`` is built and maintained with `scikit-package `_. diff --git a/docs/examples/data/Ni_PDF_20250923-005826_2a4f29_100K.gr b/docs/examples/data/Ni_PDF_20250923-005826_2a4f29_100K.gr new file mode 100644 index 0000000..2371a9e --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-005826_2a4f29_100K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 2.12291e-11 +0.02 4.14901e-11 +0.03 5.9528e-11 +0.04 6.79985e-11 +0.05 3.63443e-11 +0.06 -1.3466e-10 +0.07 -7.7966e-10 +0.08 -2.47593e-09 +0.09 -6.31977e-09 +0.1 -1.40096e-08 +0.11 -2.63305e-08 +0.12 -4.25785e-08 +0.13 -5.44571e-08 +0.14 -4.17364e-08 +0.15 4.70218e-08 +0.16 3.12913e-07 +0.17 9.04158e-07 +0.18 2.15351e-06 +0.19 4.49588e-06 +0.2 8.49039e-06 +0.21 1.53667e-05 +0.22 2.6208e-05 +0.23 4.24083e-05 +0.24 6.70464e-05 +0.25 0.000101635 +0.26 0.000148752 +0.27 0.000212854 +0.28 0.000294721 +0.29 0.000396705 +0.3 0.00052088 +0.31 0.000663775 +0.32 0.00082215 +0.33 0.000987192 +0.34 0.0011453 +0.35 0.00127637 +0.36 0.00135049 +0.37 0.001338 +0.38 0.00118654 +0.39 0.000843159 +0.4 0.00026162 +0.41 -0.000652931 +0.42 -0.00195615 +0.43 -0.00369875 +0.44 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+rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.71095e-11 +0.02 3.36108e-11 +0.03 4.84754e-11 +0.04 5.37748e-11 +0.05 1.4987e-11 +0.06 -1.77927e-10 +0.07 -8.8405e-10 +0.08 -2.6869e-09 +0.09 -6.61412e-09 +0.1 -1.3952e-08 +0.11 -2.44663e-08 +0.12 -3.48744e-08 +0.13 -3.12519e-08 +0.14 1.47761e-08 +0.15 1.71832e-07 +0.16 5.65299e-07 +0.17 1.37094e-06 +0.18 2.97607e-06 +0.19 5.86171e-06 +0.2 1.06298e-05 +0.21 1.85898e-05 +0.22 3.08228e-05 +0.23 4.87002e-05 +0.24 7.52313e-05 +0.25 0.000111691 +0.26 0.000160337 +0.27 0.000224971 +0.28 0.000305696 +0.29 0.00040386 +0.3 0.000519901 +0.31 0.000649247 +0.32 0.000786749 +0.33 0.000921342 +0.34 0.00103852 +0.35 0.00111603 +0.36 0.00112288 +0.37 0.00103014 +0.38 0.00078539 +0.39 0.000338624 +0.4 -0.0003521 +0.41 -0.00137575 +0.42 -0.00277925 +0.43 -0.00460436 +0.44 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xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 2.34854e-11 +0.02 4.59307e-11 +0.03 6.59343e-11 +0.04 7.49496e-11 +0.05 3.76981e-11 +0.06 -1.57772e-10 +0.07 -8.74646e-10 +0.08 -2.69759e-09 +0.09 -6.64471e-09 +0.1 -1.39414e-08 +0.11 -2.41998e-08 +0.12 -3.37457e-08 +0.13 -2.77913e-08 +0.14 2.3302e-08 +0.15 1.90842e-07 +0.16 6.04071e-07 +0.17 1.4432e-06 +0.18 3.10446e-06 +0.19 6.07675e-06 +0.2 1.09697e-05 +0.21 1.91075e-05 +0.22 3.15733e-05 +0.23 4.97381e-05 +0.24 7.6607e-05 +0.25 0.000113421 +0.26 0.000162395 +0.27 0.000227236 +0.28 0.000307941 +0.29 0.000405701 +0.3 0.000520695 +0.31 0.000648155 +0.32 0.000782601 +0.33 0.000912557 +0.34 0.0010233 +0.35 0.00109213 +0.36 0.0010877 +0.37 0.000981091 +0.38 0.000719551 +0.39 0.000253306 +0.4 -0.000459124 +0.41 -0.00150622 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= Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.39927e-11 +0.02 2.72509e-11 +0.03 3.86272e-11 +0.04 3.98177e-11 +0.05 -4.79248e-12 +0.06 -2.08116e-10 +0.07 -9.35067e-10 +0.08 -2.76799e-09 +0.09 -6.70769e-09 +0.1 -1.39044e-08 +0.11 -2.38047e-08 +0.12 -3.23309e-08 +0.13 -2.38553e-08 +0.14 3.24264e-08 +0.15 2.10227e-07 +0.16 6.4201e-07 +0.17 1.51143e-06 +0.18 3.22131e-06 +0.19 6.26513e-06 +0.2 1.12558e-05 +0.21 1.95227e-05 +0.22 3.21418e-05 +0.23 5.0472e-05 +0.24 7.74888e-05 +0.25 0.000114387 +0.26 0.000163315 +0.27 0.000227852 +0.28 0.000307885 +0.29 0.000404436 +0.3 0.00051742 +0.31 0.000641926 +0.32 0.000772205 +0.33 0.000896498 +0.34 0.00100004 +0.35 0.00105994 +0.36 0.00104491 +0.37 0.000926334 +0.38 0.000651825 +0.39 0.000172424 +0.4 -0.000552377 +0.41 -0.00160952 +0.42 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+bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 9.46628e-12 +0.02 1.84805e-11 +0.03 2.61294e-11 +0.04 2.43815e-11 +0.05 -2.24355e-11 +0.06 -2.27433e-10 +0.07 -9.55796e-10 +0.08 -2.78855e-09 +0.09 -6.71915e-09 +0.1 -1.38691e-08 +0.11 -2.3625e-08 +0.12 -3.17674e-08 +0.13 -2.23849e-08 +0.14 3.57036e-08 +0.15 2.16964e-07 +0.16 6.54799e-07 +0.17 1.53377e-06 +0.18 3.25833e-06 +0.19 6.32265e-06 +0.2 1.13396e-05 +0.21 1.96379e-05 +0.22 3.22888e-05 +0.23 5.06447e-05 +0.24 7.76655e-05 +0.25 0.000114528 +0.26 0.000163358 +0.27 0.000227688 +0.28 0.000307374 +0.29 0.00040339 +0.3 0.000515586 +0.31 0.000639031 +0.32 0.000767933 +0.33 0.000890517 +0.34 0.00099207 +0.35 0.00104976 +0.36 0.00103246 +0.37 0.000911756 +0.38 0.000635574 +0.39 0.000155357 +0.4 -0.000569026 +0.41 -0.00162384 +0.42 -0.00305267 +0.43 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+mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 2.64479e-11 +0.02 5.15557e-11 +0.03 7.36485e-11 +0.04 8.35416e-11 +0.05 4.45736e-11 +0.06 -1.58671e-10 +0.07 -8.95719e-10 +0.08 -2.74723e-09 +0.09 -6.69177e-09 +0.1 -1.37707e-08 +0.11 -2.31792e-08 +0.12 -3.02192e-08 +0.13 -1.79468e-08 +0.14 4.63e-08 +0.15 2.40099e-07 +0.16 7.01209e-07 +0.17 1.61908e-06 +0.18 3.40782e-06 +0.19 6.5695e-06 +0.2 1.17241e-05 +0.21 2.02133e-05 +0.22 3.31063e-05 +0.23 5.17489e-05 +0.24 7.90829e-05 +0.25 0.000116238 +0.26 0.000165274 +0.27 0.000229592 +0.28 0.000308916 +0.29 0.000404025 +0.3 0.000514447 +0.31 0.000635041 +0.32 0.000759647 +0.33 0.000876056 +0.34 0.000969389 +0.35 0.00101641 +0.36 0.000985795 +0.37 0.000849298 +0.38 0.000554868 +0.39 5.457e-05 +0.4 -0.000690841 +0.41 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gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.67676e-11 +0.02 3.27169e-11 +0.03 4.65977e-11 +0.04 4.96033e-11 +0.05 4.36949e-12 +0.06 -2.06761e-10 +0.07 -9.59685e-10 +0.08 -2.84128e-09 +0.09 -6.82952e-09 +0.1 -1.39193e-08 +0.11 -2.31605e-08 +0.12 -2.9464e-08 +0.13 -1.49726e-08 +0.14 5.43684e-08 +0.15 2.59151e-07 +0.16 7.4164e-07 +0.17 1.69669e-06 +0.18 3.54942e-06 +0.19 6.81258e-06 +0.2 1.21174e-05 +0.21 2.08281e-05 +0.22 3.40231e-05 +0.23 5.30571e-05 +0.24 8.08885e-05 +0.25 0.000118625 +0.26 0.000168303 +0.27 0.000233265 +0.28 0.000313145 +0.29 0.000408594 +0.3 0.000518922 +0.31 0.000638798 +0.32 0.000761759 +0.33 0.000875196 +0.34 0.000963984 +0.35 0.00100441 +0.36 0.000964733 +0.37 0.000816572 +0.38 0.000507412 +0.39 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b/docs/examples/data/Ni_PDF_20250923-025436_786292_165K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 5.08063e-12 +0.02 9.97103e-12 +0.03 1.3942e-11 +0.04 8.76195e-12 +0.05 -4.32727e-11 +0.06 -2.6113e-10 +0.07 -1.02511e-09 +0.08 -2.92806e-09 +0.09 -6.95344e-09 +0.1 -1.40844e-08 +0.11 -2.33106e-08 +0.12 -2.93643e-08 +0.13 -1.39377e-08 +0.14 5.77521e-08 +0.15 2.67912e-07 +0.16 7.61347e-07 +0.17 1.73609e-06 +0.18 3.62394e-06 +0.19 6.94464e-06 +0.2 1.23374e-05 +0.21 2.11828e-05 +0.22 3.45692e-05 +0.23 5.38622e-05 +0.24 8.20439e-05 +0.25 0.00012022 +0.26 0.000170429 +0.27 0.000236011 +0.28 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a/docs/examples/data/Ni_PDF_20250923-030334_86a6ed_170K.gr b/docs/examples/data/Ni_PDF_20250923-030334_86a6ed_170K.gr new file mode 100644 index 0000000..9ee1707 --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-030334_86a6ed_170K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.73871e-11 +0.02 3.39998e-11 +0.03 4.8611e-11 +0.04 5.23002e-11 +0.05 7.05448e-12 +0.06 -2.06576e-10 +0.07 -9.68786e-10 +0.08 -2.86873e-09 +0.09 -6.87728e-09 +0.1 -1.39351e-08 +0.11 -2.29504e-08 +0.12 -2.84693e-08 +0.13 -1.1826e-08 +0.14 6.22201e-08 +0.15 2.76776e-07 +0.16 7.77708e-07 +0.17 1.764e-06 +0.18 3.66905e-06 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+version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 9.33875e-12 +0.02 1.82931e-11 +0.03 2.59482e-11 +0.04 2.36007e-11 +0.05 -2.74735e-11 +0.06 -2.48476e-10 +0.07 -1.02169e-09 +0.08 -2.9278e-09 +0.09 -6.89355e-09 +0.1 -1.36856e-08 +0.11 -2.18456e-08 +0.12 -2.5042e-08 +0.13 -2.82111e-09 +0.14 8.24903e-08 +0.15 3.18962e-07 +0.16 8.58933e-07 +0.17 1.90808e-06 +0.18 3.91229e-06 +0.19 7.3991e-06 +0.2 1.30108e-05 +0.21 2.21287e-05 +0.22 3.58112e-05 +0.23 5.53774e-05 +0.24 8.3698e-05 +0.25 0.000121739 +0.26 0.000171337 +0.27 0.000235439 +0.28 0.000313344 +0.29 0.000405177 +0.3 0.000509438 +0.31 0.000620334 +0.32 0.000730563 +0.33 0.000826627 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b/docs/examples/data/Ni_PDF_20250923-033920_d579c2_190K.gr new file mode 100644 index 0000000..c24fffa --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-033920_d579c2_190K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 2.73561e-11 +0.02 5.34418e-11 +0.03 7.65938e-11 +0.04 8.71189e-11 +0.05 4.60048e-11 +0.06 -1.68303e-10 +0.07 -9.37718e-10 +0.08 -2.83994e-09 +0.09 -6.79412e-09 +0.1 -1.35451e-08 +0.11 -2.15971e-08 +0.12 -2.45393e-08 +0.13 -1.77862e-09 +0.14 8.45178e-08 +0.15 3.22711e-07 +0.16 8.65405e-07 +0.17 1.91841e-06 +0.18 3.92766e-06 +0.19 7.41994e-06 +0.2 1.3036e-05 +0.21 2.21536e-05 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b/docs/examples/data/Ni_PDF_20250923-040610_f8e54e_205K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.19421e-11 +0.02 2.33212e-11 +0.03 3.30729e-11 +0.04 3.22898e-11 +0.05 -1.78161e-11 +0.06 -2.38382e-10 +0.07 -1.01022e-09 +0.08 -2.90824e-09 +0.09 -6.84183e-09 +0.1 -1.35261e-08 +0.11 -2.14129e-08 +0.12 -2.39754e-08 +0.13 -4.14185e-10 +0.14 8.73411e-08 +0.15 3.2808e-07 +0.16 8.74786e-07 +0.17 1.93341e-06 +0.18 3.94988e-06 +0.19 7.4497e-06 +0.2 1.30712e-05 +0.21 2.21863e-05 +0.22 3.58391e-05 +0.23 5.53294e-05 +0.24 8.34843e-05 +0.25 0.000121234 +0.26 0.000170363 +0.27 0.000233722 +0.28 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+99.96 0.0113482 +99.97 0.0103322 +99.98 0.00942068 +99.99 0.00864614 +100 0.00806131 diff --git a/docs/examples/data/Ni_PDF_20250923-041506_00ad67_210K.gr b/docs/examples/data/Ni_PDF_20250923-041506_00ad67_210K.gr new file mode 100644 index 0000000..3f42a90 --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-041506_00ad67_210K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.85897e-11 +0.02 3.6351e-11 +0.03 5.19948e-11 +0.04 5.63339e-11 +0.05 1.05815e-11 +0.06 -2.06296e-10 +0.07 -9.74812e-10 +0.08 -2.87028e-09 +0.09 -6.80605e-09 +0.1 -1.3515e-08 +0.11 -2.14891e-08 +0.12 -2.43027e-08 +0.13 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a/docs/examples/data/Ni_PDF_20250923-043300_8efab3_220K.gr b/docs/examples/data/Ni_PDF_20250923-043300_8efab3_220K.gr new file mode 100644 index 0000000..40ea327 --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-043300_8efab3_220K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 5.64713e-12 +0.02 1.10165e-11 +0.03 1.52685e-11 +0.04 9.59138e-12 +0.05 -4.56652e-11 +0.06 -2.74163e-10 +0.07 -1.06313e-09 +0.08 -2.99166e-09 +0.09 -6.96104e-09 +0.1 -1.36136e-08 +0.11 -2.12048e-08 +0.12 -2.26999e-08 +0.13 3.83641e-09 +0.14 9.81474e-08 +0.15 3.52576e-07 +0.16 9.2521e-07 +0.17 2.02789e-06 +0.18 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@@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 2.11051e-11 +0.02 4.11772e-11 +0.03 5.87481e-11 +0.04 6.43029e-11 +0.05 1.85629e-11 +0.06 -2.00716e-10 +0.07 -9.76309e-10 +0.08 -2.88263e-09 +0.09 -6.82159e-09 +0.1 -1.3471e-08 +0.11 -2.11973e-08 +0.12 -2.32689e-08 +0.13 1.53386e-09 +0.14 9.18459e-08 +0.15 3.37584e-07 +0.16 8.93135e-07 +0.17 1.96581e-06 +0.18 4.00392e-06 +0.19 7.53398e-06 +0.2 1.31942e-05 +0.21 2.23553e-05 +0.22 3.60548e-05 +0.23 5.55831e-05 +0.24 8.3746e-05 +0.25 0.000121452 +0.26 0.000170453 +0.27 0.000233549 +0.28 0.000309958 +0.29 0.000399682 +0.3 0.000501067 +0.31 0.000608345 +0.32 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+99.95 0.0145248 +99.96 0.01399 +99.97 0.0134219 +99.98 0.0128462 +99.99 0.0122826 +100 0.0117564 diff --git a/docs/examples/data/Ni_PDF_20250923-045946_0a0004_235K.gr b/docs/examples/data/Ni_PDF_20250923-045946_0a0004_235K.gr new file mode 100644 index 0000000..b8fac55 --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-045946_0a0004_235K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.93945e-11 +0.02 3.78909e-11 +0.03 5.41204e-11 +0.04 5.85368e-11 +0.05 1.11669e-11 +0.06 -2.1212e-10 +0.07 -9.98196e-10 +0.08 -2.92158e-09 +0.09 -6.86833e-09 +0.1 -1.34306e-08 +0.11 -2.07687e-08 +0.12 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28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 5.79395e-12 +0.02 1.1519e-11 +0.03 1.65012e-11 +0.04 1.20965e-11 +0.05 -4.14164e-11 +0.06 -2.67659e-10 +0.07 -1.05209e-09 +0.08 -2.96578e-09 +0.09 -6.88314e-09 +0.1 -1.33616e-08 +0.11 -2.05e-08 +0.12 -2.09095e-08 +0.13 8.01094e-09 +0.14 1.06838e-07 +0.15 3.69536e-07 +0.16 9.56035e-07 +0.17 2.07973e-06 +0.18 4.20079e-06 +0.19 7.85478e-06 +0.2 1.36875e-05 +0.21 2.30822e-05 +0.22 3.70692e-05 +0.23 5.69239e-05 +0.24 8.54134e-05 +0.25 0.000123372 +0.26 0.000172451 +0.27 0.000235238 +0.28 0.000310759 +0.29 0.000398716 +0.3 0.000496971 +0.31 0.000599446 +0.32 0.000698281 +0.33 0.000779482 +0.34 0.000827891 +0.35 0.000819104 +0.36 0.000722113 +0.37 0.000510716 +0.38 0.000135119 +0.39 -0.000447426 +0.4 -0.00127006 +0.41 -0.0024081 +0.42 -0.00389286 +0.43 -0.00575047 +0.44 -0.00806106 +0.45 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b/docs/examples/data/Ni_PDF_20250923-051740_a611df_245K.gr new file mode 100644 index 0000000..923357b --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-051740_a611df_245K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 8.42447e-12 +0.02 1.65941e-11 +0.03 2.36711e-11 +0.04 2.06935e-11 +0.05 -3.26068e-11 +0.06 -2.61313e-10 +0.07 -1.05432e-09 +0.08 -2.98466e-09 +0.09 -6.92219e-09 +0.1 -1.33848e-08 +0.11 -2.03644e-08 +0.12 -2.01927e-08 +0.13 1.03654e-08 +0.14 1.12839e-07 +0.15 3.83243e-07 +0.16 9.84544e-07 +0.17 2.13375e-06 +0.18 4.29838e-06 +0.19 8.02096e-06 +0.2 1.39544e-05 +0.21 2.34964e-05 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0000000..72d0311 --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-053537_e803c2_255K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.79099e-11 +0.02 3.51162e-11 +0.03 5.03754e-11 +0.04 5.38628e-11 +0.05 3.56187e-12 +0.06 -2.30485e-10 +0.07 -1.04997e-09 +0.08 -3.04037e-09 +0.09 -7.07566e-09 +0.1 -1.36042e-08 +0.11 -2.03806e-08 +0.12 -1.90857e-08 +0.13 1.50633e-08 +0.14 1.25989e-07 +0.15 4.14919e-07 +0.16 1.05272e-06 +0.17 2.26597e-06 +0.18 4.54189e-06 +0.19 8.44256e-06 +0.2 1.4642e-05 +0.21 2.45807e-05 +0.22 3.93137e-05 +0.23 6.01411e-05 +0.24 8.98774e-05 +0.25 0.000129308 +0.26 0.000180029 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b/docs/examples/data/Ni_PDF_20250923-055332_dda519_264K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 1.25717e-11 +0.02 2.44533e-11 +0.03 3.4418e-11 +0.04 3.26687e-11 +0.05 -2.27798e-11 +0.06 -2.61671e-10 +0.07 -1.0841e-09 +0.08 -3.07002e-09 +0.09 -7.07662e-09 +0.1 -1.35021e-08 +0.11 -2.00126e-08 +0.12 -1.80926e-08 +0.13 1.73992e-08 +0.14 1.30819e-07 +0.15 4.24218e-07 +0.16 1.06933e-06 +0.17 2.29337e-06 +0.18 4.58441e-06 +0.19 8.50363e-06 +0.2 1.47226e-05 +0.21 2.46753e-05 +0.22 3.94051e-05 +0.23 6.01958e-05 +0.24 8.98242e-05 +0.25 0.000129041 +0.26 0.000179389 +0.27 0.000243228 +0.28 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0.00998211 +100 0.0111661 diff --git a/docs/examples/data/Ni_PDF_20250923-061123_4c07e0_275K.gr b/docs/examples/data/Ni_PDF_20250923-061123_4c07e0_275K.gr new file mode 100644 index 0000000..bdf3730 --- /dev/null +++ b/docs/examples/data/Ni_PDF_20250923-061123_4c07e0_275K.gr @@ -0,0 +1,10026 @@ +[DEFAULT] + +version = diffpy.pdfgetx-2.2.1 + +# input and output specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 2.85006e-11 +0.02 5.56542e-11 +0.03 7.96824e-11 +0.04 9.01438e-11 +0.05 4.52528e-11 +0.06 -1.83855e-10 +0.07 -9.94468e-10 +0.08 -2.96402e-09 +0.09 -6.95265e-09 +0.1 -1.33914e-08 +0.11 -2.0039e-08 +0.12 -1.86289e-08 +0.13 1.54046e-08 +0.14 1.25536e-07 +0.15 4.1189e-07 +0.16 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specifications +dataformat = QA +outputtype = gr + +# PDF calculation setup +mode = xray +composition = Ni1.0 +bgscales = 0.06 +rpoly = 0.99 +qmaxinst = 28 +qmin = 0.6 +qmax = 28 +rmin = 0 +rmax = 100 +rstep = 0.01 + +# End of config -------------------------------------------------------------- + +#### start data +#S 1 +#L r(Å) G(Å$^{-2}$) +0 0 +0.01 6.73476e-12 +0.02 1.3363e-11 +0.03 1.91507e-11 +0.04 1.50306e-11 +0.05 -4.03592e-11 +0.06 -2.75226e-10 +0.07 -1.08644e-09 +0.08 -3.05302e-09 +0.09 -7.03898e-09 +0.1 -1.34888e-08 +0.11 -2.01881e-08 +0.12 -1.89325e-08 +0.13 1.47156e-08 +0.14 1.24052e-07 +0.15 4.08823e-07 +0.16 1.03731e-06 +0.17 2.23259e-06 +0.18 4.47416e-06 +0.19 8.3149e-06 +0.2 1.44176e-05 +0.21 2.41986e-05 +0.22 3.86946e-05 +0.23 5.91837e-05 +0.24 8.84336e-05 +0.25 0.000127219 +0.26 0.000177114 +0.27 0.000240552 +0.28 0.000316374 +0.29 0.000404025 +0.3 0.000500945 +0.31 0.000600762 +0.32 0.000695123 +0.33 0.000769466 +0.34 0.000808409 +0.35 0.000787028 +0.36 0.000674092 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0.0111976 diff --git a/docs/examples/refinement/Ni.cif b/docs/examples/refinement/Ni.cif new file mode 100644 index 0000000..cfaa968 --- /dev/null +++ b/docs/examples/refinement/Ni.cif @@ -0,0 +1,216 @@ +data_New_Crystal +_audit_creation_method 'generated by CrystalMaker 9.0.3' +_cell_length_a 3.5200(0) +_cell_length_b 3.5200(0) +_cell_length_c 3.5200(0) +_cell_angle_alpha 90.0000(0) +_cell_angle_beta 90.0000(0) +_cell_angle_gamma 90.0000(0) + +_symmetry_space_group_name_H-M 'F m3m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'+x,1/2+y,1/2+z' +'1/2+x,1/2+y,+z' +'1/2+x,+y,1/2+z' +'+z,+x,+y' +'+z,1/2+x,1/2+y' +'1/2+z,1/2+x,+y' +'1/2+z,+x,1/2+y' +'+y,+z,+x' +'+y,1/2+z,1/2+x' +'1/2+y,1/2+z,+x' +'1/2+y,+z,1/2+x' +'+x,+y,-z' +'+x,1/2+y,1/2-z' +'1/2+x,1/2+y,-z' +'1/2+x,+y,1/2-z' +'+z,+x,-y' +'+z,1/2+x,1/2-y' +'1/2+z,1/2+x,-y' +'1/2+z,+x,1/2-y' +'+y,+z,-x' +'+y,1/2+z,1/2-x' +'1/2+y,1/2+z,-x' +'1/2+y,+z,1/2-x' +'-x,+y,+z' +'-x,1/2+y,1/2+z' +'1/2-x,1/2+y,+z' +'1/2-x,+y,1/2+z' +'-z,+x,+y' +'-z,1/2+x,1/2+y' +'1/2-z,1/2+x,+y' +'1/2-z,+x,1/2+y' +'-y,+z,+x' +'-y,1/2+z,1/2+x' +'1/2-y,1/2+z,+x' +'1/2-y,+z,1/2+x' +'-x,+y,-z' +'-x,1/2+y,1/2-z' +'1/2-x,1/2+y,-z' +'1/2-x,+y,1/2-z' +'-z,+x,-y' +'-z,1/2+x,1/2-y' +'1/2-z,1/2+x,-y' +'1/2-z,+x,1/2-y' +'-y,+z,-x' +'-y,1/2+z,1/2-x' +'1/2-y,1/2+z,-x' +'1/2-y,+z,1/2-x' +'+y,+x,+z' +'+y,1/2+x,1/2+z' +'1/2+y,1/2+x,+z' +'1/2+y,+x,1/2+z' +'+x,+z,+y' +'+x,1/2+z,1/2+y' +'1/2+x,1/2+z,+y' +'1/2+x,+z,1/2+y' +'+z,+y,+x' +'+z,1/2+y,1/2+x' +'1/2+z,1/2+y,+x' +'1/2+z,+y,1/2+x' +'+y,+x,-z' +'+y,1/2+x,1/2-z' +'1/2+y,1/2+x,-z' +'1/2+y,+x,1/2-z' +'+x,+z,-y' +'+x,1/2+z,1/2-y' +'1/2+x,1/2+z,-y' +'1/2+x,+z,1/2-y' +'+z,+y,-x' +'+z,1/2+y,1/2-x' +'1/2+z,1/2+y,-x' +'1/2+z,+y,1/2-x' +'+y,-x,+z' +'+y,1/2-x,1/2+z' +'1/2+y,1/2-x,+z' +'1/2+y,-x,1/2+z' +'+x,-z,+y' +'+x,1/2-z,1/2+y' +'1/2+x,1/2-z,+y' +'1/2+x,-z,1/2+y' +'+z,-y,+x' +'+z,1/2-y,1/2+x' +'1/2+z,1/2-y,+x' +'1/2+z,-y,1/2+x' +'+y,-x,-z' +'+y,1/2-x,1/2-z' +'1/2+y,1/2-x,-z' +'1/2+y,-x,1/2-z' +'+x,-z,-y' +'+x,1/2-z,1/2-y' +'1/2+x,1/2-z,-y' +'1/2+x,-z,1/2-y' +'+z,-y,-x' +'+z,1/2-y,1/2-x' +'1/2+z,1/2-y,-x' +'1/2+z,-y,1/2-x' +'-x,-y,-z' +'-x,1/2-y,1/2-z' +'1/2-x,1/2-y,-z' +'1/2-x,-y,1/2-z' +'-z,-x,-y' +'-z,1/2-x,1/2-y' +'1/2-z,1/2-x,-y' +'1/2-z,-x,1/2-y' +'-y,-z,-x' +'-y,1/2-z,1/2-x' +'1/2-y,1/2-z,-x' +'1/2-y,-z,1/2-x' +'-x,-y,+z' +'-x,1/2-y,1/2+z' +'1/2-x,1/2-y,+z' +'1/2-x,-y,1/2+z' +'-z,-x,+y' +'-z,1/2-x,1/2+y' +'1/2-z,1/2-x,+y' +'1/2-z,-x,1/2+y' +'-y,-z,+x' +'-y,1/2-z,1/2+x' +'1/2-y,1/2-z,+x' +'1/2-y,-z,1/2+x' +'+x,-y,-z' +'+x,1/2-y,1/2-z' +'1/2+x,1/2-y,-z' +'1/2+x,-y,1/2-z' +'+z,-x,-y' +'+z,1/2-x,1/2-y' +'1/2+z,1/2-x,-y' +'1/2+z,-x,1/2-y' +'+y,-z,-x' +'+y,1/2-z,1/2-x' +'1/2+y,1/2-z,-x' +'1/2+y,-z,1/2-x' +'+x,-y,+z' +'+x,1/2-y,1/2+z' +'1/2+x,1/2-y,+z' +'1/2+x,-y,1/2+z' +'+z,-x,+y' +'+z,1/2-x,1/2+y' +'1/2+z,1/2-x,+y' +'1/2+z,-x,1/2+y' +'+y,-z,+x' +'+y,1/2-z,1/2+x' +'1/2+y,1/2-z,+x' +'1/2+y,-z,1/2+x' +'-y,-x,-z' +'-y,1/2-x,1/2-z' +'1/2-y,1/2-x,-z' +'1/2-y,-x,1/2-z' +'-x,-z,-y' +'-x,1/2-z,1/2-y' +'1/2-x,1/2-z,-y' +'1/2-x,-z,1/2-y' +'-z,-y,-x' +'-z,1/2-y,1/2-x' +'1/2-z,1/2-y,-x' +'1/2-z,-y,1/2-x' +'-y,-x,+z' +'-y,1/2-x,1/2+z' +'1/2-y,1/2-x,+z' +'1/2-y,-x,1/2+z' +'-x,-z,+y' +'-x,1/2-z,1/2+y' +'1/2-x,1/2-z,+y' +'1/2-x,-z,1/2+y' +'-z,-y,+x' +'-z,1/2-y,1/2+x' +'1/2-z,1/2-y,+x' +'1/2-z,-y,1/2+x' +'-y,+x,-z' +'-y,1/2+x,1/2-z' +'1/2-y,1/2+x,-z' +'1/2-y,+x,1/2-z' +'-x,+z,-y' +'-x,1/2+z,1/2-y' +'1/2-x,1/2+z,-y' +'1/2-x,+z,1/2-y' +'-z,+y,-x' +'-z,1/2+y,1/2-x' +'1/2-z,1/2+y,-x' +'1/2-z,+y,1/2-x' +'-y,+x,+z' +'-y,1/2+x,1/2+z' +'1/2-y,1/2+x,+z' +'1/2-y,+x,1/2+z' +'-x,+z,+y' +'-x,1/2+z,1/2+y' +'1/2-x,1/2+z,+y' +'1/2-x,+z,1/2+y' +'-z,+y,+x' +'-z,1/2+y,1/2+x' +'1/2-z,1/2+y,+x' +'1/2-z,+y,1/2+x' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy + Ni1 Ni 0.0000 0.0000 0.0000 0.1 1.0 diff --git a/docs/examples/refinement/Ni.gr b/docs/examples/refinement/Ni.gr new file mode 100644 index 0000000..a1565fc --- /dev/null +++ b/docs/examples/refinement/Ni.gr @@ -0,0 +1,6022 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1836 +dataformat = Qnm +inputfile = Ni.chi +backgroundfile = +mode = xray +bgscale = 1.0 +composition = Ni +outputtype = gr +qmaxinst = 25.0 +qmin = 0.5 +qmax = 25.0 +rmax = 60.