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AndrewSazonovAndrewSazonov
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Fix Pixi platform setup in package CI (#216)
* Fix pixi platform setup in CI * Configure CI Pixi rich platforms * Format non-Python documentation files
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Lines changed: 76 additions & 41 deletions

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‎.github/workflows/pypi-test.yml‎

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@@ -40,29 +40,43 @@ jobs:
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- name: Init pixi project
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run: pixi init easydiffraction
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- name: Set the minimum system requirements
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- name: Configure Pixi platforms
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working-directory: easydiffraction
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shell: bash
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run: |
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pixi project system-requirements add macos 14.0
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pixi project system-requirements add glibc 2.35
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- name: Add Python 3.14 from Conda
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set -euo pipefail
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case "$RUNNER_OS" in
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Linux)
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pixi_platforms='[{ name = "linux-64-glibc-2-35", platform = "linux-64", glibc = "2.35" }]'
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;;
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macOS)
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pixi_platforms='[{ name = "osx-arm64-macos-14-0", platform = "osx-arm64", macos = "14.0" }]'
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;;
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Windows)
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pixi_platforms='["win-64"]'
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;;
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*)
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echo "Unsupported runner OS: $RUNNER_OS"
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exit 1
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;;
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esac
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PIXI_PLATFORMS="$pixi_platforms" python -c 'import os, pathlib; path = pathlib.Path("pixi.toml"); text = path.read_text(); path.write_text(text.replace(text.split("platforms = ", 1)[1].split("\n", 1)[0], os.environ["PIXI_PLATFORMS"], 1))'
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pixi workspace platform list
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- name: Add Python 3.14
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working-directory: easydiffraction
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run: pixi add "python=3.14"
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# GNU Scientific Library (required by diffpy.pdffit2)
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# libc++ for macOS (required by diffpy.pdffit2)
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- name: Add other Conda dependencies
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working-directory: easydiffraction
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run: |
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pixi add gsl
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pixi add --platform osx-arm64 libcxx
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#- name: Add pycrysfml calculator from custom PyPI index
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# working-directory: easydiffraction
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# run: |
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# echo '' >> pixi.toml
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# echo '[pypi-dependencies]' >> pixi.toml
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# echo 'pycrysfml = { version = ">=0.2.1", index = "https://easyscience.github.io/pypi/" }' >> pixi.toml
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- name: Add easydiffraction (with dev dependencies) from PyPI
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working-directory: easydiffraction
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run: pixi add --pypi "easydiffraction[dev]"

‎.github/workflows/test.yml‎

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@@ -231,14 +231,32 @@ jobs:
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pixi init easydiffraction_py$py_ver
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cd easydiffraction_py$py_ver
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echo "Setting the minimum system requirements"
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pixi project system-requirements add macos 14.0
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pixi project system-requirements add glibc 2.35
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echo "Adding Python $py_ver"
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echo "Configure Pixi platforms"
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case "$RUNNER_OS" in
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Linux)
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pixi_platforms='[{ name = "linux-64-glibc-2-35", platform = "linux-64", glibc = "2.35" }]'
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;;
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macOS)
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pixi_platforms='[{ name = "osx-arm64-macos-14-0", platform = "osx-arm64", macos = "14.0" }]'
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;;
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Windows)
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pixi_platforms='["win-64"]'
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;;
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*)
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echo "Unsupported runner OS: $RUNNER_OS"
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exit 1
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;;
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esac
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PIXI_PLATFORMS="$pixi_platforms" python -c 'import os, pathlib; path = pathlib.Path("pixi.toml"); text = path.read_text(); path.write_text(text.replace(text.split("platforms = ", 1)[1].split("\n", 1)[0], os.environ["PIXI_PLATFORMS"], 1))'
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pixi workspace platform list
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echo "Add Python $py_ver"
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pixi add "python=$py_ver"
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echo "Adding GNU Scientific Library (required by diffpy.pdffit2)"
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# Add other Conda dependencies
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echo "Add GNU Scientific Library (required by diffpy.pdffit2)"
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pixi add gsl
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# diffpy.pdffit2 wheel links @rpath/libc++.1.dylib, which must be
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echo "Adding libc++ for macOS (required by diffpy.pdffit2)"
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pixi add --platform osx-arm64 libcxx
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# Doing this in a hacky way, as pixi does not support adding
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# dependencies from a custom PyPI index with a CLI command without
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# specifying full wheel name.
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#echo "Adding pycrysfml from custom PyPI index"
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#echo '' >> pixi.toml
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#echo '[pypi-dependencies]' >> pixi.toml
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#echo 'pycrysfml = { version = ">=0.2.1", index = "https://easyscience.github.io/pypi/" }' >> pixi.toml
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echo "Looking for wheel in ../dist/py$py_ver/"
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ls -l "../dist/py$py_ver/"
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@@ -267,7 +277,7 @@ jobs:
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whl_abs_path="$(python -c 'import os,sys; print(os.path.abspath(sys.argv[1]))' "${whl_path[0]}")"
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echo "Adding easydiffraction from: $whl_abs_path"
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echo "Add easydiffraction from: $whl_abs_path"
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pixi add --pypi "easydiffraction[dev] @ ${whl_abs_path}"
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echo "Exiting pixi project directory"

