xrpd-toolbox 0.1__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (103) hide show
  1. xrpd_toolbox-0.1/.copier-answers.yml +21 -0
  2. xrpd_toolbox-0.1/.devcontainer/devcontainer.json +91 -0
  3. xrpd_toolbox-0.1/.github/CONTRIBUTING.md +27 -0
  4. xrpd_toolbox-0.1/.github/ISSUE_TEMPLATE/bug_report.md +21 -0
  5. xrpd_toolbox-0.1/.github/ISSUE_TEMPLATE/issue.md +13 -0
  6. xrpd_toolbox-0.1/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md +8 -0
  7. xrpd_toolbox-0.1/.github/pages/index.html +11 -0
  8. xrpd_toolbox-0.1/.github/pages/make_switcher.py +96 -0
  9. xrpd_toolbox-0.1/.github/workflows/_container.yml +68 -0
  10. xrpd_toolbox-0.1/.github/workflows/_dist.yml +37 -0
  11. xrpd_toolbox-0.1/.github/workflows/_pypi.yml +19 -0
  12. xrpd_toolbox-0.1/.github/workflows/_release.yml +32 -0
  13. xrpd_toolbox-0.1/.github/workflows/_test.yml +39 -0
  14. xrpd_toolbox-0.1/.github/workflows/_tox.yml +22 -0
  15. xrpd_toolbox-0.1/.github/workflows/ci.yml +54 -0
  16. xrpd_toolbox-0.1/.gitignore +84 -0
  17. xrpd_toolbox-0.1/.gitleaks.toml +19 -0
  18. xrpd_toolbox-0.1/.pre-commit-config.yaml +37 -0
  19. xrpd_toolbox-0.1/.python-version +1 -0
  20. xrpd_toolbox-0.1/.vscode/extensions.json +5 -0
  21. xrpd_toolbox-0.1/.vscode/launch.json +19 -0
  22. xrpd_toolbox-0.1/.vscode/settings.json +15 -0
  23. xrpd_toolbox-0.1/.vscode/tasks.json +16 -0
  24. xrpd_toolbox-0.1/Dockerfile +68 -0
  25. xrpd_toolbox-0.1/LICENSE +201 -0
  26. xrpd_toolbox-0.1/PKG-INFO +274 -0
  27. xrpd_toolbox-0.1/README.md +34 -0
  28. xrpd_toolbox-0.1/catalog-info.yaml +10 -0
  29. xrpd_toolbox-0.1/cifs/CeO2.cif +267 -0
  30. xrpd_toolbox-0.1/cifs/Lab6.cif +165 -0
  31. xrpd_toolbox-0.1/cifs/Si.cif +226 -0
  32. xrpd_toolbox-0.1/cifs/si_data.txt +62 -0
  33. xrpd_toolbox-0.1/config/i11/bad_channels.txt +2990 -0
  34. xrpd_toolbox-0.1/config/i11/mythen3_reduction_config.toml +192 -0
  35. xrpd_toolbox-0.1/pyproject.toml +163 -0
  36. xrpd_toolbox-0.1/renovate.json +40 -0
  37. xrpd_toolbox-0.1/setup.cfg +4 -0
  38. xrpd_toolbox-0.1/src/xrpd_toolbox/__init__.py +11 -0
  39. xrpd_toolbox-0.1/src/xrpd_toolbox/__main__.py +24 -0
  40. xrpd_toolbox-0.1/src/xrpd_toolbox/_version.py +24 -0
  41. xrpd_toolbox-0.1/src/xrpd_toolbox/core.py +724 -0
  42. xrpd_toolbox-0.1/src/xrpd_toolbox/data_loader.py +92 -0
  43. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/__init__.py +0 -0
  44. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/atom.py +74 -0
  45. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/background.py +257 -0
  46. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/constants/atom_form_factors.csv +212 -0
  47. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/constants/international_tables_of_crystallography.yaml +3404 -0
  48. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/constants/symmetry_operations.yaml +24300 -0
  49. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/constants.py +371 -0
  50. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/fit_statistics.py +201 -0
  51. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/fitting_core.py +687 -0
  52. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/form_factors.py +4096 -0
  53. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/lattice.py +285 -0
  54. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/peak_shape_functions.py +382 -0
  55. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/peaks.py +716 -0
  56. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/phase_matching.py +2 -0
  57. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/profile_calculation.py +1126 -0
  58. xrpd_toolbox-0.1/src/xrpd_toolbox/fit_engine/symmetry.py +334 -0
  59. xrpd_toolbox-0.1/src/xrpd_toolbox/gui/__init__,py +0 -0
  60. xrpd_toolbox-0.1/src/xrpd_toolbox/gui/bad_pixel_gui.py +475 -0
  61. xrpd_toolbox-0.1/src/xrpd_toolbox/gui/reprocessor.py +0 -0
