pax_global_header00006660000000000000000000000064142113473440014515gustar00rootroot0000000000000052 comment=d6de376aa8e729c40cf87628b013972d2a079ec8 data-2.4.0/000077500000000000000000000000001421134734400124315ustar00rootroot00000000000000data-2.4.0/.azure-pipelines/000077500000000000000000000000001421134734400156235ustar00rootroot00000000000000data-2.4.0/.azure-pipelines/azure-pipelines.yml000066400000000000000000000220021421134734400214560ustar00rootroot00000000000000stages: - stage: static displayName: Static Analysis jobs: - job: checks displayName: static code analysis pool: vmImage: ubuntu-20.04 steps: # Run syntax validation using oldest and latest Python - task: UsePythonVersion@0 displayName: Set up python inputs: versionSpec: 3.7 - bash: python .azure-pipelines/syntax-validation.py displayName: Syntax validation (3.7) - task: UsePythonVersion@0 displayName: Set up python inputs: versionSpec: 3.10 - bash: python .azure-pipelines/syntax-validation.py displayName: Syntax validation (3.10) - bash: | set -eux pip install --disable-pip-version-check flake8 flake8-comprehensions python .azure-pipelines/flake8-validation.py displayName: Flake8 validation - bash: | set -eux # install versions matching the ones in the corresponding pre-commit hook pip install --disable-pip-version-check mypy==0.931 types-PyYAML==6.0.4 types-requests==2.27.11 mypy --no-strict-optional dials_data/ displayName: Type checking # Set up constants for further build steps - bash: | echo "##vso[task.setvariable variable=BUILD_REPOSITORY_NAME;isOutput=true]${BUILD_REPOSITORY_NAME}" echo "##vso[task.setvariable variable=BUILD_SOURCEBRANCH;isOutput=true]${BUILD_SOURCEBRANCH}" diff -q <(git rev-parse HEAD~0^{tree}) <(git rev-parse HEAD~1^{tree}) >/dev/null && { # Current git commit and parent commit have 100% identical files echo "##vso[task.setvariable variable=AUTOMATED_COMMIT;isOutput=true]true" } || { echo "##vso[task.setvariable variable=AUTOMATED_COMMIT;isOutput=true]false" } displayName: Set up build constants name: constants - bash: | echo BUILD_REPOSITORY_NAME = $(constants.BUILD_REPOSITORY_NAME) echo BUILD_SOURCEBRANCH = $(constants.BUILD_SOURCEBRANCH) echo AUTOMATED_COMMIT = $(constants.AUTOMATED_COMMIT) if [ "$(constants.BUILD_REPOSITORY_NAME)" == "dials/data" ] && \ [ "$(constants.AUTOMATED_COMMIT)" == "true" ] && \ [[ "$(constants.BUILD_SOURCEBRANCH)" == refs/pull/* ]]; then echo "##[error]Intentionally marking the initial commit of the automated pull request as failed." echo "The pull request requires a second, meaningful commit, which will run normally." exit 1 fi displayName: Verify constants - stage: build displayName: Build dependsOn: - static condition: and(succeeded(), not(or(and(eq(dependencies.static.outputs['checks.constants.AUTOMATED_COMMIT'], 'true'), startsWith(dependencies.static.outputs['checks.constants.BUILD_SOURCEBRANCH'], 'refs/pull/')), startsWith(dependencies.static.outputs['checks.constants.BUILD_SOURCEBRANCH'], 'refs/heads/update-')))) # Skip entire build step on pointless pull request and hash update builds jobs: - job: build displayName: build package pool: vmImage: ubuntu-20.04 steps: - task: UsePythonVersion@0 displayName: Set up python inputs: versionSpec: 3.9 - bash: | pip install --disable-pip-version-check -r requirements_dev.txt displayName: Install dependencies - bash: .azure-pipelines/update-package-version displayName: Set package version - bash: | set -ex python setup.py sdist bdist_wheel mkdir -p dist/pypi shopt -s extglob mv -v dist/!(pypi) dist/pypi git archive HEAD | gzip > dist/repo-source.tar.gz ls -laR dist displayName: Build python package - task: PublishBuildArtifacts@1 displayName: Store artifact inputs: pathToPublish: dist/ artifactName: package - bash: | twine check dist/pypi/* python setup.py checkdocs displayName: Check package description - stage: update displayName: Update hashes dependsOn: - static condition: and(succeeded(), eq(dependencies.static.outputs['checks.constants.BUILD_REPOSITORY_NAME'], 'dials/data'), startsWith(dependencies.static.outputs['checks.constants.BUILD_SOURCEBRANCH'], 'refs/heads/update-'), eq(dependencies.static.outputs['checks.constants.AUTOMATED_COMMIT'], 'true')) # Only run this stage on automated commits on 'update-...' branches on the main repository jobs: - job: update displayName: Update hash information pool: vmImage: ubuntu-20.04 steps: - task: UsePythonVersion@0 displayName: Set up python inputs: versionSpec: 3.9 - script: | set -eux pip install --disable-pip-version-check -r requirements.txt pip install --disable-pip-version-check -e . displayName: Install package - bash: .azure-pipelines/update-hashinfo displayName: Update hash information env: GITHUB_TOKEN: $(GITHUB_TOKEN) - bash: rm .git/credentials displayName: Remove git credentials condition: always() - stage: tests displayName: Run unit tests dependsOn: - static - build condition: and(succeeded(), not(and(eq(dependencies.static.outputs['checks.constants.BUILD_REPOSITORY_NAME'], 'dials/data'), startsWith(dependencies.static.outputs['checks.constants.BUILD_SOURCEBRANCH'], 'refs/heads/update-')))) # Do not need to bother running tests on automated 'update-...' branches jobs: - job: linux pool: vmImage: ubuntu-20.04 strategy: matrix: python37: PYTHON_VERSION: 3.7 python38: PYTHON_VERSION: 3.8 python39: PYTHON_VERSION: 3.9 python310: PYTHON_VERSION: 3.10 steps: - template: ci.yml - job: macOS pool: vmImage: macOS-latest strategy: matrix: python37: PYTHON_VERSION: 3.7 python38: PYTHON_VERSION: 3.8 python39: PYTHON_VERSION: 3.9 python310: PYTHON_VERSION: 3.10 steps: - template: ci.yml - job: windows pool: vmImage: windows-latest strategy: matrix: python37: PYTHON_VERSION: 3.7 python38: PYTHON_VERSION: 3.8 python39: PYTHON_VERSION: 3.9 python310: PYTHON_VERSION: 3.10 steps: - template: ci-windows.yml - stage: deploy displayName: Publish release dependsOn: - static - tests condition: and(succeeded(), eq(dependencies.static.outputs['checks.constants.BUILD_REPOSITORY_NAME'], 'dials/data'), eq(dependencies.static.outputs['checks.constants.BUILD_SOURCEBRANCH'], 'refs/heads/master')) jobs: - job: pypi displayName: Publish pypi release pool: vmImage: ubuntu-20.04 steps: - checkout: none - task: UsePythonVersion@0 displayName: Set up python inputs: versionSpec: 3.9 - task: DownloadBuildArtifacts@0 displayName: Get pre-built package inputs: buildType: 'current' downloadType: 'single' artifactName: 'package' downloadPath: '$(System.ArtifactsDirectory)' - script: | pip install --disable-pip-version-check twine displayName: Install twine - task: TwineAuthenticate@1 displayName: Set up credentials inputs: pythonUploadServiceConnection: pypi-dials-data - bash: | python -m twine upload -r pypi-dials-data --config-file $(PYPIRC_PATH) $(System.ArtifactsDirectory)/package/pypi/*.tar.gz $(System.ArtifactsDirectory)/package/pypi/*.whl displayName: Publish package - stage: hashinfo displayName: Check missing hashes dependsOn: - static - build - tests condition: and(succeeded(), eq(dependencies.static.outputs['checks.constants.BUILD_SOURCEBRANCH'], 'refs/heads/master'), eq(dependencies.static.outputs['checks.constants.BUILD_REPOSITORY_NAME'], 'dials/data')) # only run this job in the main branch of the main repository jobs: - job: hashinfo displayName: Check hashes pool: vmImage: ubuntu-20.04 steps: - task: UsePythonVersion@0 displayName: Set up python inputs: versionSpec: 3.9 - script: | set -eux pip install --disable-pip-version-check -r requirements.txt pip install --disable-pip-version-check -e . displayName: Install package - bash: .azure-pipelines/create-hashinfo-pull-requests displayName: Create pull requests timeoutInMinutes: 5 env: GITHUB_TOKEN: $(GITHUB_TOKEN) - bash: rm .git/credentials displayName: Remove git credentials condition: always() data-2.4.0/.azure-pipelines/ci-windows.yml000066400000000000000000000025131421134734400204320ustar00rootroot00000000000000steps: - checkout: none - task: UsePythonVersion@0 inputs: versionSpec: '$(PYTHON_VERSION)' displayName: 'Use Python $(PYTHON_VERSION)' - task: DownloadBuildArtifacts@0 displayName: Get pre-built package inputs: buildType: 'current' downloadType: 'single' artifactName: 'package' downloadPath: '$(System.ArtifactsDirectory)' - task: ExtractFiles@1 displayName: Checkout sources inputs: archiveFilePatterns: "$(System.ArtifactsDirectory)/package/repo-source.tar.gz" destinationFolder: "$(Pipeline.Workspace)/src" - script: | pip install --disable-pip-version-check -r $(Pipeline.Workspace)\src\requirements_dev.txt displayName: Install dependencies - powershell: | pip install --disable-pip-version-check $(dir $(System.ArtifactsDirectory)/package/pypi/*.whl | % {$_.FullName}) displayName: Install package - script: | set PYTHONDEVMODE=1 coverage run -m pytest -ra displayName: Run tests workingDirectory: $(Pipeline.Workspace)/src - script: coverage xml displayName: Export coverage statistics workingDirectory: $(Pipeline.Workspace)/src - bash: bash <(curl -s https://codecov.io/bash) -t $(CODECOV_TOKEN) -n "Python $(PYTHON_VERSION) $(Agent.OS)" displayName: Publish coverage stats continueOnError: True workingDirectory: $(Pipeline.Workspace)/src timeoutInMinutes: 2 data-2.4.0/.azure-pipelines/ci.yml000066400000000000000000000024611421134734400167440ustar00rootroot00000000000000steps: - checkout: none - task: UsePythonVersion@0 inputs: versionSpec: '$(PYTHON_VERSION)' displayName: 'Use Python $(PYTHON_VERSION)' - task: DownloadBuildArtifacts@0 displayName: Get pre-built package inputs: buildType: 'current' downloadType: 'single' artifactName: 'package' downloadPath: '$(System.ArtifactsDirectory)' - task: ExtractFiles@1 displayName: Checkout sources inputs: archiveFilePatterns: "$(System.ArtifactsDirectory)/package/repo-source.tar.gz" destinationFolder: "$(Pipeline.Workspace)/src" - script: | pip install --disable-pip-version-check -r $(Pipeline.Workspace)/src/requirements_dev.txt displayName: Install dependencies - script: | pip install --disable-pip-version-check $(System.ArtifactsDirectory)/package/pypi/*.whl displayName: Install package - script: | export PYTHONDEVMODE=1 coverage run -m pytest -ra displayName: Run tests workingDirectory: $(Pipeline.Workspace)/src - script: coverage xml displayName: Export coverage statistics workingDirectory: $(Pipeline.Workspace)/src - bash: bash <(curl -s https://codecov.io/bash) -t $(CODECOV_TOKEN) -n "Python $(PYTHON_VERSION) $(Agent.OS)" displayName: Publish coverage stats continueOnError: True workingDirectory: $(Pipeline.Workspace)/src timeoutInMinutes: 2 data-2.4.0/.azure-pipelines/create-hashinfo-pull-requests000077500000000000000000000034121421134734400234340ustar00rootroot00000000000000#!/bin/bash -eu echo "##[section]Setting up git configuration" git config --global user.name "Azure on github.com/dials/data" git config --global user.email "dials@noreply.github.com" git config credential.helper "store --file=.git/credentials" echo "https://${GITHUB_TOKEN}:@github.com" > .git/credentials echo echo "##[section]Installing github cli" pushd .. >/dev/null wget -nv https://github.com/github/hub/releases/download/v2.6.0/hub-linux-amd64-2.6.0.tgz -O - | tar xz export PATH=$(pwd)/hub-linux-amd64-2.6.0/bin/:${PATH} popd >/dev/null hub --version echo echo "##[section]Open pull requests:" declare -A UPDATEBRANCHES for BRANCH in $(hub pr list -b master -f '%H%n'); do echo ${BRANCH} UPDATEBRANCHES[${BRANCH}]=1 done echo echo "##[section]Checking for required definition updates..." echo Base commit is ${BUILD_SOURCEVERSION} for DATASET in $(python -c "import dials_data.datasets as ddd; print('\n'.join(ddd.fileinfo_dirty))") do echo Checking ${DATASET} [ ${UPDATEBRANCHES[update-${DATASET}]+x} ] || { echo Creating/Updating branch ${DATASET} git checkout -b "update-${DATASET}" git reset --hard ${BUILD_SOURCEVERSION} git commit --allow-empty -m "Trigger update of dataset ${DATASET}" git push -f -u origin "update-${DATASET}" echo echo Generating pull request: hub pull-request -f -m "Update dataset ${DATASET} This is an automated pull request to trigger an update of the hash information on dataset \`${DATASET}\`. These pull requests normally consist of two commits: the first one is an empty commit that triggers the hash information update, and the second commit is the actual hash information update. Once both commits have appeared, the tests have passed, and you are happy with the results you can squash merge the PR. " } done data-2.4.0/.azure-pipelines/flake8-validation.py000066400000000000000000000023231421134734400214770ustar00rootroot00000000000000from __future__ import annotations import os import subprocess # Flake8 validation failures = 0 try: flake8 = subprocess.run( [ "flake8", "--exit-zero", ], capture_output=True, check=True, encoding="latin-1", timeout=300, ) except (subprocess.CalledProcessError, subprocess.TimeoutExpired) as e: print( "##vso[task.logissue type=error;]flake8 validation failed with", str(e.__class__.__name__), ) print(e.stdout) print(e.stderr) print("##vso[task.complete result=Failed;]flake8 validation failed") exit() for line in flake8.stdout.split("\n"): if ":" not in line: continue filename, lineno, column, error = line.split(":", maxsplit=3) errcode, error = error.strip().split(" ", maxsplit=1) filename = os.path.normpath(filename) failures += 1 print( f"##vso[task.logissue type=error;sourcepath={filename};" f"linenumber={lineno};columnnumber={column};code={errcode};]" + error ) if failures: print(f"##vso[task.logissue type=warning]Found {failures} flake8 violation(s)") print(f"##vso[task.complete result=Failed;]Found {failures} flake8 violation(s)") data-2.4.0/.azure-pipelines/syntax-validation.py000066400000000000000000000017261421134734400216610ustar00rootroot00000000000000from __future__ import annotations import ast import os import sys print("Python", sys.version, "\n") failures = 0 for base, _, files in os.walk("."): for f in files: if not f.endswith(".py"): continue filename = os.path.normpath(os.path.join(base, f)) try: with open(filename) as fh: ast.parse(fh.read()) except SyntaxError as se: failures += 1 print( f"##vso[task.logissue type=error;sourcepath={filename};" f"linenumber={se.lineno};columnnumber={se.offset};]" f"SyntaxError: {se.msg}" ) print(" " + se.text + " " * se.offset + "^") print(f"SyntaxError: {se.msg} in {filename} line {se.lineno}") print() if failures: print(f"##vso[task.logissue type=warning]Found {failures} syntax error(s)") print(f"##vso[task.complete result=Failed;]Found {failures} syntax error(s)") data-2.4.0/.azure-pipelines/update-hashinfo000077500000000000000000000030011421134734400206220ustar00rootroot00000000000000#!