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.9 + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 -0.000497956 +0.02 -0.000963367 +0.03 -0.00136826 +0.04 -0.0016883 +0.05 -0.00190424 +0.06 -0.00200301 +0.07 -0.0019785 +0.08 -0.00183191 +0.09 -0.00157013 +0.1 -0.00120451 +0.11 -0.000765717 +0.12 -0.000279977 +0.13 0.000223969 +0.14 0.000716587 +0.15 0.00116932 +0.16 0.00155625 +0.17 0.00185559 +0.18 0.00204722 +0.19 0.00211684 +0.2 0.00206813 +0.21 0.00190414 +0.22 0.00163274 +0.23 0.00126516 +0.24 0.000814111 +0.25 0.000291589 +0.26 -0.00029348 +0.27 -0.000940567 +0.28 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+59.94 0.0527942 +59.95 0.0480669 +59.96 0.0430663 +59.97 0.037886 +59.98 0.0325963 +59.99 0.0272721 +60 0.0219913 diff --git a/docs/examples/refinement/single-phase.dp-in b/docs/examples/refinement/single-phase.dp-in new file mode 100644 index 0000000..dc5de4f --- /dev/null +++ b/docs/examples/refinement/single-phase.dp-in @@ -0,0 +1,29 @@ +load profile exp_data from "{{ diffpy.profile_path }}" +load structure G1 from "{{ diffpy.structure_path }}" + +# modify by user +set exp_data q_range as 0.1 25 +set exp_data calculation_range as 1.5 50 0.01 + +# do not modify +set G1 spacegroup as auto +create equation variables s0 +set equation as "s0*G1" +save to "{{ diffpy.result_path }}" + +# naming convention: (_)(_) +# e.g. s0, qdamp, qbroad, G1_delta2 +# e.g. G1_a, G1_b, G1_c, G1_alpha, G1_beta, G1_gamma, G1_delta2 +# e.g. G1_x_0, G1_y_0, G1_z_0, G1_Uiso_0, G1_U12_0, G1_U23_0 +# when the initial value is not provided, it will use the default value from +# the structure file + +variables: +--- +- G1_a: 3.52 +- G1_delta2: 2 +- G1_Uiso_0: 0.005 +- s0: 0.4 +- qdamp: 0.04 +- qbroad: 0.02 +--- diff --git a/docs/examples/refinement/template_1.py b/docs/examples/refinement/template_1.py new file mode 100644 index 0000000..fabd86d --- /dev/null +++ b/docs/examples/refinement/template_1.py @@ -0,0 +1,23 @@ +import json +import sys + + +def main(json_file): + with open(json_file, "r") as f: + kwargs = json.load(f) + profile_path = kwargs["profile"] # noqa: F841 + structures = kwargs["structures"] # noqa: F841 + previous_result = kwargs.get("previous_result", {}) # noqa: F841 + result_path = kwargs["result_path"] + + # implement the refinement logic here + + result = { + "variables": {"var_name": {"value": 1.0, "uncertainty": 0.1}} + } # dummy result + with open(result_path, "w") as f: + json.dump(result, f, indent=4) + + +if __name__ == "__main__": + main(sys.argv[1]) diff --git a/docs/examples/refinement/template_2.py b/docs/examples/refinement/template_2.py new file mode 100644 index 0000000..fb88258 --- /dev/null +++ b/docs/examples/refinement/template_2.py @@ -0,0 +1,179 @@ +import json +import sys + +import numpy as np +from scipy.optimize import least_squares + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.parsers import getParser + +# from diffpy.srfit.pdf.characteristicfunctions import sphericalCF + +PDF_RMIN = 1.5 +PDF_RMAX = 50 +PDF_RSTEP = 0.01 +QMAX = 25 +QMIN = 0.1 +DELTA2_I = 2 +QDAMP_I = 0.04 +QBROAD_I = 0.02 +RUN_PARALLEL = True + + +def main(json_file): + with open(json_file, "r") as f: + kwargs = json.load(f) + print(f"Running refinement with input args: {kwargs}") + profile = Profile() + parser = PDFParser() + parser.parseFile(kwargs["profile"]) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + generators = [] + spacegroups = [] + phase_names = [] + contribution = FitContribution("pdfcontribution") + for phase_name, cif_path in kwargs["structures"].items(): + p_cif = getParser("cif") + stru1 = p_cif.parseFile(cif_path) + sg = p_cif.spacegroup.short_name + pdfgenerator = PDFGenerator(phase_name) + pdfgenerator.setStructure(stru1, periodic=True) + contribution.addProfileGenerator(pdfgenerator) + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + except ImportError: + print( + "\nYou don't appear to have the necessary packages " + "for parallelization" + ) + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + pdfgenerator.parallel(ncpu=ncpu, mapfunc=pool.map) + pdfgenerator.qdamp.value = QDAMP_I + pdfgenerator.qbroad.value = QBROAD_I + pdfgenerator.setQmax(QMAX) + pdfgenerator.setQmin(QMIN) + generators.append(pdfgenerator) + spacegroups.append(sg) + phase_names.append(phase_name) + contribution.setProfile(profile, xname="r") + ########################################################################## + # set contribution equation + + # single nanoparticle phase refinement + # contribution.registerFunction( + # sphericalCF, name="f1", argnames=["r", "psize_1"] + # ) + # contribution.setEquation(f"s1*{phase_names[0]}*f1") + + # two phases refinement + # contribution.setEquation( + # f"s1*(s2*{phase_names[0]}+(1-s2)*{phase_names[1]}))" + # ) + + # single phase refinement + contribution.setEquation(f"s1*{phase_names[0]}") + ########################################################################## + recipe = FitRecipe() + recipe.addContribution(contribution) + for pdfgenerator, sg in zip(generators, spacegroups): + spacegroupparams = constrainAsSpaceGroup(pdfgenerator.phase, sg) + for par in spacegroupparams.latpars: + recipe.addVar( + par, fixed=False, tag="lat" + ) # set initial value is also possible + for par in spacegroupparams.adppars: + recipe.addVar(par, fixed=False, tag="adp") + for par in spacegroupparams.xyzpars: + recipe.addVar(par, fixed=False, tag="xyz") + recipe.addVar( + pdfgenerator.delta2, + fixed=False, + value=DELTA2_I, + tag="d2", + ) + recipe.addVar( + pdfgenerator.qdamp, + fixed=False, + name="Calib_Qdamp", + value=QDAMP_I, + tag="inst", + ) + recipe.addVar( + pdfgenerator.qbroad, + fixed=False, + name="Calib_Qbroad", + value=QBROAD_I, + tag="inst", + ) + ########################################################################### + # add equation parameters + + recipe.addVar(contribution.s1, value=1, tag="scale") + # add size parameter for nanoparticle refinement + # recipe.addVar(contribution.psize, PSIZE_I, tag="psize") + + # for multiple phase refinement, add scale restrain + # recipe.addVar(contribution.s2, value=0.5, tag="s2") + # recipe.constrain(contribution.s2, lb=0, ub=1) + ########################################################################### + for var_name, var_pack in ( + kwargs.get("previous_result", {}).get("variables", {}).items() + ): + if var_name in recipe._parameters: + recipe._parameters[var_name].setValue(var_pack["value"]) + recipe.fix("all") + tags = ["lat", "scale", "adp", "xyz", "d2", "all"] + if "lat" not in list(recipe._tagmanager.alltags()): + tags.remove("lat") + if "adp" not in list(recipe._tagmanager.alltags()): + tags.remove("adp") + if "xyz" not in list(recipe._tagmanager.alltags()): + tags.remove("xyz") + for tag in tags: + recipe.free(tag) + least_squares(recipe.residual, recipe.values, x_scale="jac") + fit_results = FitResults(recipe) + results_dict = {"variables": {}} + for name, val, unc in zip( + fit_results.varnames, fit_results.varvals, fit_results.varunc + ): + results_dict["variables"][name] = { + "value": val, + "uncertainty": unc, + } + results_dict["pdf"] = {} + results_dict["pdf"]["r"] = list(recipe.pdfcontribution.profile.x) + results_dict["pdf"]["calculated"] = list( + recipe.pdfcontribution.profile.ycalc + ) + results_dict["pdf"]["observed"] = list(recipe.pdfcontribution.profile.y) + results_dict["metrics"] = { + "residual": fit_results.residual, + "chi2": fit_results.chi2, + "rchi2": fit_results.rchi2, + "rw": fit_results.rw, + "cumrw": list(fit_results.cumrw), + "cumchi2": list(fit_results.cumchi2), + } + with open(kwargs["result_path"], "w") as f: + json.dump(results_dict, f, indent=4) + + +if __name__ == "__main__": + main(sys.argv[1]) diff --git a/news/refine-batch.rst b/news/refine-batch.rst new file mode 100644 index 0000000..2edb0e7 --- /dev/null +++ b/news/refine-batch.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news added: Migrate the refinement functionality. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 1a575fd..d0ef65f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,7 +16,7 @@ maintainers = [ description = "GUI for batch refinements of multiple PDF datasets" keywords = ['diffraction', 'PDF', 'X-ray', 'neutron'] readme = "README.rst" -requires-python = ">=3.12, <3.15" +requires-python = ">=3.11, <3.14" classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', @@ -27,9 +27,9 @@ classifiers = [ 'Operating System :: Microsoft :: Windows', 'Operating System :: POSIX', 'Operating System :: Unix', + 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', 'Programming Language :: Python :: 3.13', - 'Programming Language :: Python :: 3.14', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Scientific/Engineering :: Chemistry', ] @@ -51,7 +51,7 @@ exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) [project.scripts] -diffpy-batchpdfsuite = "diffpy.batchpdfsuite.app:main" +bpdfsuite = "diffpy.batchpdfsuite.batchpdfsuite_app:main" [tool.setuptools.dynamic] dependencies = {file = ["requirements/pip.txt"]} diff --git a/requirements/conda.txt b/requirements/conda.txt index 24ce15a..7455a05 100644 --- a/requirements/conda.txt +++ b/requirements/conda.txt @@ -1 +1,8 @@ numpy +traits +traitsui +mayavi +pyside6 +watchdog +jinja2 +# FIXME: add diffpy.apps once it is released diff --git a/requirements/pip.txt b/requirements/pip.txt index 24ce15a..dd6c7af 100644 --- a/requirements/pip.txt +++ b/requirements/pip.txt @@ -1 +1 @@ -numpy +chaco diff --git a/src/diffpy/batchpdfsuite/batchpdfsuite_app.py b/src/diffpy/batchpdfsuite/batchpdfsuite_app.py index cc0d3f9..c4bd9c4 100644 --- a/src/diffpy/batchpdfsuite/batchpdfsuite_app.py +++ b/src/diffpy/batchpdfsuite/batchpdfsuite_app.py @@ -1,33 +1,52 @@ -import argparse +import sys -from diffpy.batchpdfsuite.version import __version__ # noqa +from pyface.api import ImageResource, SplashScreen +from traits.etsconfig.api import ETSConfig + +from diffpy.batchpdfsuite.batchpdfsuite_gui import BatchPDFsuiteGUI +from diffpy.batchpdfsuite.help import IMAGE_DIR + +# break if help passed to the args +sysargv = sys.argv[1:] +# if ('--help' in sysargv) or('-h' in sysargv): +# from dpx.srxplanargui.srxconfig import SrXconfig +# SrXconfig(args=sysargv) + +ETSConfig.toolkit = "qt" + + +# open splash screen +def maybe_show_splash(argv): + if any(aa in ("-h", "--help") for aa in argv): + return None + + try: + splash = SplashScreen( + image=ImageResource(str(IMAGE_DIR / "splash.png")), + show_log_messages=False, + ) + if splash is not None: + splash.open() + return splash + except Exception: + return None + + +def running_under_pytest(): + return "pytest" in sys.modules + + +splash = None +if not running_under_pytest(): + splash = maybe_show_splash(sysargv) def main(): - parser = argparse.ArgumentParser( - prog="diffpy.batchpdfsuite", - description=( - "GUI for batch refinements of multiple PDF datasets\n\n" - "For more information, visit: " - "https://github.com/diffpy/diffpy.batchpdfsuite/" - ), - formatter_class=argparse.RawDescriptionHelpFormatter, - ) - - parser.add_argument( - "--version", - action="store_true", - help="Show the program's version number and exit", - ) - - args = parser.parse_args() - - if args.version: - print(f"diffpy.batchpdfsuite {__version__}") - else: - # Default behavior when no arguments are given - parser.print_help() + gui = BatchPDFsuiteGUI(splash=splash) + gui.configure_traits(view="traits_view") + return if __name__ == "__main__": - main() + sys.exit(main()) + # main() diff --git a/src/diffpy/batchpdfsuite/batchpdfsuite_gui.py b/src/diffpy/batchpdfsuite/batchpdfsuite_gui.py new file mode 100644 index 0000000..c6423c5 --- /dev/null +++ b/src/diffpy/batchpdfsuite/batchpdfsuite_gui.py @@ -0,0 +1,98 @@ +from pyface.api import ImageResource +from traits.api import Any, HasTraits, Instance +from traitsui.api import Action, HGroup, InstanceEditor, Item, VGroup, View +from traitsui.menu import ToolBar + +from diffpy.batchpdfsuite.help import IMAGE_DIR +from diffpy.batchpdfsuite.refinement_config import RefinementConfig +from diffpy.batchpdfsuite.refinement_editor import LogDialog +from diffpy.batchpdfsuite.refinement_io import ( + SimpleSelectFiles, + SimpleSelectFolder, +) + +toolbar_settings = Action( + name="settings", + action="_settings", + tooltip="Configure the settings for PDF refinement", + image=ImageResource(str(IMAGE_DIR / "gear.png")), +) +toolbar_refinement_log = Action( + name="log", + action="_refinement_log", + tooltip="Display the runtime output for PDF refinement", + image=ImageResource(str(IMAGE_DIR / "text.png")), +) + +toolbar_help = Action( + name="help", + action="_help", + tooltip="Quick start", + image=ImageResource(str(IMAGE_DIR / "info.png")), +) + +toolbar = ToolBar( + toolbar_settings, + toolbar_refinement_log, + toolbar_help, + image_size=(32, 32), + show_tool_names=False, +) + + +class BatchPDFsuiteGUI(HasTraits): + splash = Any + exp_files = Instance(SimpleSelectFolder, ()) + phase_files = Instance(SimpleSelectFiles, ()) + refinement_configuration = Instance(RefinementConfig) + log_dialog = Instance(LogDialog, ()) + + def __init__(self, *args, **kargs): + super().__init__(*args, **kargs) + self.refinement_configuration = RefinementConfig( + structure_files_selector=self.phase_files, + profile_folder_selector=self.exp_files, + log_dialog=self.log_dialog, + ) + if self.splash is not None: + self.splash.close() + + def _refinement_log(self): + self.log_dialog.edit_traits("log_view") + return + + def _settings(self): + pass + + def _help(self): + pass + + traits_view = View( + HGroup( + VGroup( + Item( + "exp_files", + style="custom", + editor=InstanceEditor(view="traits_view"), + show_label=False, + ), + Item( + "phase_files", + style="custom", + editor=InstanceEditor(view="traits_view"), + show_label=False, + ), + ), + Item( + "refinement_configuration", + style="custom", + editor=InstanceEditor(view="traits_view"), + show_label=False, + ), + ), + toolbar=toolbar, + resizable=True, + title="Batch PDF Refinement Suite", + width=800, + height=600, + ) diff --git a/src/diffpy/batchpdfsuite/functions.py b/src/diffpy/batchpdfsuite/functions.py deleted file mode 100644 index e7e2c8e..0000000 --- a/src/diffpy/batchpdfsuite/functions.py +++ /dev/null @@ -1,31 +0,0 @@ -import numpy as np - - -def dot_product(a, b): - """Compute the dot product of two vectors of any size. - - Ensure that the inputs, a and b, are of the same size. - The supported types are "array_like" objects, which can - be converted to a NumPy array. Examples include lists and tuples. - - Parameters - ---------- - a : array_like - The first input vector. - b : array_like - The second input vector. - - Returns - ------- - float - The dot product of the two vectors. - - Examples - -------- - Compute the dot product of two lists: - >>> a = [1, 2, 3] - >>> b = [4, 5, 6] - >>> dot_product(a, b) - 32.0 - """ - return float(np.dot(a, b)) diff --git a/src/diffpy/batchpdfsuite/help.py b/src/diffpy/batchpdfsuite/help.py new file mode 100644 index 0000000..c7678fb --- /dev/null +++ b/src/diffpy/batchpdfsuite/help.py @@ -0,0 +1,11 @@ +from pathlib import Path + +from traits.api import HasTraits + +PACKAGE_DIR = Path(__file__).resolve().parent +IMAGE_DIR = PACKAGE_DIR / "images" + + +# FIXME: add quick start guide for the help button +class SuiteHelp(HasTraits): + pass diff --git a/src/diffpy/batchpdfsuite/images/gear.png