  62. xrpd_toolbox-0.1/src/xrpd_toolbox/gui/reprocessor_gui.py +389 -0
  63. xrpd_toolbox-0.1/src/xrpd_toolbox/gui/waffle.py +117 -0
  64. xrpd_toolbox-0.1/src/xrpd_toolbox/i11/__init__.py +0 -0
  65. xrpd_toolbox-0.1/src/xrpd_toolbox/i11/angular_calibration.py +1236 -0
  66. xrpd_toolbox-0.1/src/xrpd_toolbox/i11/mythen.py +863 -0
  67. xrpd_toolbox-0.1/src/xrpd_toolbox/i11/mythen3_reduction_legacy.py +2247 -0
  68. xrpd_toolbox-0.1/src/xrpd_toolbox/i11/mythen_pyfai.py +180 -0
  69. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/__init__.py +0 -0
  70. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/eiger_500k.py +344 -0
  71. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/pe2ad.py +111 -0
  72. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/sample_alignment.py +376 -0
  73. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/sample_alignment_data/GaIn-94521.csv +121 -0
  74. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/sample_alignment_data/HKUST1-95018.csv +121 -0
  75. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/sample_alignment_data/NIST_Si-95016.csv +121 -0
  76. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/sample_alignment_data/NaCl-95017.csv +121 -0
  77. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/sample_alignment_data/carbon_black-94519.csv +121 -0
  78. xrpd_toolbox-0.1/src/xrpd_toolbox/i15_1/sample_alignment_data/water-94520.csv +121 -0
  79. xrpd_toolbox-0.1/src/xrpd_toolbox/plotting.py +73 -0
  80. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/__init__.py +0 -0
  81. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/cif_reader.py +134 -0
  82. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/graph.py +111 -0
  83. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/logger.py +31 -0
  84. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/messenger.py +210 -0
  85. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/mythen_utils.py +185 -0
  86. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/unit_conversion.py +134 -0
  87. xrpd_toolbox-0.1/src/xrpd_toolbox/utils/utils.py +568 -0
  88. xrpd_toolbox-0.1/src/xrpd_toolbox.egg-info/PKG-INFO +274 -0
  89. xrpd_toolbox-0.1/src/xrpd_toolbox.egg-info/SOURCES.txt +101 -0
  90. xrpd_toolbox-0.1/src/xrpd_toolbox.egg-info/dependency_links.txt +1 -0
  91. xrpd_toolbox-0.1/src/xrpd_toolbox.egg-info/entry_points.txt +2 -0
  92. xrpd_toolbox-0.1/src/xrpd_toolbox.egg-info/requires.txt +22 -0
  93. xrpd_toolbox-0.1/src/xrpd_toolbox.egg-info/top_level.txt +1 -0
  94. xrpd_toolbox-0.1/tests/conftest.py +0 -0
  95. xrpd_toolbox-0.1/tests/test_cli.py +9 -0
  96. xrpd_toolbox-0.1/tests/test_core.py +236 -0
  97. xrpd_toolbox-0.1/tests/test_eiger.py +49 -0
  98. xrpd_toolbox-0.1/tests/test_lattice.py +105 -0
  99. xrpd_toolbox-0.1/tests/test_mythen.py +97 -0
  100. xrpd_toolbox-0.1/tests/test_profile_calc.py +66 -0
  101. xrpd_toolbox-0.1/tests/test_sample_alignment.py +56 -0
  102. xrpd_toolbox-0.1/tests/test_utils.py +144 -0
  103. xrpd_toolbox-0.1/uv.lock +3364 -0
@@ -0,0 +1,21 @@
1
+ # Changes here will be overwritten by Copier
2
+ _commit: 5.0.3
3
+ _src_path: https://github.com/DiamondLightSource/python-copier-template.git
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+ author_email: richard.dixey@diamond.ac.uk
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+ author_name: Richard Dixey
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+ component_lifecycle: experimental
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+ component_owner: group:default/data-analysis
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+ component_type: library
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+ description: A repository for useful python data analysis tools for the X-ray powder
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+ diffraction beamlines at Diamond Light Source