/bin/bash -eu echo "##[section]Setting up git configuration" git config --global user.name "Azure on github.com/dials/data" git config --global user.email "dials@noreply.github.com" git config credential.helper "store --file=.git/credentials" echo "https://${GITHUB_TOKEN}:@github.com" > .git/credentials echo git checkout "${BUILD_SOURCEBRANCHNAME}" CANDIDATE=$(echo ${BUILD_SOURCEBRANCHNAME} | cut -c 8-) if [[ -z $CANDIDATE ]]; then echo Could not determine dataset candidate to update exit 1 fi echo "##[section]Considering updating information on dataset ${CANDIDATE}" for DATASET in $(dials.data list --quiet --missing-hashinfo) do if [[ "${DATASET}" == "${CANDIDATE}" ]]; then echo "##[section]Updating dataset ${DATASET}" dials.data get --create-hashinfo ${DATASET} mv ${DATASET}.yml dials_data/hashinfo/${DATASET}.yml if [ -z "$(git status --porcelain)" ]; then echo Working directory remained clean. Something went wrong. exit 1 fi git add dials_data/hashinfo/${DATASET}.yml echo echo "##[section]Committing update" git commit -m "Update file information for dataset ${DATASET}" # Ensure dataset will not be downloaded again in the next round dials.data list --quiet --missing-hashinfo | tee remaining-datasets grep -- "^${DATASET}$" < remaining-datasets && { echo Hashinfo sanity check failed exit 1 } git push echo Success. exit 0 fi done echo "##[error]Could not identify candidate to update. Something went wrong" exit 1 data-2.4.0/.azure-pipelines/update-package-version000077500000000000000000000020401421134734400221030ustar00rootroot00000000000000#!/bin/bash -eu VERSION=$(grep "^__version__" dials_data/__init__.py | cut -d'"' -f 2) BASETAG=v${VERSION} git tag --list | grep "^${BASETAG}$" || { echo Searching for tag on remote if git fetch origin tag ${BASETAG}; then echo Tag found on remote. Deepening checkout... git fetch --shallow-exclude ${BASETAG} git fetch --deepen 1 else echo "Tag not found on remote. Let's make a new one!" git tag ${BASETAG} echo "##[warning]Tag ${BASETAG} is missing on your repository. Packages generated during the build will not have reliable version numbers" fi } DEPTH=$(git rev-list ${BASETAG}..HEAD --count --first-parent) REAL_VERSION=${VERSION%.0}.${DEPTH} echo Setting package version from ${VERSION} to ${REAL_VERSION} sed -i "s/^__version__ =.*/__version__ = \"${REAL_VERSION}\"/" dials_data/__init__.py sed -i "s/^version = .*$/version = ${REAL_VERSION}/" setup.cfg COMMIT=$(git rev-parse --verify HEAD) echo Setting package commit to ${COMMIT} sed -i "s/^__commit__ =.*/__commit__ = \"${COMMIT}\"/" dials_data/__init__.py data-2.4.0/.bumpversion.cfg000066400000000000000000000006161421134734400155440ustar00rootroot00000000000000[bumpversion] current_version = 2.4.0 commit = True tag = True [bumpversion:file:setup.cfg] search = version = {current_version} replace = version = {new_version} [bumpversion:file:dials_data/__init__.py] search = __version__ = "{current_version}" replace = __version__ = "{new_version}" [bumpversion:file:docs/conf.py] search = version = "{current_version}" replace = version = "{new_version}" data-2.4.0/.codecov.yml000066400000000000000000000003571421134734400146610ustar00rootroot00000000000000coverage: status: project: default: target: 0% threshold: 100% patch: default: target: 0% threshold: 100% comment: layout: "diff, flags" branches: - master after_n_builds: 3 data-2.4.0/.git-notifier000066400000000000000000000004311421134734400150300ustar00rootroot00000000000000# GIT change notifications sent out by DLS Jenkins link=https://github.com/dials/data commit_link=https://github.com/dials/data/commit/%s sender=dials-data commit recipient=dials-commit recipient_domain=jiscmail.ac.uk replyto=dials-support replyto_domain=lists.sourceforge.net data-2.4.0/.github/000077500000000000000000000000001421134734400137715ustar00rootroot00000000000000data-2.4.0/.github/ISSUE_TEMPLATE.md000066400000000000000000000005141421134734400164760ustar00rootroot00000000000000* DIALS Regression Data version: * Python version: * Operating System: ### Description Describe what you were trying to get done. Tell us what happened, what went wrong, and what you expected to happen. ### What I Did ``` Paste the command(s) you ran and the output. If there was a crash, please include the traceback here. ``` data-2.4.0/.github/renovate.json000066400000000000000000000013621421134734400165110ustar00rootroot00000000000000{ "extends": [ "config:base", ":disableDependencyDashboard" ], "labels": [ "dependencies" ], "pip_requirements": { "fileMatch": [ "^requirements.*\\.txt$" ], "groupName": "all dependencies", "groupSlug": "all", "packageRules": [ { "groupName": "all dependencies", "groupSlug": "all", "matchPackagePatterns": [ "*" ] } ] }, "prCreation": "not-pending", "prHourlyLimit": 2, "pre-commit": { "schedule": [ "after 10am and before 4pm every 3 months on the first day of the month" ], "stabilityDays": 10 }, "schedule": [ "after 7am and before 4pm every monday" ], "stabilityDays": 2, "timezone": "Europe/London" } data-2.4.0/.gitignore000066400000000000000000000023711421134734400144240ustar00rootroot00000000000000# Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] *$py.class # editor files *.swp ~* .project .pydevproject # C extensions *.so # Distribution / packaging .Python env/ build/ develop-eggs/ dist/ downloads/ eggs/ .eggs/ lib/ lib64/ parts/ sdist/ var/ wheels/ *.egg-info/ .installed.cfg *.egg # PyInstaller # Usually these files are written by a python script from a template # before PyInstaller builds the exe, so as to inject date/other infos into it. *.manifest *.spec # Installer logs pip-log.txt pip-delete-this-directory.txt # Unit test / coverage reports htmlcov/ .tox/ .coverage .coverage.* .cache nosetests.xml coverage.xml *.cover .hypothesis/ .pytest_cache/ # Translations *.mo *.pot # Django stuff: *.log local_settings.py # Flask stuff: instance/ .webassets-cache # Scrapy stuff: .scrapy # Sphinx documentation docs/_build/ # PyBuilder target/ # Jupyter Notebook .ipynb_checkpoints # pyenv .python-version # celery beat schedule file celerybeat-schedule # SageMath parsed files *.sage.py # dotenv .env # virtualenv .venv venv/ ENV/ # Spyder project settings .spyderproject .spyproject # Rope project settings .ropeproject # mkdocs documentation /site # mypy .mypy_cache/ # notification logs .git-notifier* git-notifier.log data-2.4.0/.pre-commit-config.yaml000066400000000000000000000031701421134734400167130ustar00rootroot00000000000000repos: # Syntax validation and some basic sanity checks - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.0.1 hooks: - id: check-merge-conflict - id: check-ast fail_fast: True - id: check-json - id: check-added-large-files args: ['--maxkb=200'] - id: check-yaml # Automatically sort imports - repo: https://github.com/PyCQA/isort rev: 5.10.1 hooks: - id: isort args: [ '-a', 'from __future__ import annotations', # 3.7-3.11 '--rm', 'from __future__ import absolute_import', # -3.0 '--rm', 'from __future__ import division', # -3.0 '--rm', 'from __future__ import generator_stop', # -3.7 '--rm', 'from __future__ import generators', # -2.3 '--rm', 'from __future__ import nested_scopes', # -2.2 '--rm', 'from __future__ import print_function', # -3.0 '--rm', 'from __future__ import unicode_literals', # -3.0 '--rm', 'from __future__ import with_statement', # -2.6 ] # Automatic source code formatting - repo: https://github.com/psf/black rev: 22.1.0 hooks: - id: black args: [--safe, --quiet] # Linting - repo: https://github.com/PyCQA/flake8 rev: 4.0.1 hooks: - id: flake8 additional_dependencies: ['flake8-comprehensions==3.8.0'] # Type checking # Remember to change versions in .azure-pipelines/azure-pipelines.yml to match # the versions here. - repo: https://github.com/pre-commit/mirrors-mypy rev: v0.931 hooks: - id: mypy files: 'dials_data/.*\.py$' additional_dependencies: ['types-PyYAML==6.0.4', 'types-requests==2.27.11'] data-2.4.0/CONTRIBUTING.rst000066400000000000000000000064351421134734400151020ustar00rootroot00000000000000.. highlight:: shell ============ Contributing ============ Contributions are welcome, and they are greatly appreciated! Every little bit helps, and credit will always be given. You can contribute in many ways: Types of Contributions ---------------------- Report Bugs ~~~~~~~~~~~ Report bugs at https://github.com/dials/data/issues. If you are reporting a bug, please include: * Your operating system name and version. * Any details about your local setup that might be helpful in troubleshooting. * Detailed steps to reproduce the bug. Add Datasets ~~~~~~~~~~~~ DIALS data was planned to support a more or less arbitrary number of datasets. You can contribute by adding more. Write Documentation ~~~~~~~~~~~~~~~~~~~ DIALS Regression Data could always use more documentation, whether as part of the official DIALS Regression Data docs, in docstrings, or even on the web in blog posts, articles, and such. Submit Feedback ~~~~~~~~~~~~~~~ The best way to send feedback is to file an issue at https://github.com/dials/data/issues. If you are proposing a feature: * Explain in detail how it would work. * Keep the scope as narrow as possible, to make it easier to implement. * Remember that this is a volunteer-driven project, and that contributions are welcome :) Get Started! ------------ Ready to contribute? Here's how to set up `dials_data` for local development. 1. Fork the `dials/data` `repository on GitHub `__. 2. Clone your fork locally:: $ git clone git@github.com:your_name_here/data.git 3. Install your local copy into a virtualenv. Assuming you have virtualenvwrapper installed, this is how you set up your fork for local development:: $ mkvirtualenv dials_data $ cd dials_data/ $ python setup.py develop 4. Create a branch for local development:: $ git checkout -b name-of-your-bugfix-or-feature Now you can make your changes locally. 5. Before committing changes to the repository you should install pre-commit:: $ pre-commit install If you do not have pre-commit set up, you can install it with pip. 6. Commit your changes and push your branch to GitHub:: $ git add . $ git commit -m "Your detailed description of your changes." $ git push origin name-of-your-bugfix-or-feature 7. Submit a pull request through the GitHub website. Pull Request Guidelines ----------------------- Before you submit a pull request, check that it meets these guidelines: 1. Unless you are only touching datasets the pull request should include tests. 2. If you add or update a dataset then make individual pull requests for each dataset, so that they can be discussed and approved separately. 3. If the pull request adds functionality, the docs should be updated. Put your new functionality into a function with a docstring, and add the feature to the list in HISTORY.rst. Deploying --------- Any commit on the master branch is now automatically deployed to PyPI, so there is no need to play around with tags or version numbers on a regular basis. For slightly larger changes make sure that the entry in HISTORY.rst is updated, and then run:: $ bumpversion minor # possible: major / minor, do not use patch Travis will then automatically tag the commit once it hits the master branch and the tests pass, and then deploy to PyPI as usual. data-2.4.0/HISTORY.rst000066400000000000000000000040761421134734400143330ustar00rootroot00000000000000======= History ======= 2.4 (2022-03-07) ^^^^^^^^^^^^^^^^ * dials_data no longer uses ``py.path`` internally. * dials_data now includes type checking with mypy. * We started using the ``requests`` library for faster downloads. * Downloads now happen in parallel. 2.3 (2022-01-11) ^^^^^^^^^^^^^^^^ * Drop Python 3.6 compatibility * Dataset `SSX_CuNiR_processed` has been renamed to `cunir_serial_processed` for consistency with `cunir_serial` 2.2 (2021-06-18) ^^^^^^^^^^^^^^^^ * Deprecate the use of ``py.path`` as test fixture return type. You can either silence the warning by specifying ``dials_data("dataset", pathlib=False)`` or move to the new ``pathlib.Path`` return objects by setting ``pathlib=True``. This deprecation is planned to be in place for a considerable amount of time. In the next major release (3.0) the default return type will become ``pathlib.Path``, with ``py.path`` still available if ``pathlib=False`` is specified. At this point the ``pathlib=`` argument will be deprecated. In the following minor release (3.1) all support for ``py.path`` will be dropped. 