‎CONTRIBUTING.md‎

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@@ -42,8 +42,7 @@ Please make sure you follow the EasyScience organization-wide
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If you are not planning to contribute code, you may want to:
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- 🐞 Report a bug — see [Reporting Issues](#11-reporting-issues)
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- 🛡 Report a security issue — see
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[Security Issues](#12-security-issues)
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- 🛡 Report a security issue — see [Security Issues](#12-security-issues)
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- 💬 Ask a question or start a discussion at
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[Project Discussions](https://github.com/easyscience/diffraction-lib/discussions)
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‎docs/dev/adrs/accepted/iucr-cif-tag-alignment.md‎

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@@ -276,8 +276,10 @@ In `analysis/analysis.cif`:
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- Bayesian diagnostics, success/message/iterations/fitting*time,
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`result_kind`, `point_estimate_name`, fit-parameter posterior
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summaries, and the `_alias` / `_constraint` / `_joint_fit` /
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`\_sequential_fit*`registries — **stay under their current category names**. File-scoping to`analysis/analysis.cif`carries the disambiguation; no`\_easydiffraction\*\*`
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prefix is added in the default save.
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`\_sequential_fit*`registries — **stay under their current category
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names**. File-scoping to`analysis/analysis.cif`carries the
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disambiguation; no`\_easydiffraction\*\*` prefix is added in the
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default save.
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- The `_minimizer.*`, `_fitting_mode.*`, `_calculator.*` selectors stay
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under their current names for the same reason.
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‎docs/mkdocs.yml‎

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@@ -266,17 +266,22 @@ nav:
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- LaB6 FCJ asymmetry: verification/pd-neut-cwl_LaB6_fcj-asymmetry.ipynb
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- LaB6 absorption: verification/pd-neut-cwl_LaB6_absorption.ipynb
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- LBCO basic pseudo-Voigt: verification/pd-neut-cwl_LBCO_basic.ipynb
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- LBCO preferred orientation: verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
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- LBCO preferred orientation:
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verification/pd-neut-cwl_LBCO_preferred-orientation.ipynb
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- PbSO4 basic pseudo-Voigt: verification/pd-neut-cwl_PbSO4_basic.ipynb
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- PbSO4 Berar-Baldinozzi asymmetry: verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
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- PbSO4 Berar-Baldinozzi asymmetry:
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verification/pd-neut-cwl_PbSO4_beba-asymmetry.ipynb
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- Y2O3 isotropic ADPs: verification/pd-neut-cwl_Y2O3_isotropic-adp.ipynb
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- Y2O3 beta ADPs: verification/pd-neut-cwl_Y2O3_beta-adp.ipynb
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- Powder, neutron, time-of-flight:
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- Fe pseudo-Voigt profile: verification/pd-neut-tof_Fe_pseudo-voigt.ipynb
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- NCAF Jorgensen-Von Dreele (Gaussian): verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
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- NCAF Jorgensen-Von Dreele (Gaussian):
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verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb
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- Si Jorgensen profile: verification/pd-neut-tof_Si_jorgensen.ipynb
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- Si Jorgensen-Von Dreele profile: verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
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- Si Jorgensen-Von Dreele + size/strain: verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
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- Si Jorgensen-Von Dreele profile:
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verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb
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- Si Jorgensen-Von Dreele + size/strain:
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verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb
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- Diamond DREAM (ESS, McStas): verification/pd-neut-tof_diamond_dream.ipynb
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- Powder, X-ray, constant wavelength:
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- LiF single wavelength: verification/pd-xray-cwl_LiF_single.ipynb
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- Single crystal:
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- Pr2NiO4 basic (CWL): verification/sc-neut-cwl_Pr2NiO4_basic.ipynb
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- Tb2Ti2O7 basic (CWL): verification/sc-neut-cwl_Tb2Ti2O7_basic.ipynb
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- Tb2Ti2O7 isotropic extinction (CWL): verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.ipynb
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- Tb2Ti2O7 anisotropic ADPs (CWL): verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.ipynb
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- Tb2Ti2O7 isotropic extinction (CWL):
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verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.ipynb
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- Tb2Ti2O7 anisotropic ADPs (CWL):
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verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.ipynb
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- Taurine basic (TOF): verification/sc-neut-tof_taurine_basic.ipynb
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- Total scattering:
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- Ni gaussian-damped sinc: verification/total-neut-cwl_Ni_gaussian-damped-sinc.ipynb
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- Si gaussian-damped sinc: verification/total-neut-tof_Si_gaussian-damped-sinc.ipynb
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- NaCl gaussian-damped sinc: verification/total-xray_NaCl_gaussian-damped-sinc.ipynb
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- Ni gaussian-damped sinc:
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verification/total-neut-cwl_Ni_gaussian-damped-sinc.ipynb
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- Si gaussian-damped sinc:
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verification/total-neut-tof_Si_gaussian-damped-sinc.ipynb
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- NaCl gaussian-damped sinc:
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verification/total-xray_NaCl_gaussian-damped-sinc.ipynb
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- Command-Line:
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- Command-Line: cli/index.md
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- API Reference:

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