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+ distribution_name: xrpd-toolbox
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+ docker: true
13
+ docker_debug: false
14
+ docs_type: README
15
+ git_platform: github.com
16
+ github_org: DiamondLightSource
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+ package_name: xrpd_toolbox
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+ pypi: true
19
+ repo_name: xrpd-toolbox
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+ strict_typing: false
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+ type_checker: pyright
@@ -0,0 +1,91 @@
1
+ // For format details, see https://containers.dev/implementors/json_reference/
2
+ {
3
+ "name": "Python 3 Developer Container",
4
+ "build": {
5
+ "dockerfile": "../Dockerfile",
6
+ "target": "developer",
7
+ "platform": "linux/amd64"
8
+ },
9
+ "remoteEnv": {
10
+ // Allow X11 apps to run inside the container
11
+ "DISPLAY": "${localEnv:DISPLAY}",
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+ // Put things that allow it in the persistent cache
13
+ "PRE_COMMIT_HOME": "/cache/pre-commit",
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+ "UV_CACHE_DIR": "/cache/uv",
15
+ "UV_PYTHON_CACHE_DIR": "/cache/uv-python",
16
+ // Make a venv that is specific for this workspace path as the cache is shared
17
+ "UV_PROJECT_ENVIRONMENT": "/cache/venv-for${localWorkspaceFolder}",
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+ // Do the equivalent of "activate" the venv so we don't have to "uv run" everything
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+ "VIRTUAL_ENV": "/cache/venv-for${localWorkspaceFolder}",
20
+ "PATH": "/cache/venv-for${localWorkspaceFolder}/bin:${containerEnv:PATH}"
21
+ },
22
+ "customizations": {
23
+ "vscode": {
24
+ // Set *default* container specific settings.json values on container create.
25
+ "settings": {
26
+ // Use the container's python by default
27
+ "python.defaultInterpreterPath": "/cache/venv-for${localWorkspaceFolder}/bin/python",
28
+ // Don't activate the venv as it is already in the PATH
29
+ "python.terminal.activateEnvInCurrentTerminal": false,
30
+ "python.terminal.activateEnvironment": false,
31
+ // Workaround to prevent garbled python REPL in the terminal
32
+ // https://github.com/microsoft/vscode-python/issues/25505
33
+ "python.terminal.shellIntegration.enabled": false
34
+ },
35
+ // Add the IDs of extensions you want installed when the container is created.
36
+ "extensions": [
37
+ "ms-python.python",
38
+ "github.vscode-github-actions",
39
+ "tamasfe.even-better-toml",
40
+ "redhat.vscode-yaml",
41
+ "ryanluker.vscode-coverage-gutters",
42
+ "charliermarsh.ruff",
43
+ "ms-azuretools.vscode-docker"
44
+ ]
45
+ }
46
+ },
47
+ // Create the config folder for the bash-config feature and uv cache
48
+ "initializeCommand": "mkdir -p ${localEnv:HOME}/.config/terminal-config",
49
+ "runArgs": [
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+ // Allow the container to access the host X11 display and EPICS CA
51
+ "--net=host",
52
+ // Make sure SELinux does not disable with access to host filesystems like tmp
53
+ "--security-opt=label=disable"
54
+ ],
55
+ "mounts": [
56
+ // Mount in the user terminal config folder so it can be edited
57
+ {
58
+ "source": "${localEnv:HOME}/.config/terminal-config",
59
+ "target": "/user-terminal-config",
60
+ "type": "bind"
61
+ },
62
+ // Keep a persistent cross container cache for uv, pre-commit, and the venvs
63
+ {
64
+ "source": "devcontainer-shared-cache",
65
+ "target": "/cache",
66
+ "type": "volume"
67
+ },
68
+ {
69
+ "source": "${localEnv:HOME}${localEnv:USERPROFILE}",
70
+ "target": "/host-home",
71
+ "type": "bind"
72
+ },
73
+ // Mount facility directories if present on the host (Docker will create
74
+ // the host directory if it does not exist). These ensure /dls and
75
+ // /dls_sw are available inside the container when present on the host.