2.1 (2020-06-11) ^^^^^^^^^^^^^^^^ * Drops Python 2.7 compatibility * Uses importlib.resources to access resource files (requires Python 3.9 or installed package importlib_resources) 2.0 (2019-04-15) ^^^^^^^^^^^^^^^^ * Convert dials_data to a pytest plugin 1.0 (2019-02-16) ^^^^^^^^^^^^^^^^ * Add functions for forward-compatibility * Enable new release process including automatic deployment of updates 0.6 (2019-02-15) ^^^^^^^^^^^^^^^^ * Added datasets blend_tutorial, thaumatin_i04 0.5 (2019-01-24) ^^^^^^^^^^^^^^^^ * Added documentation * Added datasets fumarase, vmxi_thaumatin 0.4 (2019-01-11) ^^^^^^^^^^^^^^^^ * Beta release * Added datasets insulin, pychef * Automated generation of hashinfo files via Travis 0.3 (2019-01-09) ^^^^^^^^^^^^^^^^ * Dataset download mechanism * Added dataset x4wide 0.2 (2019-01-08) ^^^^^^^^^^^^^^^^ * Alpha release * Basic command line interface * pytest fixture 0.1 (2018-11-02) ^^^^^^^^^^^^^^^^ * First automatic deployment and release on PyPI data-2.4.0/LICENSE000066400000000000000000000027161421134734400134440ustar00rootroot00000000000000Copyright (c) 2018-2020 Diamond Light Source. All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. data-2.4.0/MANIFEST.in000066400000000000000000000004501421134734400141660ustar00rootroot00000000000000include CONTRIBUTING.rst include HISTORY.rst include LICENSE include README.rst include dials_data/definitions/*.yml include dials_data/hashinfo/*.yml recursive-include tests * recursive-exclude * __pycache__ recursive-exclude * *.py[co] recursive-include docs *.rst conf.py *.jpg *.png *.gif data-2.4.0/README.rst000066400000000000000000000046731421134734400141320ustar00rootroot00000000000000============================= DIALS Regression Data Manager ============================= .. image:: https://img.shields.io/pypi/v/dials_data.svg :target: https://pypi.python.org/pypi/dials_data :alt: PyPI release .. image:: https://img.shields.io/conda/vn/conda-forge/dials-data.svg :target: https://anaconda.org/conda-forge/dials-data :alt: Conda release .. image:: https://travis-ci.com/dials/data.svg?branch=master :target: https://travis-ci.com/dials/data :alt: Build status .. image:: https://img.shields.io/lgtm/grade/python/g/dials/data.svg?logo=lgtm&logoWidth=18 :target: https://lgtm.com/projects/g/dials/data/context:python :alt: Language grade: Python .. image:: https://img.shields.io/lgtm/alerts/g/dials/data.svg?logo=lgtm&logoWidth=18 :target: https://lgtm.com/projects/g/dials/data/alerts/ :alt: Total alerts .. image:: https://readthedocs.org/projects/dials-data/badge/?version=latest :target: https://dials-data.readthedocs.io/en/latest/?badge=latest :alt: Documentation status .. image:: https://img.shields.io/pypi/pyversions/dials_data.svg :target: https://pypi.org/project/dials_data/ :alt: Supported Python versions .. image:: https://img.shields.io/badge/code%20style-black-000000.svg :target: https://github.com/ambv/black :alt: Code style: black .. image:: https://img.shields.io/pypi/l/dials_data.svg :target: https://pypi.python.org/pypi/dials_data :alt: BSD license A python package providing data files used for regression tests in DIALS_, dxtbx_, xia2_ and related packages. If you want to know more about what ``dials_data`` is you can have a read through the `background information `__. For everything else `the main documentation `__ is probably the best start. Installation ^^^^^^^^^^^^ To install this package in a normal Python environment, run:: pip install dials_data and then you can use it with:: dials.data If you are in a conda environment you can instead run:: conda install -c conda-forge dials_data For more details please take a look at the `installation and usage page `__. .. _DIALS: https://dials.github.io .. _dxtbx: https://github.com/cctbx/cctbx_project/tree/master/dxtbx .. _xia2: https://xia2.github.io data-2.4.0/dials_data/000077500000000000000000000000001421134734400145165ustar00rootroot00000000000000data-2.4.0/dials_data/__init__.py000066400000000000000000000004701421134734400166300ustar00rootroot00000000000000""" DIALS Regression Data Manager https://github.com/dials/data """ from __future__ import annotations __all__: list = [] __author__ = """Markus Gerstel""" __email__ = "dials-support@lists.sourceforge.net" __version__ = "2.4.0" __commit__ = "" __version_tuple__ = tuple(int(x) for x in __version__.split(".")) data-2.4.0/dials_data/cli.py000066400000000000000000000112711421134734400156410ustar00rootroot00000000000000from __future__ import annotations import argparse import sys import yaml import dials_data.datasets import dials_data.download def cli_info(cmd_args): parser = argparse.ArgumentParser( description="Shown information", prog="dials.data info" ) parser.add_argument( "-v", "--verbose", action="store_true", help="show more output in machine readable format", ) args = parser.parse_args(cmd_args) information = { "repository.location": dials_data.datasets.repository_location(), "version.full": dials_data.__version__, "version.commit": dials_data.__commit__[:7], "version.major": ".".join( dials_data.__version__.split(".")[:2] ), # TODO: remove this key after 3.0 release "version.major_minor": ".".join(dials_data.__version__.split(".")[:2]), } if args.verbose: for k in sorted(information): print(f"{k}={information[k]}") else: print( f""" DIALS regression data manager v{information['version.full']} repository location: {information['repository.location']} """.strip() ) def cli_get(cmd_args): parser = argparse.ArgumentParser( description="Download datasets", prog="dials.data get" ) parser.add_argument("dataset", nargs="*") parser.add_argument( "--create-hashinfo", action="store_true", help="generate file integrity information for specified datasets in the current directory", ) parser.add_argument( "-q", "--quiet", action="store_true", help="machine readable output" ) parser.add_argument( "--verify", action="store_true", help="verify integrity of downloaded dataset" ) args = parser.parse_args(cmd_args) if args.verify and args.create_hashinfo: sys.exit("Parameter --create-hashinfo can not be used with --verify") if not args.dataset: parser.print_help() sys.exit(0) unknown_data = set(args.dataset) - set(dials_data.datasets.definition) if unknown_data: sys.exit("Unknown dataset: {}".format(", ".join(unknown_data))) repository = dials_data.datasets.repository_location() if not args.quiet: print(f"Repository location: {repository}\n") for ds in args.dataset: if not args.quiet: print(f"Downloading dataset {ds}") hashinfo = dials_data.download.fetch_dataset( ds, ignore_hashinfo=args.create_hashinfo, verify=args.verify ) if args.create_hashinfo: if not args.quiet: print(f"Writing file integrity information to {ds}.yml") with open(f"{ds}.yml", "w") as fh: yaml.dump(hashinfo, fh, default_flow_style=False) if args.quiet: print(repository / ds) else: print(f"Dataset {ds} stored in {repository.joinpath(ds)}") def cli_list(cmd_args): parser = argparse.ArgumentParser( description="Show dataset information", prog="dials.data list" ) parser.add_argument( "--missing-hashinfo", action="store_true", help="only list datasets without file integrity information", ) parser.add_argument( "-q", "--quiet", action="store_true", help="machine readable output" ) args = parser.parse_args(cmd_args) if args.missing_hashinfo: ds_list = dials_data.datasets.fileinfo_dirty else: ds_list = dials_data.datasets.definition dials_data.datasets.list_known_definitions(ds_list, quiet=args.quiet) def main(): if dials_data.__commit__: version = dials_data.__version__ + "-g" + dials_data.__commit__[:7] else: version = dials_data.__version__ + "-dev" parser = argparse.ArgumentParser( usage="dials.data []", description="""DIALS regression data manager v{version} The most commonly used commands are: list List available datasets get Download datasets Each command has its own set of parameters, and you can get more information by running dials.data --help """.format( version=version ), formatter_class=argparse.RawTextHelpFormatter, ) parser.add_argument("subcommand", help=argparse.SUPPRESS) # parse_args defaults to [1:] for args, but need to # exclude the rest of the args too, or validation will fail parameters = sys.argv[1:2] if not parameters: parser.print_help() sys.exit(0) args = parser.parse_args(parameters) subcommand = globals().get("cli_" + args.subcommand) if subcommand: return subcommand(sys.argv[2:]) parser.print_help() print() sys.exit(f"Unrecognized command: {args.subcommand}") data-2.4.0/dials_data/datasets.py000066400000000000000000000121361421134734400167030ustar00rootroot00000000000000"""Module providing access to all known dataset definitions.""" from __future__ import annotations import hashlib import os import textwrap from pathlib import Path from typing import Any import importlib_resources import yaml _hashinfo_formatversion = 1 definition: dict[str, Any] fileinfo_dirty: set[str] def _load_yml_definitions() -> None: """ Read dataset .yml files from definitions/ and hashinfo/ directories. This is done once during the module import stage. """ global definition, fileinfo_dirty definition = {} fileinfo_dirty = set() base_directory = importlib_resources.files("dials_data") / "definitions" hash_directory = importlib_resources.files("dials_data") / "hashinfo" for definition_file in base_directory.glob("*.yml"): dataset_definition = definition_file.read_bytes() dataset_name = definition_file.stem definition[dataset_name] = yaml.safe_load(dataset_definition) dhash = hashlib.sha256() dhash.update(dataset_definition) definition[dataset_name]["hash"] = dhash.hexdigest() h_file = hash_directory / definition_file.name if not h_file.exists(): fileinfo_dirty.add(dataset_name) continue hashinfo = yaml.safe_load(h_file.read_bytes()) if ( hashinfo["definition"] == definition[dataset_name]["hash"] and hashinfo["formatversion"] == _hashinfo_formatversion ): definition[dataset_name]["hashinfo"] = hashinfo else: fileinfo_dirty.add(dataset_name) _load_yml_definitions() def create_integrity_record(dataset_name) -> dict[str, Any]: """ Generate a dictionary for the integrity information of a specific dataset. """ return { "definition": definition[dataset_name]["hash"], "formatversion": _hashinfo_formatversion, } def repository_location() -> Path: """ Returns an appropriate location where the downloaded regression data should be stored. In order of evaluation: * If the environment variable DIALS_DATA is set and exists or can be created then use that location * If a Diamond Light Source specific path exists then use that location * If the environment variable LIBTBX_BUILD is set and the directory 'dials_data' exists or can be created underneath that location then use that. * Use ~/.cache/dials_data if it exists or can be created * Otherwise fail with a RuntimeError """ if os.getenv("DIALS_DATA"): try: repository = Path(os.environ["DIALS_DATA"]) repository.mkdir(parents=True, exist_ok=True) return repository except (KeyError, TypeError, OSError): pass try: repository = Path("/dls/science/groups/scisoft/DIALS/dials_data") if repository.is_dir(): return repository except OSError: pass if os.getenv("LIBTBX_BUILD"): try: repository = Path(os.environ["LIBTBX_BUILD"]) / "dials_data" repository.mkdir(parents=True, exist_ok=True) return repository except (KeyError, TypeError, OSError): pass try: repository = Path.home() / ".cache" / "dials_data" repository.mkdir(parents=True, exist_ok=True) return repository except (TypeError, OSError): raise RuntimeError( "Could not determine regression data location. Use environment variable DIALS_DATA" ) def get_resident_size(ds) -> int: if ds in fileinfo_dirty: return 0 return sum(item["size"] for item in definition[ds]["hashinfo"]["verify"]) def _human_readable(num: float, suffix: str = "B") -> str: for unit in ("", "k", "M", "G"): if num < 10: return f"{num:.1f}{unit}{suffix}" if num < 1024: return f"{num:.0f}{unit}{suffix}" num /= 1024.0 return f"{num:.0f}T{suffix}" def list_known_definitions(ds_list, quiet=False) -> None: indent = " " * 4 for shortname in sorted(ds_list): if quiet: print(shortname) continue dataset = definition[shortname] if shortname in fileinfo_dirty: size_information = "unverified dataset" else: size_information = _human_readable(get_resident_size(shortname)) print( "{shortname}: {dataset[name]} ({size_information})".format( shortname=shortname, dataset=dataset, size_information=size_information ) ) print( "{indent}{author} ({license})".format( author=dataset.get("author", "unknown author"), indent=indent, license=dataset.get("license", "unknown license"), ) ) if dataset.get("url"): print("{indent}{dataset[url]}".format(indent=indent, dataset=dataset)) print( "\n{}\n".format( textwrap.fill( dataset["description"], initial_indent=indent, subsequent_indent=indent, ) ) ) data-2.4.0/dials_data/definitions/000077500000000000000000000000001421134734400170315ustar00rootroot00000000000000data-2.4.0/dials_data/definitions/MyD88_processed.yml000066400000000000000000000017331421134734400225000ustar00rootroot00000000000000name: Experiment geometry and strong spots for electron diffraction data recorded from crystals of the MyD88 TIR domain author: David Waterman (2021) license: CC-BY 4.0 url: https://doi.org/10.15785/SBGRID/814 description: > DIALS imported.expt and strong.refl files created from the first dataset of the eighteen electron diffraction datasets of MyD88 TIR domain crystals available in the SBGrid Data Bank with accession number 814. These were created by DIALS 3.dev.585-ge59b573ff with the following commands: $ dials.import 814/1/*.img distance=2193 $ dials.find_spots imported.expt d_max=20 The rotation axis orientation is incorrect, making this a useful test dataset for algorithms to determine the rotation axis. data: - url: https://github.com/dials/data-files/raw/7acc335e3299356f1b025d17c6119535b67e89b9/MyD88_processed/imported.expt - url: https://github.com/dials/data-files/raw/7acc335e3299356f1b025d17c6119535b67e89b9/MyD88_processed/strong.refl data-2.4.0/dials_data/definitions/aluminium_standard.yml000066400000000000000000000025241421134734400234370ustar00rootroot00000000000000name: Aluminium standard author: Elena Pascal, Yun Song (2021) license: CC-BY 4.0 description: > Powder diffraction data collected by Yun Song at DLS on eBIC's Talos Arctica (m12). The sample is a polycrystalline aluminium standard. imported.expt was generated with $ dials.import $(dials.data get -q aluminium_standard)/0p67_5s_0000.mrc eyeballed.expt was generated with dials.powder_calibrate_widget calibrated.expt was generated with starting_file = "eyeballed.expt" test_args = [starting_file, "standard=Al", "eyeball=False"] expt_parameters, user_arguments = parse_args(args=test_args) calibrator = PowderCalibrator(expt_params=expt_parameters, user_args=user_arguments) calibrator.calibrate_with_calibrant(verbose=True) Used for powder geometry calibration testing. data: - url: https://raw.githubusercontent.com/dials/data-files/35addc5660df90b3b9579bc932e95a9aa01389fe/aluminium_standard/0p67_5s_0000.mrc - url: https://raw.githubusercontent.com/dials/data-files/35addc5660df90b3b9579bc932e95a9aa01389fe/aluminium_standard/imported.expt - url: https://raw.githubusercontent.com/dials/data-files/35addc5660df90b3b9579bc932e95a9aa01389fe/aluminium_standard/eyeballed.expt - url: https://raw.githubusercontent.com/dials/data-files/35addc5660df90b3b9579bc932e95a9aa01389fe/aluminium_standard/calibrated.expt data-2.4.0/dials_data/definitions/blend_tutorial.yml000066400000000000000000000047171421134734400225740ustar00rootroot00000000000000name: Blend tutorial data author: Pierre Aller (2012) license: CC-BY 4.0 url: http://www.ccp4.ac.uk/tutorials/tutorial_files/blend_tutorial/BLEND_tutorial.html description: > 28 sweeps of lysozyme crystals data: - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_001.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_002.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_003.