b/src/diffpy/batchpdfsuite/images/gear.png new file mode 100644 index 0000000..bc26615 Binary files /dev/null and b/src/diffpy/batchpdfsuite/images/gear.png differ diff --git a/src/diffpy/batchpdfsuite/images/info.png b/src/diffpy/batchpdfsuite/images/info.png new file mode 100644 index 0000000..9a4616a Binary files /dev/null and b/src/diffpy/batchpdfsuite/images/info.png differ diff --git a/src/diffpy/batchpdfsuite/images/splash.png b/src/diffpy/batchpdfsuite/images/splash.png new file mode 100755 index 0000000..88981d5 Binary files /dev/null and b/src/diffpy/batchpdfsuite/images/splash.png differ diff --git a/src/diffpy/batchpdfsuite/images/text.png b/src/diffpy/batchpdfsuite/images/text.png new file mode 100644 index 0000000..6060a13 Binary files /dev/null and b/src/diffpy/batchpdfsuite/images/text.png differ diff --git a/src/diffpy/batchpdfsuite/refinement_config.py b/src/diffpy/batchpdfsuite/refinement_config.py new file mode 100644 index 0000000..6214021 --- /dev/null +++ b/src/diffpy/batchpdfsuite/refinement_config.py @@ -0,0 +1,460 @@ +import json +import re +import subprocess +import tempfile +import threading +import time +from datetime import datetime +from pathlib import Path + +import jinja2 +from pyface.api import OK, DirectoryDialog +from traits.api import ( + Any, + Bool, + Button, + DelegatesTo, + Dict, + Directory, + Enum, + File, + HasTraits, + Instance, + Int, + List, + Property, + Str, + observe, +) +from traitsui.api import ( + FileEditor, + Handler, + HGroup, + Item, + ObjectColumn, + TableEditor, + View, + spring, +) + +from diffpy.apps.app_runmacro import MacroParser +from diffpy.batchpdfsuite.refinement_editor import ( + LogDialog, + TextFileEditorDialog, +) +from diffpy.batchpdfsuite.refinement_io import ( + SimpleSelectFiles, + SimpleSelectFolder, +) + + +class Task(HasTraits): + profile_file = Str() + result_dict = Dict() + status = Enum("completed", "working", "waiting") + + +class _TaskColumn(ObjectColumn): + def get_value(self, obj): + return Path(obj.profile_file).name + + def get_text_color(self, obj): + return "black" if obj.status == "completed" else "gray" + + +_task_table_editor = TableEditor( + columns=[ + _TaskColumn( + name="profile_file", + label="Task", + editable=False, + ), + ], + editable=False, + sortable=False, + selected="selected_task", + dclick="task_dclick", +) + + +class _RefinementConfigHandler(Handler): + def object_task_dclick_changed(self, info): + task = info.object.selected_task + if task and task.status == "completed": + dialog = TextFileEditorDialog( + file_content=json.dumps(task.result_dict, indent=4) + ) + dialog.edit_traits() + + +class RefinementTasks(HasTraits): + tasks = List(Task) + progress_text = Property(Str, depends_on="tasks.status") + reload_button = Button("Reload") + save_button = Button("Save to...") + profile_files = List(Str) + sorting_number = List(Int) + + def _tasks_default(self): + return [] + + def _get_progress_text(self): + total = len(self.tasks) + done = sum(1 for task in self.tasks if task.status == "completed") + return f"{done} / {total} tasks completed" + + def _reload_button_fired(self): + self._reload_tasks() + + def _save_button_fired(self): + self._save_tasks() + + def add_log(self, new_logs=""): + # virtual method + pass + + @observe("profile_files, profile_files.items") + def _update_tasks(self, event): + existing_files = [task.profile_file for task in self.tasks] + for file in self.profile_files: + if file not in existing_files: + self.tasks.append(Task(profile_file=file, status="waiting")) + if self.always_sort and self.sorting_regex: + self._sort_tasks(self.sorting_regex) + return + + def _reload_tasks(self): + self.tasks = [ + Task(profile_file=file, status="waiting") + for file in self.profile_files + ] + if self.always_sort and self.sorting_regex: + self._sort_tasks(self.sorting_regex) + + def _save_tasks(self): + # FIXME: save to a SQLite database in the future + dialog = DirectoryDialog() + if dialog.open() == OK: + dest_folder = dialog.path + for task in self.tasks: + if task.status == "completed": + dest_path = ( + Path(dest_folder) / Path(task.profile_file).name + ) + with open(dest_path.with_suffix(".json"), "w") as f: + json.dump(task.result_dict, f, indent=4) + + sorting_regex = Str("") + apply_regex_button = Button("Apply") + ascending_sort = Bool(True) + always_sort = Bool(False) + + def _apply_regex_button_fired(self): + self._sort_tasks(self.sorting_regex) + + def _sort_tasks(self, regex): + # handle wrong regex + if not self.sorting_regex: + return + try: + pattern = re.compile(regex) + + def sort_key(f): + m = pattern.search(Path(f).name) + if m is None: + raise re.error( + f"Regex did not match filename: {Path(f).name}" + ) + return float(m.group(0)) + + self.profile_files = sorted( + self.profile_files, + key=sort_key, + reverse=not self.ascending_sort, + ) + except (re.error, ValueError) as e: + self.log_dialog.add(f"Error applying sorting regex: {e}") + # handle conflict with existing completed tasks + completed_files = [ + task.profile_file + for task in self.tasks + if task.status == "completed" + ] + if completed_files != self.profile_files[: len(completed_files)]: + self.log_dialog.add( + "Error applying sorting regex: " + "The order of the updated tasks conflict " + "with the existing completed tasks. This results in " + "ambiguous chaining configuration.\n" + "Please check the regular expression to extract order " + "number for the sorting, or run tasks again with the " + "updated profiles." + ) + # reorder tasks + for i in range(len(completed_files), len(self.tasks)): + self.tasks[i].profile_file = self.profile_files[i] + + +class RefinementConfig(RefinementTasks): + # run configuration + instruction_file = File() + instruction_text = Str("") + instruction_type = Enum("macro", "code") + run_event = Instance(threading.Event) + is_running = Property(Bool) + result_folder = Directory() + + # log + log_dialog = Instance(LogDialog) + + # profiles and structures + structure_files_selector = Instance(SimpleSelectFiles) + profile_folder_selector = Instance(SimpleSelectFolder) + + structure_files = DelegatesTo( + "structure_files_selector", prefix="named_path" + ) # [(name, path), ...] + profile_files = DelegatesTo( + "profile_folder_selector", prefix="files_path" + ) # [path1, path2, ...] + + def _run_event_default(self): + event = threading.Event() + event.clear() + return event + + def _get_is_running(self): + return self.run_event.is_set() + + @observe("profile_folder_selector.folder_path") + def _update_profile_files(self, event): + self._reload_tasks() + if not self.profile_files: + return + # FIXME: determine the result folder once profile folder is set + # so that results can be saved automatically. + result_folder_path = ( + Path(self.profile_folder_selector.folder_path) / "fit_results" + ) + if result_folder_path.exists() and not result_folder_path.is_dir(): + raise NotADirectoryError( + f"Error creating result folder: {result_folder_path} " + "already exists and is not a directory." + ) + if not result_folder_path.exists(): + result_folder_path.mkdir(parents=True, exist_ok=True) + self.result_folder = str(result_folder_path) + + # refine tasks + start_button = Button("Start") + stop_button = Button("Stop") + sequential_flag = Bool(False) + run_thread = Instance(threading.Thread) + # self.tasks defined in the parent class + selected_task = Instance(Task) + dclicked_task = Instance(Task) + task_dclick = Any() + + def _selected_task_default(self): + return None + + def _start_button_fired(self): + if not self.tasks: + return + if not self.selected_task: + self.selected_task = self.tasks[0] + if not self.instruction_file: + raise ValueError("Instruction file is not specified.") + if not self.structure_files: + raise ValueError("Structure files are not specified.") + start_ind = self.tasks.index(self.selected_task) + for i in range(start_ind, len(self.tasks)): + self.tasks[i].status = "waiting" + self.run_event.set() + self.run_thread = threading.Thread( + target=self._run_job, args=(start_ind,), daemon=True + ) + self.run_thread.start() + + def _run_job(self, start_ind): + ind = start_ind + while self.run_event.is_set(): + if ind >= len(self.tasks): + time.sleep(1) # wait for new tasks + continue + task = self.tasks[ind] + if ( + self.sequential_flag + and ind > 0 + and self.tasks[ind - 1].status == "completed" + ): + previous_task = self.tasks[ind - 1] + else: + previous_task = None + task.status = "working" + self._submit_a_task(task, previous_task) + ind += 1 + + def _stop_button_fired(self): + self.run_event.clear() + if self.run_thread: + self.run_thread.join(timeout=5) + + def _submit_a_task(self, task, previous_task=None): + previous_result = previous_task.result_dict if previous_task else {} + task.status = "working" + self.log_dialog.add(f"Starting task: {Path(task.profile_file).name}") + result_path = tempfile.NamedTemporaryFile( + mode="w", suffix=".json", delete=False + ) + result_path.close() + result_path = str(result_path.name) + script_path = str(self.instruction_file) + if self.instruction_type == "code": + args = {"profile": task.profile_file} + args["structures"] = {} + for name, path in self.structure_files: + args["structures"][name] = path + args["result_path"] = result_path + args["previous_result"] = previous_result + argument_path = tempfile.NamedTemporaryFile( + mode="w", suffix=".json", delete=False + ) + argument_path.write(json.dumps(args)) + argument_path.close() + argument_path = str(argument_path.name) + proc = subprocess.Popen( + ["python", script_path, argument_path], + stdout=subprocess.PIPE, + stderr=subprocess.STDOUT, + text=True, + ) + for line in proc.stdout: + self.log_dialog.add("STDOUT: " + line.strip()) + proc.wait() + Path(argument_path).unlink(missing_ok=True) + if proc.returncode != 0: + task.status = "waiting" + self.log_dialog.add( + f"Task failed with exit code {proc.returncode}" + ) + self.run_event.clear() + return + else: + script_template = jinja2.Template(Path(script_path).read_text()) + context = { + "diffpy": { + "profile_path": task.profile_file, + "result_path": result_path, + "structure_path": self.structure_files[0][1], + } + } + script_content = script_template.render(**context) + self.log_dialog.add( + f"Running macro script for task:\n{script_content}" + ) + try: + # FIXME: Support multiple phases refinement in the future + parser = MacroParser() + parser.parse(script_content) + # FIXME: `diffpy.app.runmacro` save and read variables values + # into results_dict['variables'][var_name]['value'] by + # default + for var_name, var_pack in previous_result.get( + "variables", {} + ).items(): + parser.inputs[ + "set_initial_variable_values.variable_name_to_value" + ][var_name] = var_pack["value"] + parser.preprocess() + parser.run() + except Exception as e: + self.log_dialog.add(f"Error parsing macro script: {e}") + task.status = "waiting" + self.run_event.clear() + return + task.status = "completed" + task.result_dict = json.loads(Path(result_path).read_text()) + self.log_dialog.add(f"Task completed: {Path(task.profile_file).name}") + Path(result_path).unlink(missing_ok=True) + save_path = Path(self.result_folder) / ( + Path(task.profile_file).stem + ".json" + ) + # FIXME: when result file already exists, save with a timestamp. + if save_path.exists(): + save_path = Path(self.result_folder) / ( + Path(task.profile_file).stem + + datetime.now().strftime("_%Y%m%d_%H%M%S") + + ".json" + ) + Path(save_path).write_text(json.dumps(task.result_dict)) + + traits_view = View( + # run config + HGroup( + Item( + "instruction_type", + label="Type", + enabled_when="not is_running", + ), + Item( + "instruction_file", + label="File", + editor=FileEditor(dialog_style="open"), + visible_when="input_mode == 'from_file'", + enabled_when="not is_running", + ), + label="Run configuration", + show_border=True, + ), + # run control + HGroup( + Item( + "start_button", + show_label=False, + enabled_when="not is_running", + ), + Item( + "stop_button", + show_label=False, + enabled_when="is_running", + ), + Item( + "sequential_flag", + label="Sequential", + tooltip="Whether to run tasks sequentially.", + enabled_when="not is_running", + ), + ), + # sorting config + HGroup( + Item( + "sorting_regex", + label="Sorting regex", + tooltip="Regex to sort profile files before task generation", + width=150, + ), + Item("apply_regex_button", show_label=False), + Item("ascending_sort", label="Ascending", show_label=True), + Item("always_sort", label="Always", show_label=True), + ), + # task column + Item( + "tasks", + editor=_task_table_editor, + show_label=False, + springy=True, + ), + HGroup( + Item("progress_text", style="readonly", show_label=False), + spring, + Item("reload_button", show_label=False), + Item("save_button", show_label=False), + ), + resizable=True, + handler=_RefinementConfigHandler(), + ) + + +if __name__ == "__main__": + pass diff --git a/src/diffpy/batchpdfsuite/refinement_editor.py b/src/diffpy/batchpdfsuite/refinement_editor.py new file mode 100644 index 0000000..99b7c2f --- /dev/null +++ b/src/diffpy/batchpdfsuite/refinement_editor.py @@ -0,0 +1,89 @@ +from pathlib import Path + +from traits.api import Bool, Button, HasTraits, Str +from traitsui.api import ( + Action, + CancelButton, + Handler, + Item, + TextEditor, + View, + message, +) + + +class TextFileEditorDialog(HasTraits): + file_content = Str() + saved = Bool(False) + + class _Handler(Handler): + def save(self, info): + info.object.saved = True + info.ui.dispose() + + traits_view = View( + Item( + "file_content", + show_label=False, + style="custom", + editor=TextEditor(multi_line=True), + ), + title="Edit File", + buttons=[Action(name="Save", action="save"), CancelButton], + kind="modal", + width=700, + height=500, + resizable=True, + handler=_Handler(), + ) + + +def show_file_editor_dialog(file_path): + """Open a modal dialog for editing plain text files.""" + if not file_path or not Path(file_path).exists(): + message(f"File does not exist: {file_path}", title="Warning") + return + + try: + content = Path(file_path).read_text(encoding="utf-8") + except Exception as exc: + message(f"Unable to read file:\n{exc}", title="Warning") + return + + dialog = TextFileEditorDialog(file_content=content) + dialog.edit_traits() + if not dialog.saved: + return + + try: + Path(file_path).write_text(dialog.file_content, encoding="utf-8") + except Exception as exc: + message(f"Unable to save file:\n{exc}", title="Warning") + + +class LogDialog(HasTraits): + logs = Str("") + clear_button = Button("Clear") + + log_view = View( + Item( + "logs", + style="custom", + editor=TextEditor(read_only=True, multi_line=True), + show_label=False, + ), + Item("clear_button", show_label=False), + title="Logs", + width=600, + height=400, + resizable=True, + ) + + def add(self, new_logs): + self.logs += new_logs + "\n" + + def _clear_button_fired(self): + self.logs = "" + + +logdialog = LogDialog() diff --git a/src/diffpy/batchpdfsuite/refinement_io.py b/src/diffpy/batchpdfsuite/refinement_io.py new file mode 100644 index 0000000..72c08cf --- /dev/null +++ b/src/diffpy/batchpdfsuite/refinement_io.py @@ -0,0 +1,231 @@ +from pathlib import Path + +from pyface.api import OK, FileDialog +from pyface.ui.qt.directory_dialog import DirectoryDialog +from traits.api import ( + Bool, + Button, + Event, + HasTraits, + Instance, + List, + Str, + Tuple, + observe, +) +from traitsui.api import ( + HGroup, + Item, + TableEditor, + View, + message, +) +from traitsui.table_column import ObjectColumn +from watchdog.events import FileSystemEventHandler +from watchdog.observers import Observer + +from diffpy.batchpdfsuite.refinement_editor import show_file_editor_dialog + + +def _display_file_path_format_func(path_string, len_limit=10): + if len(path_string) > len_limit: + path_parts = Path(path_string).parts[1:] + index = 1 + while len(str(Path(*path_parts[-index:]))) < len_limit: + index += 1 + index = index - 1 if index != 1 else 1 + parts = ["...", *path_parts[-index:]] + return str(Path(*parts)) + else: + return path_string + + +class FileEntry(HasTraits): + file_name = Str() + file_path = Str() + + +class SimpleSelectFiles(HasTraits): + current_file_path = Str() + current_file_name = Str() + named_path = List(Tuple) + displayed_named_paths = List(Instance(FileEntry)) + select_file = Button("Select File") + add_file = Button("Add File") + clear_file = Button("Clear") + selected_entry = Instance(FileEntry) + dclick = Event() + + def _select_file_fired(self): + dialog = FileDialog(action="open") + + if dialog.open() == OK: + self.current_file_path = dialog.path + + @observe("current_file_path") + def _update_current_file_name(self, event): + if Path(self.current_file_path).is_file(): + self.current_file_name = Path(event.new).stem + + def _clear_file_fired(self): + self.named_path.clear() + self.displayed_named_paths.clear() + + def _add_file_fired(self): + if self.named_path: + all_names, all_files = list(zip(*self.named_path)) + if self.current_file_name in all_names: + message( + f"Duplicated name: {self.current_file_name}", + title="Warning", + ) + return + if self.current_file_path in all_files: + message( + f"Duplicated path: {self.current_file_path}", + title="Warning", + ) + return + if not self.current_file_name.isidentifier(): + message( + f"{self.current_file_name} is not a valid identifier", + title="Warning", + ) + return + if self.current_file_path != "": + self.named_path.append( + (self.current_file_name, self.current_file_path) + ) + self.current_file_path = "" + self.current_file_name = "" + return + + @observe("dclick") + def _open_selected_file_in_editor(self, event): + if self.selected_entry: + show_file_editor_dialog(self.selected_entry.file_path) + + @observe("named_path.items") + def _update_displayed_named_paths(self, event): + self.displayed_named_paths = [ + FileEntry(file_name=item[0], file_path=item[1]) + for item in self.named_path + ] + + table_editor = TableEditor( + columns=[ + ObjectColumn(name="file_name", label="Name"), + ObjectColumn(name="file_path", label="Path"), + ], + editable=False, + sortable=False, + selection_mode="row", + selected="selected_entry", + dclick="dclick", + ) + + traits_view = View( + Item( + "displayed_named_paths", + editor=table_editor, + show_label=False, + ), + HGroup( + Item("select_file", show_label=False), + Item( + "current_file_path", + show_label=False, + style="readonly", + format_func=_display_file_path_format_func, + width=80, + ), + Item("current_file_name", show_label=False), + Item("add_file", show_label=False), + Item("clear_file", show_label=False), + ), + ) + + +class FolderWatcher(FileSystemEventHandler): + def __init__(self, app): + self.app = app + + def on_created(self, event): + self.app.refresh = True + + def on_deleted(self, event): + self.app.refresh = True + + def on_modified(self, event): + self.app.refresh = True + + +class SimpleSelectFolder(HasTraits): + folder_path = Str + files_path = List(Str) + displayed_files_path = List(Instance(FileEntry)) + select_folder = Button("Select Folder") + refresh = Button("Refresh") + watch = Bool(False) + observer = None + # NOTE: add supported file types here + experiment_file_types = [".gr"] + selected_entry = Instance(FileEntry) + dclick = Event() + + def _select_folder_fired(self): + dialog = DirectoryDialog(action="open") + if dialog.open() == OK: + self.folder_path = dialog.path + + @observe("folder_path, refresh") + def _update_files_path(self, event): + self.files_path = [ + str(f) + for f in Path(self.folder_path).iterdir() + if f.suffix in self.experiment_file_types + ] + self.displayed_files_path = [ + FileEntry(file_name=Path(f).name, file_path=f) + for f in self.files_path + ] + + def _watch_changed(self, event): + if not self.folder_path: + return + if not event: # turn-off watching + if self.observer: + self.observer.stop() + self.observer.join() + else: + self.observer = Observer() + self.observer.schedule(FolderWatcher(self), self.folder_path) + self.observer.start() + + @observe("dclick") + def _open_selected_file_in_editor(self, event): + if self.selected_entry: + show_file_editor_dialog(self.selected_entry.file_path) + + table_editor = TableEditor( + columns=[ + ObjectColumn(name="file_name", label="Name"), + ], + editable=False, + sortable=False, + selection_mode="row", + selected="selected_entry", + dclick="dclick", + ) + traits_view = View( + Item( + "displayed_files_path", + show_label=False, + editor=table_editor, + ), + HGroup( + Item("select_folder", show_label=False, enabled_when="not watch"), + Item("refresh", show_label=False), + Item("watch"), + ), + ) diff --git a/tests/test_functions.py b/tests/test_functions.py deleted file mode 100644 index 6385580..0000000 --- a/tests/test_functions.py +++ /dev/null @@ -1,40 +0,0 @@ -import numpy as np -import pytest - -from diffpy.batchpdfsuite import functions # noqa - - -def test_dot_product_2D_list(): - a = [1, 2] - b = [3, 4] - expected = 11.0 - actual = functions.dot_product(a, b) - assert actual == expected - - -def test_dot_product_3D_list(): - a = [1, 2, 3] - b = [4, 5, 6] - expected = 32.0 - actual = functions.dot_product(a, b) - assert actual == expected - - -@pytest.mark.parametrize( - "a, b, expected", - [ - # Test whether the dot product function works with 2D and 3D vectors - # C1: lists, expect correct float output - ([1, 2], [3, 4], 11.0), - ([1, 2, 3], [4, 5, 6], 32.0), - # C2: tuples, expect correct float output - ((1, 2), (3, 4), 11.0), - ((1, 2, 3), (4, 5, 6), 32.0), - # C3: numpy arrays, expect correct float output - (np.array([1, 2]), np.array([3, 4]), 11.0), - (np.array([1, 2, 3]), np.array([4, 5, 6]), 32.0), - ], -) -def test_dot_product(a, b, expected): - actual = functions.dot_product(a, b) - assert actual == expected