76
+ // {
77
+ // "source": "/dls/i15-1/data",
78
+ // "target": "/dls/i15-1/data",
79
+ // "type": "bind"
80
+ // },
81
+ // {
82
+ // "source": "/dls_sw",
83
+ // "target": "/dls_sw",
84
+ // "type": "bind"
85
+ // }
86
+ ],
87
+ // Mount the parent as /workspaces so we can pip install peers as editable
88
+ "workspaceMount": "source=${localWorkspaceFolder}/..,target=/workspaces,type=bind",
89
+ // After the container is created, recreate the venv then make pre-commit first run faster
90
+ "postCreateCommand": "uv venv --clear && uv sync && pre-commit install --install-hooks"
91
+ }
@@ -0,0 +1,27 @@
1
+ # Contribute to the project
2
+
3
+ Contributions and issues are most welcome! All issues and pull requests are
4
+ handled through [GitHub](https://github.com/DiamondLightSource/xrpd-toolbox/issues). Also, please check for any existing issues before
5
+ filing a new one. If you have a great idea but it involves big changes, please
6
+ file a ticket before making a pull request! We want to make sure you don't spend
7
+ your time coding something that might not fit the scope of the project.
8
+
9
+ ## Issue or Discussion?
10
+
11
+ Github also offers [discussions](https://github.com/DiamondLightSource/xrpd-toolbox/discussions) as a place to ask questions and share ideas. If
12
+ your issue is open ended and it is not obvious when it can be "closed", please
13
+ raise it as a discussion instead.
14
+
15
+ ## Code Coverage
16
+
17
+ While 100% code coverage does not make a library bug-free, it significantly
18
+ reduces the number of easily caught bugs! Please make sure coverage remains the
19
+ same or is improved by a pull request!
20
+
21
+ ## Developer Information
22
+
23
+ It is recommended that developers use a [vscode devcontainer](https://code.visualstudio.com/docs/devcontainers/containers). This repository contains configuration to set up a containerized development environment that suits its own needs.
24
+
25
+ This project was created using the [Diamond Light Source Copier Template](https://github.com/DiamondLightSource/python-copier-template) for Python projects.
26
+
27
+ For more information on common tasks like setting up a developer environment, running the tests, and setting a pre-commit hook, see the template's [How-to guides](https://diamondlightsource.github.io/python-copier-template/5.0.3/how-to.html).
@@ -0,0 +1,21 @@
1
+ ---
2
+ name: Bug Report
3
+ about: The template to use for reporting bugs and usability issues
4
+ title: " "
5
+ labels: 'bug'
6
+ assignees: ''
7
+
8
+ ---
9
+
10
+ Describe the bug, including a clear and concise description of the expected behaviour, the actual behavior and the context in which you encountered it (ideally include details of your environment).
11
+
12
+ ## Steps To Reproduce
13
+ Steps to reproduce the behavior:
14
+ 1. Go to '...'
15
+ 2. Click on '....'
16
+ 3. Scroll down to '....'