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_004.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_005.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_006.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_007.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_008.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_009.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_010.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_011.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_012.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_013.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_014.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_015.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_016.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_017.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_018.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_019.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_020.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_021.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_022.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_023.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_024.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_025.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_026.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_027.mtz - url: http://dials.diamond.ac.uk/regression_data/blend_tutorial/dataset_028.mtz data-2.4.0/dials_data/definitions/centroid_test_data.yml000066400000000000000000000100161421134734400234110ustar00rootroot00000000000000name: X4 lots (centroid test data) author: Graeme Winter (2013) license: CC-BY 4.0 description: > Data originally collected on I02 on 2013-02-08 as part of visit nt5964-1 Useful as centroid test data for DIALS and dxtbx. The complex cation lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(dipyridophenazine)]2+ crystallizes in a 1:1 ratio with the oligonucleotide d(TCGGCGCCGA) in the presence of barium ions. data: - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0001.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0002.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0003.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0004.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0005.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0006.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0007.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0008.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/centroid_0009.cbf - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/crystal.json - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/datablock.json - url: https://github.com/dials/data-files/raw/12c29cae96057da91a2da5c5ce042846cf9a79fa/centroid_test_data/datablock_with_bad_lookup.json - url: https://github.com/dials/data-files/raw/12c29cae96057da91a2da5c5ce042846cf9a79fa/centroid_test_data/datablock_with_lookup.json - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/experiments.json - url: https://github.com/dials/data-files/raw/12c29cae96057da91a2da5c5ce042846cf9a79fa/centroid_test_data/experiments_with_bad_lookup.json - url: https://github.com/dials/data-files/raw/12c29cae96057da91a2da5c5ce042846cf9a79fa/centroid_test_data/experiments_with_lookup.json - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/fake_long_experiments.json - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/imported_experiments.json - url: https://github.com/dials/data-files/raw/f18bfc49b4a086db0145097ea2cb67cf23be0835/centroid_test_data/indexed.expt - url: https://github.com/dials/data-files/raw/f18bfc49b4a086db0145097ea2cb67cf23be0835/centroid_test_data/indexed.refl - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/integrated.pickle - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/integrated.refl - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/INTEGRATE.HKL - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/lookup_mask.pickle - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/mask.pickle - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/SPOT.XDS - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/strong.pickle - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/sweep.json - url: https://github.com/dials/data-files/raw/a02df474ff193f102624bd08038cdc2c421dc8ee/centroid_test_data/XDS.INP data-2.4.0/dials_data/definitions/cunir_serial.yml000066400000000000000000000016071421134734400222370ustar00rootroot00000000000000name: Serial synchrotron crystallography images of CuNiR, taken on I24 beamline at DLS author: Robin Owen, Mike Hough (2021) license: CC-BY 4.0 description: > 5 example SSX images of CuNiR, taken on I24 beamline at Diamond Light Source. data: - url: https://github.com/dials/data-files/raw/a0e40127492faa165a9f5ef7590ff1591957e6d9/ssx_CuNiR_test_data/merlin0047_17000.cbf - url: https://github.com/dials/data-files/raw/a0e40127492faa165a9f5ef7590ff1591957e6d9/ssx_CuNiR_test_data/merlin0047_17001.cbf - url: https://github.com/dials/data-files/raw/a0e40127492faa165a9f5ef7590ff1591957e6d9/ssx_CuNiR_test_data/merlin0047_17002.cbf - url: https://github.com/dials/data-files/raw/a0e40127492faa165a9f5ef7590ff1591957e6d9/ssx_CuNiR_test_data/merlin0047_17003.cbf - url: https://github.com/dials/data-files/raw/a0e40127492faa165a9f5ef7590ff1591957e6d9/ssx_CuNiR_test_data/merlin0047_17004.cbf data-2.4.0/dials_data/definitions/cunir_serial_processed.yml000066400000000000000000000023771421134734400243130ustar00rootroot00000000000000name: DIALS output of processing a SSX CuNiR data set author: James Beilsten-Edmands (2021) license: CC-BY 4.0 description: > Example processed SSX data on CuNiR, taken on I24 beamline at Diamond Light Source, courtesy of Robin Owen and Mike Hough. 5 images were processed with DIALS v3.7.3, with and without a reference geometry, for testing indexing. Images can be found in the 'cunir_serial' data set; file references are laid out so that the images can be accessed if that data set is present. data: - url: https://github.com/dials/data-files/raw/13e97f957175c3e31d34e567b7369b748cfa1d55/ssx_CuNiR_test_data/imported_no_ref_5.expt - url: https://github.com/dials/data-files/raw/13e97f957175c3e31d34e567b7369b748cfa1d55/ssx_CuNiR_test_data/imported_with_ref_5.expt - url: https://github.com/dials/data-files/raw/da38a5de509cb7cb22cc28f439058c66923333d1/ssx_CuNiR_test_data/strong_1.refl - url: https://github.com/dials/data-files/raw/da38a5de509cb7cb22cc28f439058c66923333d1/ssx_CuNiR_test_data/strong_5.refl - url: https://github.com/dials/data-files/raw/70d2cbb1bb5d0678b133039a7e009a623762f0ff/ssx_CuNiR_test_data/indexed.expt - url: https://github.com/dials/data-files/raw/70d2cbb1bb5d0678b133039a7e009a623762f0ff/ssx_CuNiR_test_data/indexed.refl data-2.4.0/dials_data/definitions/four_circle_eiger.yml000066400000000000000000000040561421134734400232300ustar00rootroot00000000000000name: Single-crystal small-molecule X-ray diffractometry data in NXmx format, using a four-circle goniometer author: Rebecca Scatena, Mark Warren, Ben Williams (2022) license: CC-BY 4.0 url: https://doi.org/10.5281/zenodo.6093230 description: > Example NXmx data of X-ray diffraction from a sample of a small-molecule material, [Cu(HF₂)(pyrazine)₂]PF₆, on a four-circle diffractometer. Data recorded on I19-2 (beamline I19, experiments hutch 2) at Diamond Light Source using a Dectris Eiger2 X 4M CdTe detector. Inventory of data: 01_CuHF2pyz2PF6b_Phi.tar.xz A single 1750-image 350° φ rotation scan with detector position 2θ = 0°. 02_CuHF2pyz2PF6b_2T.tar.xz A single 1750-image 350° φ rotation scan with detector position 2θ = 20°. 03_CuHF2pyz2PF6b_P_O.tar.xz Two sequential rotation scans: CuHF2pyz2PF6b_P_O_01.nxs — a 1750-image 350° φ scan. CuHF2pyz2PF6b_P_O_02.nxs — a 600-image 120° ω scan. data: - url: https://zenodo.org/record/6093231/files/01_CuHF2pyz2PF6b_Phi.tar.xz files: - 01_CuHF2pyz2PF6b_Phi/CuHF2pyz2PF6b_Phi_01_000001.h5 - 01_CuHF2pyz2PF6b_Phi/CuHF2pyz2PF6b_Phi_01_000002.h5 - 01_CuHF2pyz2PF6b_Phi/CuHF2pyz2PF6b_Phi_01_meta.h5 - 01_CuHF2pyz2PF6b_Phi/CuHF2pyz2PF6b_Phi_01.nxs - url: https://zenodo.org/record/6093231/files/02_CuHF2pyz2PF6b_2T.tar.xz files: - 02_CuHF2pyz2PF6b_2T/CuHF2pyz2PF6b_2T_01_000001.h5 - 02_CuHF2pyz2PF6b_2T/CuHF2pyz2PF6b_2T_01_000002.h5 - 02_CuHF2pyz2PF6b_2T/CuHF2pyz2PF6b_2T_01_meta.h5 - 02_CuHF2pyz2PF6b_2T/CuHF2pyz2PF6b_2T_01.nxs - url: https://zenodo.org/record/6093231/files/03_CuHF2pyz2PF6b_P_O.tar.xz files: - 03_CuHF2pyz2PF6b_P_O/CuHF2pyz2PF6b_P_O_01_000001.h5 - 03_CuHF2pyz2PF6b_P_O/CuHF2pyz2PF6b_P_O_01_000002.h5 - 03_CuHF2pyz2PF6b_P_O/CuHF2pyz2PF6b_P_O_01_meta.h5 - 03_CuHF2pyz2PF6b_P_O/CuHF2pyz2PF6b_P_O_01.nxs - 03_CuHF2pyz2PF6b_P_O/CuHF2pyz2PF6b_P_O_02_000001.h5 - 03_CuHF2pyz2PF6b_P_O/CuHF2pyz2PF6b_P_O_02_meta.h5 - 03_CuHF2pyz2PF6b_P_O/CuHF2pyz2PF6b_P_O_02.nxs data-2.4.0/dials_data/definitions/fumarase.yml000066400000000000000000000237261421134734400213710ustar00rootroot00000000000000name: Fumarase of FUM-1 (NP_069927.1) from Archaeoglobus Fulgidus author: Joint Center for Structural Genomics (JCSG) (2004) license: unknown url: http://www.rcsb.org/structure/2ISB description: > First 60 degrees of the first two wavelengths (inflection and low remote) of the MAD dataset, collected in 30 degree wedges. JCSG target TB0541B. data: - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_001.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_002.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_003.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_004.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_005.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_006.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_007.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_008.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_009.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_010.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_011.img - url: http://dials.diamond.ac.uk/regression_data/mad_example/12287_1_E1_012.img - 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This is run 04 indexed data - two-theta = 0 run, useful for testing. data: - url: https://github.com/dials/data-files/raw/506e80da49873f7a98edca9ae786d9b96868a0fa/pdteet-2-lattice/sweep-04/indexed.expt - url: https://github.com/dials/data-files/raw/506e80da49873f7a98edca9ae786d9b96868a0fa/pdteet-2-lattice/sweep-04/indexed.refl data-2.4.0/dials_data/definitions/image_examples.yml000066400000000000000000000042641421134734400225420ustar00rootroot00000000000000name: Image examples author: Richard Gildea, David Waterman (2019) license: various url: https://github.com/dials/data-files/blob/master/image_examples/README.md description: > A collection of image examples from various beamlines, primarily intended for testing of dxtbx format classes. data: - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/image_examples/DLS_I03_smargon_0001.cbf.gz - url: https://github.com/dials/data-files/raw/cea064cbde15acd1b558d9c231b7e46d86b6f102/image_examples/DLS_I23_P12M_thau_00001.cbf.gz - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/image_examples/SACLA-MPCCD-Phase3-21528-5images.h5 - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/image_examples/TIMEPIX_SU_512-stdgoni_0001.img - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/image_examples/TIMEPIX_SU_516-stdgoni_0001.img - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/image_examples/dlsnxs2cbf_therm_0001.cbf.gz - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/image_examples/simtbx_FormatSMVJHSim_001.img - url: https://github.com/dials/data-files/raw/64666892ee8c5fefd2fadef5d5927a2c3c6c6502/image_examples/ThermoFisher_EPU-D_1.5_001.mrc.gz - url: https://github.com/dials/data-files/raw/7260492a487e88dde58f8be044b21cef1c7578ef/image_examples/dectris_eiger_data_000001.h5 - url: https://github.com/dials/data-files/raw/7260492a487e88dde58f8be044b21cef1c7578ef/image_examples/dectris_eiger_master.h5 - url: https://github.com/dials/data-files/raw/9ecf5a4e6d36a2c77574178d306292dd1c093359/image_examples/Gatan_float32_zero_array_001.dm4.gz - url: https://github.com/dials/data-files/raw/f587a81ac82b3c35a757492e92259a0105ee1c2a/image_examples/SACLA-MPCCD-run266702-0-subset-refined_experiments_level1.json - url: https://github.com/dials/data-files/raw/f587a81ac82b3c35a757492e92259a0105ee1c2a/image_examples/SACLA-MPCCD-run266702-0-subset.h5 - url: https://github.com/dials/data-files/raw/2fc35b473ea4a9c68279e438d4e39e2662d9dfdb/image_examples/endonat3_001.mar2300 data-2.4.0/dials_data/definitions/insulin.yml000066400000000000000000000071131421134734400212370ustar00rootroot00000000000000name: Insulin author: John Cowan (2006) license: CC-BY 4.0 url: https://xia2.github.io/insulin_tutorial.html description: > 45 degree insulin dataset for testing and training purposes. data: - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_001.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_002.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_003.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_004.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_005.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_006.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_007.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_008.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_009.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_010.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_011.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_012.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_013.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_014.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_015.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_016.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_017.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_018.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_019.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_020.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_021.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_022.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_023.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_024.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_025.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_026.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_027.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_028.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_029.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_030.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_031.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_032.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_033.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_034.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_035.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_036.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_037.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_038.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_039.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_040.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_041.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_042.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_043.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_044.img - url: http://dials.diamond.ac.uk/regression_data/insulin/insulin_1_045.img data-2.4.0/dials_data/definitions/insulin_processed.yml000066400000000000000000000036521421134734400233120ustar00rootroot00000000000000name: Insulin processed author: Richard Gildea (2020) license: CC-BY 4.0 description: > dials-data dataset 'insulin' processed using dials with: $ dials.import $(dials.data get -q insulin)/insulin_1_*.img $ dials.find_spots imported.expt nproc=8 $ dials.index imported.expt strong.refl space_group=I23 $ dials.refine indexed.{expt,refl} $ dials.integrate refined.{expt,refl} nproc=8 $ dials.symmetry integrated.{expt,refl} $ dials.scale symmetrized.{expt,refl} data: - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/imported.expt - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/strong.refl - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/indexed.expt - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/indexed.refl - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/integrated.expt - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/integrated.refl - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/refined.expt - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/refined.refl - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/scaled.expt - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/scaled.refl - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/symmetrized.expt - url: https://github.com/dials/data-files/raw/4ccd4932291c258316530597e40e252d1f5e37c2/insulin_processed/symmetrized.refl data-2.4.0/dials_data/definitions/isis_sxd_example_data.yml000066400000000000000000000014401421134734400241040ustar00rootroot00000000000000name: Example NaCl, Vanadium, and background datasets from ISIS SXD author: McDonagh, David (2020) license: CC-BY 4.0 url: https://doi.org/10.5281/zenodo.4415768 description: > Example datasets of NaCl, Vanadium, and an empty background run generated using the Single Crystal Diffractometer (SXD) at the ISIS Neutron and Muon Source. Files are given in .nxs (TOFRAW) and .raw formats. data: - url: https://zenodo.org/record/4415768/files/sxd_empty_run.nxs - url: https://zenodo.org/record/4415768/files/sxd_empty_run.raw - url: https://zenodo.org/record/4415768/files/sxd_nacl_run.nxs - url: https://zenodo.org/record/4415768/files/sxd_nacl_run.raw - url: https://zenodo.org/record/4415768/files/sxd_vanadium_run.nxs - url: https://zenodo.org/record/4415768/files/sxd_vanadium_run.raw data-2.4.0/dials_data/definitions/l_cysteine_4_sweeps_scaled.yml000066400000000000000000000025651421134734400250460ustar00rootroot00000000000000name: A dataset of 4 scaled sweeps of L-cysteine author: James Beilsten-Edmands (2019) license: CC-BY 4.0 description: > Example DIALS scaled data, of four sweeps of l-cysteine scaled together, which were then split into datafiles containing two sweeps and two datafiles containing one sweep each. Scaled using dials master branch version 3d17bb2 on 18/07/19. Generated from dials integrated data, known as xia2-28 in the dials_regression repository. Originally derived from data collected on I19-1 at Diamond Light Source, U.K. Useful input for testing dials programs post-scaling. data: - url: https://github.com/dials/data-files/raw/4fd2c77a8cc94cc6b5031ea37adc4e8a6a8821b5/l_cysteine_4_sweeps_scaled/scaled_20_25.expt - url: https://github.com/dials/data-files/raw/4fd2c77a8cc94cc6b5031ea37adc4e8a6a8821b5/l_cysteine_4_sweeps_scaled/scaled_30.expt - url: https://github.com/dials/data-files/raw/4fd2c77a8cc94cc6b5031ea37adc4e8a6a8821b5/l_cysteine_4_sweeps_scaled/scaled_35.expt - url: https://github.com/dials/data-files/raw/4fd2c77a8cc94cc6b5031ea37adc4e8a6a8821b5/l_cysteine_4_sweeps_scaled/scaled_20_25.refl - url: https://github.com/dials/data-files/raw/4fd2c77a8cc94cc6b5031ea37adc4e8a6a8821b5/l_cysteine_4_sweeps_scaled/scaled_30.refl - url: https://github.com/dials/data-files/raw/4fd2c77a8cc94cc6b5031ea37adc4e8a6a8821b5/l_cysteine_4_sweeps_scaled/scaled_35.refl data-2.4.0/dials_data/definitions/l_cysteine_dials_output.yml000066400000000000000000000246411421134734400245150ustar00rootroot00000000000000name: DIALS output of processing an L-cysteine dataset author: Ben Williams, Richard Gildea, Graeme Winter (2019) license: CC-BY 4.0 description: > Typical DIALS output for a small-molecule dataset. These were derived from the DIALS small molecule tutorial L-cysteine dataset (https://zenodo.org/record/51405 files l-cyst_0[1-4].tar.gz). The first 15 images from each sweep (corresponding to 1.5° wedges) are also included here. The imported.expt file was then generated using $ dials.import allow_multiple_sweeps=True l-cyst_0*cbf and the strong.refl file was generated using $ dials.find_spots imported.expt The indexed.expt and indexed.refl were generated using $ dials.index imported.expt strong.refl The integrated files 11_integrated.* and 23_integrated.* were created by running xia2 on the first ten images (1° wedge) of each of the first two sweeps. Intended to serve as test data for the behaviour of DIALS when there are few reflections, their provenance is documented in slightly more detail at the source repository. data: - url: https://dials.diamond.ac.uk/regression_data/l-cysteine_four_sweeps/datablock.json - url: https://dials.diamond.ac.uk/regression_data/l-cysteine_four_sweeps/strong.pickle - url: https://github.com/dials/data-files/raw/24e1b982fe25006d4d94f17ac1f845481cd2593c/l_cysteine_dials_output/imported.expt - url: https://github.com/dials/data-files/raw/24e1b982fe25006d4d94f17ac1f845481cd2593c/l_cysteine_dials_output/indexed.expt - url: https://github.com/dials/data-files/raw/24e1b982fe25006d4d94f17ac1f845481cd2593c/l_cysteine_dials_output/strong.refl - url: https://github.com/dials/data-files/raw/24e1b982fe25006d4d94f17ac1f845481cd2593c/l_cysteine_dials_output/indexed.refl - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/20_integrated.pickle - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/20_integrated_experiments.json - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/25_integrated.pickle - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/25_integrated_experiments.json - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/30_integrated.pickle - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/30_integrated_experiments.json - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/35_integrated.pickle - url: https://github.com/dials/data-files/raw/6c80c466777cb9cf5a14f963485364461e5a6ea5/l_cysteine_integrated/35_integrated_experiments.json - url: https://github.com/dials/data-files/raw/71e13e5e4721cf34616d1f079df74b24fc170a9f/l_cysteine_narrow_wedge/11_integrated.expt - url: https://github.com/dials/data-files/raw/695fa34615ec0d8cef28c8a8075ac35a193182e0/l_cysteine_narrow_wedge/11_integrated.refl - url: https://github.com/dials/data-files/raw/71e13e5e4721cf34616d1f079df74b24fc170a9f/l_cysteine_narrow_wedge/23_integrated.expt - url: https://github.com/dials/data-files/raw/695fa34615ec0d8cef28c8a8075ac35a193182e0/l_cysteine_narrow_wedge/23_integrated.refl - url: https://github.com/dials/data-files/raw/621009755e1f6dcaf7c1d1275d31b8af9efa70e5/l_cysteine/l-cyst_01_00001.cbf - url: https://github.com/dials/data-files/raw/621009755e1f6dcaf7c1d1275d31b8af9efa70e5/l_cysteine/l-cyst_01_00002.cbf - url: https://github.com/dials/data-files/raw/621009755e1f6dcaf7c1d1275d31b8af9efa70e5/l_cysteine/l-cyst_01_00003.cbf - url: https://github.com/dials/data-files/raw/621009755e1f6dcaf7c1d1275d31b8af9efa70e5/l_cysteine/l-cyst_01_00004.cbf - url: https://github.com/dials/data-files/raw/621009755e1f6dcaf7c1d1275d31b8af9efa70e5/l_cysteine/l-cyst_01_00005.cbf - url: https://github.com/dials/data-files/raw/621009755e1f6dcaf7c1d1275d31b8af9efa70e5/l_cysteine/l-cyst_01_00006.cbf - url: https://github.com/dials/data-files/raw/621009755e1f6dcaf7c1d1275d31b8af9efa70e5/l_cysteine/l-cyst_01_00007.cbf - 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url: https://github.com/dials/data-files/raw/163c39b3a83c28e7afcca7438471f4212800e1d7/kapton_test_data/rayonix340/experiments_000.json - url: https://github.com/dials/data-files/raw/163c39b3a83c28e7afcca7438471f4212800e1d7/kapton_test_data/rayonix340/hit-20181213155134902.cbf - url: https://github.com/dials/data-files/raw/163c39b3a83c28e7afcca7438471f4212800e1d7/kapton_test_data/rayonix340/mask_rayonix340mx_4x4.pickle data-2.4.0/dials_data/definitions/lysozyme_electron_diffraction.yml000066400000000000000000000011241421134734400257100ustar00rootroot00000000000000name: Lysozyme electron diffraction MTZ file author: David Waterman (2019) license: CC-BY 4.0 url: https://doi.org/10.1107/S2059798318007726 description: > A refined MTZ derived from DIALS processing of electron diffraction data collected from a lysozyme nanocrystal, discussed in the paper https://doi.org/10.1107/S2059798318007726. data: - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/lysozyme_ED_processed/README.md - url: https://github.com/dials/data-files/raw/1916a8649e9f505199949f90822165d368c93872/lysozyme_ED_processed/refmac_final.mtz data-2.4.0/dials_data/definitions/mpro_x0305_processed.yml000066400000000000000000000016341421134734400234430ustar00rootroot00000000000000name: DIALS output of processing a SARS-CoV-2 main protease data set author: Richard Gildea (2020) license: CC-BY 4.0 description: > Data from https://doi.org/10.5281/zenodo.3730509 for SARS-CoV-2 main protease processed with DIALS 2.2.1-g80a7d01a4-release: $ dials.import /dls/i04-1/data/2020/lb18145-154/Mpro/Mpro-x0305/*.cbf $ dials.find_spots imported.expt nproc=8 $ dials.index imported.expt strong.refl data: - url: https://github.com/dials/data-files/raw/d451610a8368e62a74e3e6487a59aa79f506ea23/mpro-x0305_processed/imported.expt - url: https://github.com/dials/data-files/raw/d451610a8368e62a74e3e6487a59aa79f506ea23/mpro-x0305_processed/strong.refl - url: https://github.com/dials/data-files/raw/d451610a8368e62a74e3e6487a59aa79f506ea23/mpro-x0305_processed/indexed.expt - url: https://github.com/dials/data-files/raw/d451610a8368e62a74e3e6487a59aa79f506ea23/mpro-x0305_processed/indexed.refl data-2.4.0/dials_data/definitions/mpro_x0692.yml000066400000000000000000000265531421134734400214140ustar00rootroot00000000000000name: mpro-x0692 author: DLS I04-1/XChem (2020) license: CC-BY 4.0 url: https://doi.org/10.5281/zenodo.3730939 description: > Raw diffraction data for mpro-x0692 / PDB ID 5REL (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REL) - SARS-CoV-2 main protease in complex with PCM-0102340 (SMILES:Cc1cccc(CN2CCN(CC2)C(=O)CCl)c1) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. 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url: https://github.com/dials/data-files/raw/2fc35b473ea4a9c68279e438d4e39e2662d9dfdb/pycbf/adscconverted.cbf - url: https://github.com/dials/data-files/raw/2fc35b473ea4a9c68279e438d4e39e2662d9dfdb/pycbf/img2cif_packed.cif - url: https://github.com/dials/data-files/raw/2fc35b473ea4a9c68279e438d4e39e2662d9dfdb/image_examples/endonat3_001.mar2300 data-2.4.0/dials_data/definitions/pychef.yml000066400000000000000000000002261421134734400210320ustar00rootroot00000000000000name: pychef description: > temporary test file data: - url: http://dials.diamond.ac.uk/regression_data/pychef/insulin_dials_scaled_unmerged.mtz data-2.4.0/dials_data/definitions/relion_tutorial_data.yml000066400000000000000000000471001421134734400237620ustar00rootroot00000000000000name: Relion 3.1 processed tutorial data author: Sjors H. 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Select/job017/.run.out.tail - default_pipeline.star - pipeline_PREPROCESS.log - pipeline_CLASS2D.log - pipeline_INIMODEL.log - pipeline_CLASS3D.log data-2.4.0/dials_data/definitions/small_molecule_example.yml000066400000000000000000002421111421134734400242650ustar00rootroot00000000000000name: Small molecule example data author: Unknown (2016) description: > Small molecule data collected at Diamond Light Source I03, likely NiDPPE compound mixture. Currently used in xia2 regression tests. data: - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0001.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0002.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0003.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0004.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0005.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0006.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0007.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0008.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0009.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0010.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0011.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0012.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0013.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0014.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0015.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0016.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0017.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0018.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0019.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0020.