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+ 4. See error
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+
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+
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+ ## Acceptance Criteria
21
+ - Specific criteria that will be used to judge if the issue is fixed
@@ -0,0 +1,13 @@
1
+ ---
2
+ name: Issue
3
+ about: The standard template to use for feature requests, design discussions and tasks
4
+ title: " "
5
+ labels: ''
6
+ assignees: ''
7
+
8
+ ---
9
+
10
+ A brief description of the issue, including specific stakeholders and the business case where appropriate
11
+
12
+ ## Acceptance Criteria
13
+ - Specific criteria that will be used to judge if the issue is fixed
@@ -0,0 +1,8 @@
1
+ Fixes #ISSUE
2
+
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+ ### Instructions to reviewer on how to test:
4
+ 1. Do thing x
5
+ 2. Confirm thing y happens
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+
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+ ### Checks for reviewer
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+ - [ ] Would the PR title make sense to a user on a set of release notes
@@ -0,0 +1,11 @@
1
+ <!DOCTYPE html>
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+ <html>
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+
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+ <head>
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+ <title>Redirecting to main branch</title>
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+ <meta charset="utf-8">
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+ <meta http-equiv="refresh" content="0; url=./main/index.html">
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+ <link rel="canonical" href="main/index.html">
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+ </head>
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+
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+ </html>
@@ -0,0 +1,96 @@
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+ """Make switcher.json to allow docs to switch between different versions."""
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+
3
+ import json
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+ import logging
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+ from argparse import ArgumentParser
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+ from pathlib import Path
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+ from subprocess import CalledProcessError, check_output
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+
9
+
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+ def report_output(stdout: bytes, label: str) -> list[str]:
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+ """Print and return something received frm stdout."""
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+ ret = stdout.decode().strip().split("\n")
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+ print(f"{label}: {ret}")
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+ return ret
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+
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+
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+ def get_branch_contents(ref: str) -> list[str]:
18
+ """Get the list of directories in a branch."""
19
+ stdout = check_output(["git", "ls-tree", "-d", "--name-only", ref])
20
+ return report_output(stdout, "Branch contents")
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+
22
+
23
+ def get_sorted_tags_list() -> list[str]:
24
+ """Get a list of sorted tags in descending order from the repository."""
25
+ stdout = check_output(["git", "tag", "-l", "--sort=-v:refname"])
26
+ return report_output(stdout, "Tags list")
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+
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+
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+ def get_versions(ref: str, add: str | None) -> list[str]:
30
+ """Generate the file containing the list of all GitHub Pages builds."""
31
+ # Get the directories (i.e. builds) from the GitHub Pages branch
32
+ try:
33
+ builds = set(get_branch_contents(ref))
34
+ except CalledProcessError:
35
+ builds = set()
36
+ logging.warning(f"Cannot get {ref} contents")
37
+
38
+ # Add and remove from the list of builds
39
+ if add:
40
+ builds.add(add)
41
+
42
+ # Get a sorted list of tags
43
+ tags = get_sorted_tags_list()
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+
45
+ # Make the sorted versions list from main branches and tags
46
+ versions: list[str] = []
47
+ for version in ["master", "main"] + tags:
48
+ if version in builds:
49
+ versions.append(version)
50
+ builds.remove(version)
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+
52
+ # Add in anything that is left to the bottom
53
+ versions += sorted(builds)
54
+ print(f"Sorted versions: {versions}")
55
+ return versions
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+
57
+
58
+ def write_json(path: Path, repository: str, versions: list[str]):
59
+ """Write the JSON switcher to path."""
60
+ org, repo_name = repository.split("/")
61
+ struct = [
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+ {"version": version, "url": f"https://{org}.github.io/{repo_name}/{version}/"}
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+ for version in versions
64
+ ]
65
+ text = json.dumps(struct, indent=2)
66
+ print(f"JSON switcher:\n{text}")
67
+ path.write_text(text, encoding="utf-8")
68
+
69
+
70
+ def main(args=None):
71
+ """Parse args and write switcher."""