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0021.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0022.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0023.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0024.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0025.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0026.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0027.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0028.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0029.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0030.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0031.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0032.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0033.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0034.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0035.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0036.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0037.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0038.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0039.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0040.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0041.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0042.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0043.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0044.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0045.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0046.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0047.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0048.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0049.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0050.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0051.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0052.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0053.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0054.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0055.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0056.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0057.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0058.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0059.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0060.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0061.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0062.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0063.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0064.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0065.cbf.gz - url: https://dials.diamond.ac.uk/regression_data/small_molecule_example/x3_1_0066.cbf.gz - 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Datasets were collected using EIGER X 16M detector at 1.2824 Å wavelength. Beam size was 37.0 × 23.0 μm2. Here data from group 2 are available. See an Excel file for experimental conditions. Briefly, oscillation steps of 1° (data03) and 0.1° (data01) were tested under a total dose of 0.4 MGy, and radiation damage at 100 MGy (data02) and 10 MGy (data04) was demonstrated. You may also want to try phasing by Zn-SAD? For our EIGER data file format please look at https://github.com/keitaroyam/yamtbx/blob/master/doc/eiger-en.md data: - url: https://zenodo.org/record/1443110/files/ccp4school2018_bl41xu_data03.tar.xz files: - ccp4school2018_bl41xu/05/data03/data03_master.h5 - ccp4school2018_bl41xu/05/data03/data03_data_000001.h5 - ccp4school2018_bl41xu/05/data03/data03_data_000002.h5 data-2.4.0/dials_data/definitions/thaumatin_eiger_screen.yml000066400000000000000000000011221421134734400242540ustar00rootroot00000000000000name: Thaumatin Eiger 2X 16M screen set from Diamond Light Source I04 author: Winter, Graeme (2019) license: CC-BY 4.0 url: http://doi.org/10.5281/zenodo.3383611 description: > 3 screening images recorded on the Eiger X16M at DLS I04 during routine testing. Data recorded from a thaumatin crystal despite file names. data: - url: https://zenodo.org/record/3383611/files/Therm_6_1.nxs - url: https://zenodo.org/record/3383611/files/Therm_6_1_000001.h5 - url: https://zenodo.org/record/3383611/files/Therm_6_1_master.h5 - url: https://zenodo.org/record/3383611/files/Therm_6_1_meta.h5 data-2.4.0/dials_data/definitions/thaumatin_grid_scan.yml000066400000000000000000000052761421134734400235710ustar00rootroot00000000000000name: Thaumatin grid scan from Diamond Light Source I24 author: DLS I24 staff (2019) license: CC-BY 4.0 url: https://ispyb.diamond.ac.uk/dc/visit/cm23007-4/id/4077358 description: > 19 still images of a 1-dimensional grid scan off a thaumatin crystal collected at DLS I24 during routine experimental setup. 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Images have been merged in groups of four and compressed. The resulting dataset consists of 25 images covering 10° rotation, with diffraction from six separate lattices, with numerous overlapping spots. This dataset may be used for testing overlap handling of integration software. Alongside the diffraction images, refined.expt and refined.refl files are provided containing information about the experimental geometry and the located spot data. data: - url: https://zenodo.org/record/5569344/files/refined.expt - url: https://zenodo.org/record/5569344/files/refined.refl - url: https://zenodo.org/record/5569344/files/sum_01.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_02.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_03.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_04.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_05.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_06.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_07.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_08.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_09.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_10.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_11.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_12.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_13.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_14.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_15.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_16.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_17.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_18.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_19.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_20.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_21.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_22.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_23.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_24.cbf.bz2 - url: https://zenodo.org/record/5569344/files/sum_25.cbf.bz2 data-2.4.0/dials_data/definitions/vmxi_proteinase_k_sweeps.yml000066400000000000000000000046331421134734400246760ustar00rootroot00000000000000name: A Proteinase K dataset of integrated reflections and experiments author: James Beilsten-Edmands, Richard Gildea (2019) license: CC-BY 4.0 url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/README.md description: > Example DIALS-integrated data, for four 60-degree sweeps measured on the VMXi beamline at Diamond Light Source from four different in-situ proteinase K crystals. Data from visit mx21314-30, VMXi-AB0813, wells 12, 46, 112 & 151. Processed with DIALS 1.12.4 (*.json, *.pickle) Processed with DIALS 2.0.1 (*.expt, *.refl) data: - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/experiments_0.json - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/experiments_1.json - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/experiments_2.json - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/experiments_3.json - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/reflections_0.pickle - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/reflections_1.pickle - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/reflections_2.pickle - url: https://dials.diamond.ac.uk/regression_data/vmxi_proteinase_k_sweeps/reflections_3.pickle - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/experiments_0.expt - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/experiments_1.expt - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/experiments_2.expt - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/experiments_3.expt - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/reflections_0.refl - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/reflections_1.refl - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/reflections_2.refl - url: https://github.com/dials/data-files/raw/24b25782b1ea838117167551b6a3aace1281afc4/vmxi_proteinase_k_sweeps/reflections_3.refl data-2.4.0/dials_data/definitions/vmxi_thaumatin.yml000066400000000000000000000012131421134734400226060ustar00rootroot00000000000000name: Updated example thaumatin data set from Diamond Light Source VMXi author: Sandy, James; Sanchez-Weatherby, Juan; Mita, Charles; Winter, Graeme (2019) license: CC-BY 4.0 url: https://doi.org/10.5281/zenodo.2547565 description: > Example data set from the VMXi beamline at Diamond Light Source recorded in situ from a thaumatin crystal using an Eiger2X 4M. data: - url: https://zenodo.org/record/2547566/files/image_15799.nxs - url: https://zenodo.org/record/2547566/files/image_15799_data_000001.h5 - url: https://zenodo.org/record/2547566/files/image_15799_master.h5 - url: https://zenodo.org/record/2547566/files/image_15799_meta.hdf5 data-2.4.0/dials_data/definitions/vmxi_thaumatin_grid_index.yml000066400000000000000000000012051421134734400250030ustar00rootroot00000000000000name: Multiple lattices for indexing stills, from VMXi thaumatin grid scan author: Graeme Winter (2019) license: CC-BY 4.0 url: https://ispyb.diamond.ac.uk/dc/visit/nt24686-7/id/3906663 description: > Experiment and reflection file data corresponding to image 07603 (i.e. split 07602) from a position in a thaumatin grid scan where multiple crystal lattices overlap. data: - url: https://github.com/dials/data-files/raw/8780cfe4d00ab4ea688a4e51c3a35cf3d023e95d/vmxi_thaumatin_grid_index/split_07602.expt - url: https://github.com/dials/data-files/raw/8780cfe4d00ab4ea688a4e51c3a35cf3d023e95d/vmxi_thaumatin_grid_index/split_07602.refl data-2.4.0/dials_data/definitions/x4wide.yml000066400000000000000000000172301421134734400207630ustar00rootroot00000000000000name: X4 wide author: Graeme Winter (2013) license: CC-BY 4.0 description: > The complex cation lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(dipyridophenazine)]2+ crystallizes in a 1:1 ratio with the oligonucleotide d(TCGGCGCCGA) in the presence of barium ions. data: - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0001.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0002.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0003.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0004.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0005.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0006.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0007.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0008.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0009.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0010.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0011.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0012.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0013.cbf - 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url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0079.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0080.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0081.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0082.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0083.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0084.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0085.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0086.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0087.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0088.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0089.cbf - url: http://dials.diamond.ac.uk/regression_data/X4_wide/X4_wide_M1S4_2_0090.cbf data-2.4.0/dials_data/definitions/x4wide_processed.yml000066400000000000000000000013631421134734400230320ustar00rootroot00000000000000name: X4 wide processed author: Richard Gildea (2019) license: CC-BY 4.0 description: > dials-data dataset 'x4wide' processed using the xia2/dials pipeline with: xia2 image=$(dials.data get -q x4wide)/X4_wide_M1S4_2_0001.cbf data: - url: https://github.com/dials/data-files/raw/bd04ee2b2dee1b81f948e1de82f64857a782377e/x4wide/AUTOMATIC_DEFAULT_scaled.expt - url: https://github.com/dials/data-files/raw/b54093d3dc29b9401bf7e8fa51d2a1b291d348d0/x4wide/AUTOMATIC_DEFAULT_scaled.refl - url: https://github.com/dials/data-files/raw/b54093d3dc29b9401bf7e8fa51d2a1b291d348d0/x4wide/AUTOMATIC_DEFAULT_scaled.mtz - url: https://github.com/dials/data-files/raw/b54093d3dc29b9401bf7e8fa51d2a1b291d348d0/x4wide/AUTOMATIC_DEFAULT_scaled_unmerged.mtz data-2.4.0/dials_data/download.py000066400000000000000000000266201421134734400167050ustar00rootroot00000000000000from __future__ import annotations import concurrent.futures import contextlib import errno import functools import hashlib import os import tarfile import warnings import zipfile from pathlib import Path from typing import Any, Optional, Union from urllib.parse import urlparse import py.path import requests import dials_data.datasets if os.name == "posix": import fcntl def _platform_lock(file_handle): fcntl.lockf(file_handle, fcntl.LOCK_EX) def _platform_unlock(file_handle): fcntl.lockf(file_handle, fcntl.LOCK_UN) elif os.name == "nt": import msvcrt def _platform_lock(file_handle): file_handle.seek(0) while True: try: msvcrt.locking(file_handle.fileno(), msvcrt.LK_LOCK, 1) # Call will only block for 10 sec and then raise # OSError: [Errno 36] Resource deadlock avoided break # lock obtained except OSError as e: if e.errno != errno.EDEADLK: raise def _platform_unlock(file_handle): file_handle.seek(0) msvcrt.locking(file_handle.fileno(), msvcrt.LK_UNLCK, 1) else: def _platform_lock(file_handle): raise NotImplementedError("File locking not supported on this platform") _platform_unlock = _platform_lock @contextlib.contextmanager def _file_lock(file_handle): """ Cross-platform file locking. Open a file for writing or appending. Then a file lock can be obtained with: with open(filename, 'w') as fh: with _file_lock(fh): (..) """ lock = False try: _platform_lock(file_handle) lock = True yield finally: if lock: _platform_unlock(file_handle) @contextlib.contextmanager def download_lock(target_dir: Optional[Path]): """ Obtains a (cooperative) lock on a lockfile in a target directory, so only a single (cooperative) process can enter this context manager at any one time. If the lock is held this will block until the existing lock is released. """ if not target_dir: yield return target_dir.mkdir(parents=True, exist_ok=True) with target_dir.joinpath(".lock").open(mode="w") as fh: with _file_lock(fh): yield def _download_to_file(session: requests.Session, url: str, pyfile: Path): """ Downloads a single URL to a file. """ with session.get(url, stream=True) as r: r.raise_for_status() pyfile.parent.mkdir(parents=True, exist_ok=True) with pyfile.open(mode="wb") as f: for chunk in r.iter_content(chunk_size=40960): f.write(chunk) def file_hash(file_to_hash: Path) -> str: """Returns the SHA256 digest of a file.""" sha256_hash = hashlib.sha256() with file_to_hash.open("rb") as f: for block in iter(lambda: f.read(4096), b""): sha256_hash.update(block) return sha256_hash.hexdigest() def fetch_dataset( dataset, ignore_hashinfo: bool = False, verify: bool = False, read_only: bool = False, verbose: bool = False, pre_scan: bool = True, download_lockdir: Optional[Path] = None, ) -> Union[bool, Any]: """Check for the presence or integrity of the local copy of the specified test dataset. If the dataset is not available or out of date then attempt to download/update it transparently. :param verbose: Show everything as it happens. :param pre_scan: If all files are present and all file sizes match then skip file integrity check and exit quicker. :param read_only: Only use existing data, never download anything. Implies pre_scan=True. :returns: False if the dataset can not be downloaded/updated for any reason. True if the dataset is present and passes a cursory inspection. A validation dictionary if the dataset is present and was fully verified. """ if dataset not in dials_data.datasets.definition: return False definition = dials_data.datasets.definition[dataset] target_dir: Path = dials_data.datasets.repository_location() / dataset if read_only and not target_dir.is_dir(): return False integrity_info = definition.get("hashinfo") if not integrity_info or ignore_hashinfo: integrity_info = dials_data.datasets.create_integrity_record(dataset) if "verify" not in integrity_info: integrity_info["verify"] = [{} for _ in definition["data"]] filelist: list[dict[str, Any]] = [ { "url": source["url"], "file": target_dir / os.path.basename(urlparse(source["url"]).path), "files": source.get("files"), "verify": hashinfo, } for source, hashinfo in zip(definition["data"], integrity_info["verify"]) ] if pre_scan or read_only: if all( item["file"].is_file() and item["verify"].get("size") and item["verify"]["size"] == item["file"].stat().st_size for item in filelist ): return True if read_only: return False # Acquire lock if required as files may be downloaded/written. with download_lock(download_lockdir): _fetch_filelist(filelist) return integrity_info def _fetch_filelist(filelist: list[dict[str, Any]]) -> None: with requests.Session() as rs: pool = concurrent.futures.ThreadPoolExecutor(max_workers=5) pool.map(functools.partial(_fetch_file, rs), filelist) def _fetch_file(session: requests.Session, source: dict[str, Any]) -> None: valid = False if source["file"].is_file(): # verify valid = True if source["verify"]: if source["verify"]["size"] != source["file"].stat().st_size: valid = False elif source["verify"]["hash"] != file_hash(source["file"]): valid = False downloaded = False if not valid: print(f"Downloading {source['url']}") _download_to_file(session, source["url"], source["file"]) downloaded = True # verify valid = True if source["verify"]: if source["verify"]["size"] != source["file"].stat().st_size: print( f"File size mismatch on {source['file']}: " f"{source['file'].stat().st_size}, expected {source['verify']['size']}" ) elif source["verify"]["hash"] != file_hash(source["file"]): print(f"File hash mismatch on {source['file']}") else: source["verify"]["size"] = source["file"].stat().st_size source["verify"]["hash"] = file_hash(source["file"]) # If the file is a tar archive, then decompress if source["files"]: target_dir = source["file"].parent if downloaded or not all((target_dir / f).is_file() for f in source["files"]): # If the file has been (re)downloaded, or we don't have all the requested # files from the archive, then we need to decompress the archive print(f"Decompressing {source['file']}") if source["file"].suffix == ".zip": with zipfile.ZipFile(source["file"]) as zf: try: for f in source["files"]: zf.extract(f, path=source["file"].parent) except KeyError: print( f"Expected file {f} not present " f"in zip archive {source['file']}" ) else: with tarfile.open(source["file"]) as tar: for f in source["files"]: try: tar.extract(f, path=source["file"].parent) except KeyError: print( f"Expected file {f} not present " f"in tar archive {source['file']}" ) class DataFetcher: """A class that offers access to regression datasets. To initialize: df = DataFetcher() Then df('insulin') returns a Path object to the insulin data. If that data is not already on disk it is downloaded automatically. To disable all downloads: df = DataFetcher(read_only=True) Do not use this class directly in tests! Use the dials_data fixture. """ def __init__(self, read_only=False): self._cache: dict[str, Optional[Path]] = {} self._target_dir: Path = dials_data.datasets.repository_location() self._read_only: bool = read_only and os.access(self._target_dir, os.W_OK) def __repr__(self) -> str: return "<{}DataFetcher: {}>".format( "R/O " if self._read_only else "", self._target_dir, ) def result_filter(self, result, **kwargs): """ An overridable function to mangle lookup results. Used in tests to transform negative lookups to test skips. Overriding functions should add **kwargs to function signature to be forwards compatible. """ return result def __call__(self, test_data: str, pathlib=None, **kwargs): """ Return the location of a dataset, transparently downloading it if necessary and possible. The return value can be manipulated by overriding the result_filter function. :param test_data: name of the requested dataset. :param pathlib: Whether to return the result as a Python pathlib object. The default for this setting is 'False' for now (leading to a py.path.local object being returned), but the default will change to 'True' in a future dials.data release. Set to 'True' for forward compatibility. :return: A pathlib or py.path.local object pointing to the dataset, or False if the dataset is not available. """ if test_data not in self._cache: self._cache[test_data] = self._attempt_fetch(test_data) if pathlib is None: warnings.warn( "The DataFetcher currently returns py.path.local() objects. " "This will in the future change to pathlib.Path() objects. " "You can either add a pathlib=True argument to obtain a pathlib.Path() object, " "or pathlib=False to silence this warning for now.", DeprecationWarning, stacklevel=2, ) if not self._cache[test_data]: return self.result_filter(result=False) elif not pathlib: return self.result_filter(result=py.path.local(self._cache[test_data])) return self.result_filter(result=self._cache[test_data]) def _attempt_fetch(self, test_data: str) -> Optional[Path]: if self._read_only: data_available = fetch_dataset(test_data, pre_scan=True, read_only=True) else: data_available = fetch_dataset( test_data, pre_scan=True, read_only=False, download_lockdir=self._target_dir, ) if data_available: return self._target_dir / test_data else: return None data-2.4.0/dials_data/hashinfo/000077500000000000000000000000001421134734400163155ustar00rootroot00000000000000data-2.4.0/dials_data/hashinfo/MyD88_processed.yml000066400000000000000000000004241421134734400217600ustar00rootroot00000000000000definition: 176252bebb8443d06fec58d8d985f07455e86761c05ad39aa5e6e57c7b5ab5ee formatversion: 1 verify: - hash: cf7fef75e3c531654f679182c03fda9548107491119252dec05c55d0e4f57a48 size: 5387 - hash: 924545767294aec028f906160dd7c3e78d4ff7a454307ac5a27c31acc42f2e8f size: 598096 data-2.4.0/dials_data/hashinfo/README.MD000066400000000000000000000002231421134734400174710ustar00rootroot00000000000000Dataset hash information ======================== This directory is maintained by automated tools. 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hash: 43b8459e47cad5b745feb4faa65755029184d94892d879b143f535aeaca1726d size: 42827 - hash: c2e112a25efa76ed8492bb6f391d7b5d936fd0c777b60fa25922413d8409ed35 size: 43196988 - hash: 39ad0d6e69ceb136ea6c7dea486c3767798e9b6f13cdf0fd9b2c70368c94f7df size: 523296 - hash: 3112fca8ad4b446544bb1f6d45e850d6ff5aa092d9ff0985eb15f9255e996591 size: 4586056 data-2.4.0/dials_data/py.typed000066400000000000000000000000001421134734400162030ustar00rootroot00000000000000data-2.4.0/dials_data/pytest11.py000066400000000000000000000020321421134734400165570ustar00rootroot00000000000000""" pytest plugin functions """ from __future__ import annotations import pytest from .download import DataFetcher def pytest_addoption(parser): parser.addoption( "--regression", action="store_true", default=False, help="run regression tests. Download data for those tests if required", ) @pytest.fixture(scope="session") def dials_data(request) -> DataFetcher: """ Return the location of a regression dataset as py.path object. Download the files if they are not on disk already. Skip the test if the dataset can not be downloaded. """ if not request.config.getoption("--regression"): pytest.skip("Test requires --regression option to run.") df = DataFetcher() def fail_test_if_lookup_failed(result): if not result: pytest.fail( "Test data could not be downloaded. Your version of dials.data may be out of date" ) return result setattr(df, "result_filter", fail_test_if_lookup_failed) return df data-2.4.0/docs/000077500000000000000000000000001421134734400133615ustar00rootroot00000000000000data-2.4.0/docs/Makefile000066400000000000000000000011431421134734400150200ustar00rootroot00000000000000# Minimal makefile for Sphinx documentation # # You can set these variables from the command line. SPHINXOPTS = SPHINXBUILD = python -msphinx SPHINXPROJ = dials_data SOURCEDIR = . BUILDDIR = _build # Put it first so that "make" without argument is like "make help". help: @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) .PHONY: help Makefile # Catch-all target: route all unknown targets to Sphinx using the new # "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). %: Makefile @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) data-2.4.0/docs/_templates/000077500000000000000000000000001421134734400155165ustar00rootroot00000000000000data-2.4.0/docs/_templates/breadcrumbs.html000066400000000000000000000030761421134734400207030ustar00rootroot00000000000000{# Support for Sphinx 1.3+ page_source_suffix, but don't break old builds. #} {% if page_source_suffix %} {% set suffix = page_source_suffix %} {% else %} {% set suffix = source_suffix %} {% endif %} {% if meta is defined and meta is not none %} {% set check_meta = True %} {% else %} {% set check_meta = False %} {% endif %}
{% if (theme_prev_next_buttons_location == 'top' or theme_prev_next_buttons_location == 'both') and (next or prev) %} {% endif %}
data-2.4.0/docs/conf.py000077500000000000000000000114201421134734400146610ustar00rootroot00000000000000#!/usr/bin/env python # # dials_data documentation build configuration file, created by # sphinx-quickstart on Fri Jun 9 13:47:02 2017. # # This file is execfile()d with the current directory set to its # containing dir. # # Note that not all possible configuration values are present in this # autogenerated file. # # All configuration values have a default; values that are commented out # serve to show the default. from __future__ import annotations # If extensions (or modules to document with autodoc) are in another # directory, add these directories to sys.path here. If the directory is # relative to the documentation root, use os.path.abspath to make it # absolute, like shown here. # import os import sys sys.path.insert(0, os.path.abspath("..")) # -- General configuration --------------------------------------------- # If your documentation needs a minimal Sphinx version, state it here. # # needs_sphinx = '1.0' # Add any Sphinx extension module names here, as strings. They can be # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom ones. extensions = ["sphinx.ext.autodoc", "sphinx.ext.viewcode"] # Add any paths that contain templates here, relative to this directory. templates_path = ["_templates"] # The suffix(es) of source filenames. # You can specify multiple suffix as a list of string: # # source_suffix = ['.rst', '.md'] source_suffix = ".rst" # The master toctree document. master_doc = "index" # General information about the project. project = "DIALS data" copyright = "2018-2020, Diamond Light Source" author = "Markus Gerstel" # The version info for the project you're documenting, acts as replacement # for |version| and |release|, also used in various other places throughout # the built documents. # # The short X.Y version. version = "2.4.0" # The full version, including alpha/beta/rc tags. release = version # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. # # This is also used if you do content translation via gettext catalogs. # Usually you set "language" from the command line for these cases. language = None # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. # This patterns also effect to html_static_path and html_extra_path exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"] # The name of the Pygments (syntax highlighting) style to use. pygments_style = "sphinx" # If true, `todo` and `todoList` produce output, else they produce nothing. todo_include_todos = False # -- Options for HTML output ------------------------------------------- # The theme to use for HTML and HTML Help pages. See the documentation for # a list of builtin