72
+ parser = ArgumentParser(
73
+ description="Make a versions.json file from gh-pages directories"
74
+ )
75
+ parser.add_argument(
76
+ "--add",
77
+ help="Add this directory to the list of existing directories",
78
+ )
79
+ parser.add_argument(
80
+ "repository",
81
+ help="The GitHub org and repository name: ORG/REPO",
82
+ )
83
+ parser.add_argument(
84
+ "output",
85
+ type=Path,
86
+ help="Path of write switcher.json to",
87
+ )
88
+ args = parser.parse_args(args)
89
+
90
+ # Write the versions file
91
+ versions = get_versions("origin/gh-pages", args.add)
92
+ write_json(args.output, args.repository, versions)
93
+
94
+
95
+ if __name__ == "__main__":
96
+ main()
@@ -0,0 +1,68 @@
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+ on:
2
+ workflow_call:
3
+ inputs:
4
+ publish:
5
+ type: boolean
6
+ description: If true, pushes image to container registry
7
+
8
+ permissions:
9
+ contents: read
10
+ packages: write
11
+
12
+ jobs:
13
+ build:
14
+ runs-on: ubuntu-latest
15
+
16
+ steps:
17
+ - name: Checkout
18
+ uses: actions/checkout@v5
19
+ with:
20
+ # Need this to get version number from last tag
21
+ fetch-depth: 0
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+
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+ - name: Set up Docker Buildx
24
+ id: buildx
25
+ uses: docker/setup-buildx-action@v3
26
+
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+ - name: Log in to GitHub Docker Registry
28
+ if: github.event_name != 'pull_request'
29
+ uses: docker/login-action@v3
30
+ with:
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+ registry: ghcr.io
32
+ username: ${{ github.actor }}
33
+ password: ${{ secrets.GITHUB_TOKEN }}
34
+
35
+ - name: Build and export to Docker local cache
36
+ uses: docker/build-push-action@v6
37
+ env:
38
+ DOCKER_BUILD_RECORD_UPLOAD: false
39
+ with:
40
+ context: .
41
+ # Need load and tags so we can test it below
42
+ load: true
43
+ tags: tag_for_testing
44
+
45
+ - name: Test cli works in cached runtime image
46
+ run: docker run --rm tag_for_testing --version
47
+
48
+ - name: Create tags for publishing image
49
+ id: meta
50
+ uses: docker/metadata-action@v5
51
+ with:
52
+ images: ghcr.io/${{ github.repository }}
53
+ tags: |
54
+ type=ref,event=tag
55
+ type=raw,value=latest
56
+
57
+ - name: Push cached image to container registry
58
+ if: inputs.publish && github.ref_type == 'tag'
59
+ uses: docker/build-push-action@v6
60
+ env:
61
+ DOCKER_BUILD_RECORD_UPLOAD: false
62
+ # This does not build the image again, it will find the image in the
63
+ # Docker cache and publish it
64
+ with:
65
+ context: .
66
+ push: true
67
+ tags: ${{ steps.meta.outputs.tags }}
68
+ labels: ${{ steps.meta.outputs.labels }}
@@ -0,0 +1,37 @@
1
+ on:
2
+ workflow_call:
3
+
4
+ jobs:
5
+ build:
6
+ runs-on: "ubuntu-latest"
7
+
8
+ steps:
9
+ - name: Checkout
10
+ uses: actions/checkout@v5
11
+ with:
12
+ # Need this to get version number from last tag
13
+ fetch-depth: 0
14
+
15
+ - name: Install uv
16
+ uses: astral-sh/setup-uv@v7
17
+
18
+ - name: Build sdist and wheel
19
+ run: >
20
+ export SOURCE_DATE_EPOCH=$(git log -1 --pretty=%ct) &&
21
+ uvx --from build pyproject-build
22
+
23
+ - name: Upload sdist and wheel as artifacts
24
+ uses: actions/upload-artifact@v4
25
+ with:
26
+ name: dist
27
+ path: dist
28
+
29
+ - name: Check for packaging errors
30
+ run: uvx twine check --strict dist/*
31
+
32
+ - name: Install produced wheel
33
+ run: python -m pip install dist/*.whl
34
+
35
+ - name: Test module --version works using the installed wheel
36
+ # If more than one module in src/ replace with module name to test
37
+ run: python -m $(ls --hide='*.egg-info' src | head -1) --version
@@ -0,0 +1,19 @@
1
+ on:
2
+ workflow_call:
3
+
4
+ jobs:
5
+ upload:
6
+ runs-on: ubuntu-latest
7
+ environment: release
8
+
9
+ steps:
10
+ - name: Download dist artifact
11
+ uses: actions/download-artifact@v5
12
+ with:
13
+ name: dist
14
+ path: dist
15
+
16
+ - name: Publish to PyPI using trusted publishing
17
+ uses: pypa/gh-action-pypi-publish@release/v1
18
+ with:
19
+ attestations: false
@@ -0,0 +1,32 @@
1
+ on:
2
+ workflow_call:
3
+
4
+ jobs:
5
+ artifacts:
6
+ runs-on: ubuntu-latest
7
+
8
+ steps:
9
+ - name: Download artifacts
10
+ uses: actions/download-artifact@v5
11
+ with:
12
+ merge-multiple: true
13
+
14
+ - name: Zip up docs
15
+ run: |
16
+ set -vxeuo pipefail
17
+ if [ -d html ]; then
18
+ mv html $GITHUB_REF_NAME
19
+ zip -r docs.zip $GITHUB_REF_NAME
20
+ rm -rf $GITHUB_REF_NAME
21
+ fi
22
+
23
+ - name: Create GitHub Release
24
+ # We pin to the SHA, not the tag, for security reasons.
25
+ # https://docs.github.com/en/actions/learn-github-actions/security-hardening-for-github-actions#using-third-party-actions
26
+ uses: softprops/action-gh-release@6da8fa9354ddfdc4aeace5fc48d7f679b5214090 # v2.4.1
27
+ with:
28
+ prerelease: ${{ contains(github.ref_name, 'a') || contains(github.ref_name, 'b') || contains(github.ref_name, 'rc') }}
29
+ files: "*"
30
+ generate_release_notes: true
31
+ env:
32
+ GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
@@ -0,0 +1,39 @@
1
+ on:
2
+ workflow_call:
3
+ inputs:
4
+ python-version:
5
+ type: string
6
+ description: The version of python to install, default is from .python-version file
7
+ default: ""
8
+ runs-on:
9
+ type: string
10
+ description: The runner to run this job on
11
+ required: true
12
+
13
+ env:
14
+ # https://github.com/pytest-dev/pytest/issues/2042
15
+ PY_IGNORE_IMPORTMISMATCH: "1"
16
+ UV_PYTHON: ${{ inputs.python-version }}
17
+
18
+ jobs:
19
+ run:
20
+ runs-on: ${{ inputs.runs-on }}
21
+
22
+ steps:
23
+ - name: Checkout
24
+ uses: actions/checkout@v5
25
+ with:
26
+ # Need this to get version number from last tag
27
+ fetch-depth: 0
28
+
29
+ - name: Install uv
30
+ uses: astral-sh/setup-uv@v7
31
+
32
+ - name: Run tests
33
+ run: uv run --locked tox -e tests
34
+
35
+ - name: Upload coverage to Codecov
36
+ uses: codecov/codecov-action@v5
37
+ with:
38
+ name: ${{ inputs.python-version }}/${{ inputs.runs-on }}
39
+ files: cov.xml
@@ -0,0 +1,22 @@
1
+ on:
2
+ workflow_call:
3
+ inputs:
4
+ tox:
5
+ type: string
6
+ description: What to run under tox
7
+ required: true
8
+
9
+
10
+ jobs:
11
+ run:
12
+ runs-on: "ubuntu-latest"
13
+
14
+ steps:
15
+ - name: Checkout
16
+ uses: actions/checkout@v5
17
+
18
+ - name: Install uv
19
+ uses: astral-sh/setup-uv@v7
20
+
21
+ - name: Run tox
22
+ run: uv run --locked tox -e ${{ inputs.tox }}
@@ -0,0 +1,54 @@
1
+ name: CI
2
+
3
+ on:
4
+ push:
5
+ branches:
6
+ - main
7
+ tags:
8
+ - '*'
9
+ pull_request:
10
+
11
+ jobs:
12
+
13
+ lint:
14
+ uses: ./.github/workflows/_tox.yml
15
+ with:
16
+ tox: pre-commit,type-checking
17
+
18
+ test:
19
+ strategy:
20
+ matrix:
21
+ runs-on: ["ubuntu-latest"] # can add windows-latest, macos-latest
22
+ python-version: ["3.11", "3.12", "3.13"]
23
+ fail-fast: false
24
+ uses: ./.github/workflows/_test.yml
25
+ with:
26
+ runs-on: ${{ matrix.runs-on }}
27
+ python-version: ${{ matrix.python-version }}
28
+
29
+ container:
30
+ needs: test
31
+ if: always()
32
+ uses: ./.github/workflows/_container.yml
33
+ with:
34
+ publish: ${{ needs.test.result == 'success' }}
35
+ permissions:
36
+ contents: read
37
+ packages: write
38
+
39
+ dist:
40
+ uses: ./.github/workflows/_dist.yml
41
+
42
+ pypi:
43
+ needs: [dist, test]
44
+ if: github.ref_type == 'tag'
45
+ uses: ./.github/workflows/_pypi.yml
46
+ permissions:
47
+ id-token: write
48
+
49
+ release:
50
+ needs: [dist, test]
51
+ if: github.ref_type == 'tag'
52
+ uses: ./.github/workflows/_release.yml
53
+ permissions:
54
+ contents: write
@@ -0,0 +1,84 @@
1
+ # Byte-compiled / optimized / DLL files
2
+ __pycache__/
3
+ *.py[cod]
4
+
5
+ # C extensions
6
+ *.so
7
+
8
+ #h5 files, but not hdf5
9
+ *.h5
10
+
11
+ # output of running reduction
12
+ *.xye
13
+ **/processed/
14
+
15
+ #binary files used for ang cal
16
+ *.obj
17
+
18
+ # Distribution / packaging
19
+ .Python
20
+ env/
21
+ build/
22
+ develop-eggs/
23
+ dist/
24
+ downloads/
25
+ eggs/
26
+ .eggs/
27
+ lib/
28
+ lib64/
29
+ parts/
30
+ sdist/
31
+ var/
32
+ *.egg-info/
33
+ .installed.cfg
34
+ *.egg
35
+ **/_version.py
36
+
37
+ # PyInstaller
38
+ # Usually these files are written by a python script from a template
39
+ # before PyInstaller builds the exe, so as to inject date/other infos into it.
40
+ *.manifest
41
+ *.spec
42
+
43
+ # Installer logs
44
+ pip-log.txt
45
+ pip-delete-this-directory.txt
46
+
47
+ # Unit test / coverage reports
48
+ htmlcov/
49
+ .tox/
50
+ .coverage
51
+ .coverage.*
52
+ .cache
53
+ nosetests.xml
54
+ coverage.xml
55
+ cov.xml
56
+ .pytest_cache/
57
+ .mypy_cache/
58
+
59
+ # Translations
60
+ *.mo
61
+ *.pot
62
+
63
+ # Django stuff:
64
+ *.log
65
+
66
+ # Sphinx documentation
67
+ docs/_build/
68
+ docs/_api
69
+
70
+ # PyBuilder
71
+ target/
72
+
73
+ # likely venv names
74
+ .venv*
75
+ venv*
76
+
77
+ # further build artifacts
78
+ lockfiles/
79
+
80
+ # ruff cache
81
+ .ruff_cache/
82
+
83
+ #mac items
84
+ *.DS_Store
@@ -0,0 +1,19 @@
1
+ # This allow-list is limited to YAML/YML files to cut down SealedSecrets false positives.
2
+ # All gitleaks default rules still apply everywhere (useDefault = true).
3
+ # To broaden this allow-list to all files, comment out the 'paths' line below.
4
+
5
+ [extend]
6
+ useDefault = true
7
+
8
+ [[rules]]
9
+ id = "generic-api-key"
10
+
11
+ # Pattern-only allowlist for long Ag… tokens in YAML
12
+ [[rules.allowlists]]
13
+ condition = "AND"
14
+ regexes = [
15
+ # Boundary-safe Ag… token without lookarounds (RE2-safe)
16
+ '''(?:^|[^A-Za-z0-9+/=])(Ag[A-Za-z0-9+/]{500,}={0,2})(?:[^A-Za-z0-9+/=]|$)'''
17
+ ]
18
+ # Limit to YAML only for now. Comment this out if you want it to apply everywhere.
19
+ paths = ['''(?i).*\.ya?ml$''']