themes. # html_theme = "sphinx_rtd_theme" # Theme options are theme-specific and customize the look and feel of a # theme further. For a list of options available for each theme, see the # documentation. # # html_theme_options = {} # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". html_static_path = ["_static"] # -- Options for HTMLHelp output --------------------------------------- # Output file base name for HTML help builder. htmlhelp_basename = "dials_datadoc" # -- Options for LaTeX output ------------------------------------------ latex_elements = { # The paper size ('letterpaper' or 'a4paper'). # # 'papersize': 'letterpaper', # The font size ('10pt', '11pt' or '12pt'). # # 'pointsize': '10pt', # Additional stuff for the LaTeX preamble. # # 'preamble': '', # Latex figure (float) alignment # # 'figure_align': 'htbp', } # Grouping the document tree into LaTeX files. List of tuples # (source start file, target name, title, author, documentclass # [howto, manual, or own class]). latex_documents = [ ( master_doc, "dials_data.tex", "DIALS data Documentation", "Markus Gerstel", "manual", ) ] # -- Options for manual page output ------------------------------------ # One entry per manual page. List of tuples # (source start file, name, description, authors, manual section). man_pages = [(master_doc, "dials_data", "DIALS data Documentation", [author], 1)] # -- Options for Texinfo output ---------------------------------------- # Grouping the document tree into Texinfo files. List of tuples # (source start file, target name, title, author, # dir menu entry, description, category) texinfo_documents = [ ( master_doc, "dials_data", "DIALS data Documentation", author, "dials_data", "One line description of project.", "Miscellaneous", ) ] data-2.4.0/docs/contributing.rst000066400000000000000000000000411421134734400166150ustar00rootroot00000000000000.. include:: ../CONTRIBUTING.rst data-2.4.0/docs/history.rst000066400000000000000000000000341421134734400156110ustar00rootroot00000000000000.. include:: ../HISTORY.rst data-2.4.0/docs/index.rst000066400000000000000000000037151421134734400152300ustar00rootroot00000000000000DIALS data documentation ======================== .. raw:: html .. image:: https://img.shields.io/github/issues-raw/dials/data.svg?style=flat .. image:: https://img.shields.io/github/issues-pr-raw/dials/data.svg?style=flat .. image:: https://img.shields.io/github/license/dials/data.svg?style=flat .. toctree:: :maxdepth: 2 :caption: Contents: readme why installation contributing history data-2.4.0/docs/installation.rst000066400000000000000000000120071421134734400166140ustar00rootroot00000000000000.. highlight:: shell ====================== Installation and Usage ====================== There are a number of possible ways to install ``dials_data``. From the simplest to the most involved these are: As an end user ^^^^^^^^^^^^^^ Quite simply: You do not need to install ``dials_data``. It does not add any functionality to end users. As a developer to run tests with ``dials_data`` ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ You may want to install ``dials_data`` so that you can run regression tests locally. Or you might say that continuous integration should take care of this. Both are valid opinions. .. _basic-installation: However you do not need to install ``dials_data`` from source. You can simply run:: pip install -U dials-data or, in a conda environment:: conda install -c conda-forge dials-data This will install or update an existing installation of ``dials_data``. You can then run your tests as usual using:: pytest although, depending on the configuration of the code under test, you probably need to run it as:: pytest --regression to actually enable those tests depending on files from ``dials_data``. As a developer to write tests with ``dials_data`` ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Install ``dials_data`` as above. If your test is written in pytest and you use the fixture provided by ``dials_data`` then you can use regression datasets in your test by adding the ``dials_data`` fixture to your test, ie: .. code-block:: python def test_accessing_a_dataset(dials_data): location = dials_data("x4wide", pathlib=True) The fixture/variable ``dials_data`` in the test is a ``dials_data.download.DataFetcher`` instance, which can be called with the name of the dataset you want to access (here: ``x4wide``). If the files are not present on the machine then they will be downloaded. If either the download fails or ``--regression`` is not specified then the test is skipped. The return value (``location``) is a ``pathlib.Path`` object pointing to the directory containing the requested dataset. To get a python ``py.path.local`` object instead you can call: .. code-block:: python def test_accessing_a_dataset(dials_data): location = dials_data("x4wide", pathlib=False) However, please note that the ``py.path`` support is deprecated, and will be removed at some point in the future. Currently, if you do not specify the ``pathlib=`` argument a ``py.path`` object is returned. You can see a list of all available datasets by running:: dials.data list or by going through the `dataset definition files in the repository `__. If you want the tests on your project to be runnable even when ``dials_data`` is not installed in the environment you could add a dummy fixture to your ``conftest.py``, for example: .. code-block:: python import pytest try: import dials_data as _ # noqa: F401 except ModuleNotFoundError: @pytest.fixture(scope="session") def dials_data(): pytest.skip("Test requires python package dials_data") As a developer who wants to add files to ``dials_data`` ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Follow the steps in :doc:`/contributing` to install ``dials_data`` into a virtual environment. You can install ``dials_data`` using ``pip`` as above *unless* you want to immediately use your dataset definition in tests without waiting for your pull request to be accepted. In this case you can follow the instructions in the next step. As a developer who wants to extend ``dials_data`` ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Have a look at the :doc:`/contributing` page. Install your own fork of ``dials_data`` by running:: pip install -e path/to/fork in a cctbx/DIALS environment use ``libtbx.pip`` respectively, followed by a round of ``libtbx.configure`` or ``make reconf``. If you made substantial changes or updated your source copy you may also have to run:: python setup.py develop This will update your python package index and install/update any ``dials_data`` dependencies if necessary. To switch back from using your checked out version to the 'official' version of ``dials_data`` you can uninstall it with:: pip uninstall dials_data and then reinstall it following the `instructions at the top of this page `__. Where are the regression datasets stored? ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ In order of evaluation: * If the environment variable ``DIALS_DATA`` is set and exists or can be created then use that location. * If the file path ``/dls/science/groups/scisoft/DIALS/dials_data`` exists and is readable then use this location. This is a shared directory specific to Diamond Light Source. * If the environment variable ``LIBTBX_BUILD`` is set and the directory ``dials_data`` exists or can be created underneath that location then use that. * Use ``~/.cache/dials_data`` if it exists or can be created. * Otherwise ``dials_data`` will fail with a RuntimeError. data-2.4.0/docs/make.bat000066400000000000000000000014041421134734400147650ustar00rootroot00000000000000@ECHO OFF pushd %~dp0 REM Command file for Sphinx documentation if "%SPHINXBUILD%" == "" ( set SPHINXBUILD=python -msphinx ) set SOURCEDIR=. set BUILDDIR=_build set SPHINXPROJ=dials_data if "%1" == "" goto help %SPHINXBUILD% >NUL 2>NUL if errorlevel 9009 ( echo. echo.The Sphinx module was not found. Make sure you have Sphinx installed, echo.then set the SPHINXBUILD environment variable to point to the full echo.path of the 'sphinx-build' executable. Alternatively you may add the echo.Sphinx directory to PATH. echo. echo.If you don't have Sphinx installed, grab it from echo.http://sphinx-doc.org/ exit /b 1 ) %SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% goto end :help %SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% :end popd data-2.4.0/docs/readme.rst000066400000000000000000000000331421134734400153440ustar00rootroot00000000000000.. include:: ../README.rst data-2.4.0/docs/why.rst000066400000000000000000000076101421134734400147260ustar00rootroot00000000000000====================== What is ``dials_data`` ====================== ``dials_data`` is a lightweight, simple python(-only) package. It is used to provide access to data files used in regression tests, but does not contain any of those data files itself. Although we envisage it mostly being used in a cctbx_\ /\ DIALS_ environment for tests in DIALS_, dxtbx_, xia2_ and related packages, it has no dependencies on either cctbx_ or DIALS_, in fact all dependencies are explicitly declared in the setup.py_ file and are installable via standard setuptools/pip methods. This means ``dials_data`` can easily be used in other projects accessing the same data, and can be used in temporary environments such as Travis containers. But - why? ========== In the past DIALS_ tests used an internal SVN repository called dials_regression to collect any file that would be useful in tests, but should not be distributed with a standard DIALS_ distribution. This made it easy to add files, from a single JSON file to example files from different detectors to whole datasets. Similarly, all a developer had to do to update the collection was to update the checked out SVN repository. Over time the downsides of the SVN repository approach became obvious: a checked out copy requires twice the storage space on the local disk. Sparse checkouts are possible, but become increasingly complicated as more files are added. This quickly becomes impractical in distributed testing environments. The disk space required for checkouts can be reduced by compressing the data, but then they need to be unpacked for using the data in tests. By its nature the internal SVN repository was not publicly accessible. The data files were too large to convert the repository to a git repository to be hosted on Github, and in any case a git repository was not the best place either to store large amounts of data, as old versions of the data or retired datasets are kept forever, and sparse checkouts would be even more complex. Git LFS would just raise the complexity even further and would incur associated costs. A solution outside SVN/git was built with xia2_regression_, which provided a command to download a copy of datasets from a regular webhost. This worked well for a while but still made it complicated to use the data files in tests, as they had to be downloaded -- in full -- first. With dxtbx_, dials_ and xia2_ moving to pytest_ we extended the xia2_regression_ concept into the regression_data_ fixture to provide a simple way to access the datasets in tests, but the data still needed downloading separately and could not easily be used outside of the dials_ repository and not at all outside of a dials_ distribution. Adding data files was still a very involved process. ``dials_data`` is the next iteration of our solution to this problem. What can ``dials_data`` do ========================== The entire pipeline, from adding new data files, to the automatic download, storage, preparation, verification and provisioning of the files to tests happens in a single, independent Python package. Data files are versioned without being kept in an SVN or git repository. The integrity of data files can be guaranteed. Files are downloaded/updated as and when required. The provenance of the files is documented, so it can be easily identified who the author of the files is and under what license they have been made available. New datasets can be created, existing ones can be updated easily by anyone using Github pull requests. .. _cctbx: https://cctbx.github.io .. _DIALS: https://dials.github.io .. _dxtbx: https://github.com/cctbx/cctbx_project/tree/master/dxtbx .. _pytest: https://docs.pytest.org/ .. _regression_data: https://github.com/dials/dials/blob/e54b36b38b3f37c043a5f8f6e54c84db612a387b/conftest.py#L42-L57 .. _setup.py: https://github.com/dials/data/blob/master/setup.py .. _xia2: https://xia2.github.io .. _xia2_regression: https://github.com/xia2/xia2_regression data-2.4.0/pyproject.toml000066400000000000000000000003311421134734400153420ustar00rootroot00000000000000[build-system] requires = ["setuptools >= 40.6.0", "wheel"] build-backend = "setuptools.build_meta" [[tool.mypy.overrides]] module = [ "py", "py.path", "pytest", "importlib_resources" ] ignore_missing_imports = true data-2.4.0/requirements.txt000066400000000000000000000001211421134734400157070ustar00rootroot00000000000000importlib_resources==5.4.0 py==1.11.0 pytest==7.0.1 pyyaml==6.0 requests==2.27.1 data-2.4.0/requirements_dev.txt000066400000000000000000000002111421134734400165450ustar00rootroot00000000000000collective.checkdocs==0.2 coverage==6.3.2 importlib_resources==5.4.0 py==1.11.0 pytest==7.0.1 pyyaml==6.0 requests==2.27.1 wheel==0.37.1 data-2.4.0/requirements_doc.txt000066400000000000000000000001131421134734400165350ustar00rootroot00000000000000py==1.11.0 pytest==7.0.1 pyyaml==6.0 Sphinx==4.4.0 sphinx_rtd_theme==1.0.0 data-2.4.0/setup.cfg000066400000000000000000000036511421134734400142570ustar00rootroot00000000000000[metadata] name = dials_data version = 2.4.0 url = https://github.com/dials/data project_urls = Bug Tracker = https://github.com/dials/data/issues Documentation = https://dials-data.readthedocs.io/ Source Code = https://github.com/dials/data description = DIALS Regression Data Manager author = DIALS development team author_email = dials-support@lists.sourceforge.net long_description = file: README.rst, HISTORY.rst long_description_content_type = text/x-rst license = BSD 3-Clause License license_file = LICENSE classifiers = Development Status :: 5 - Production/Stable Intended Audience :: Developers License :: OSI Approved :: BSD License Natural Language :: English Programming Language :: Python :: 3 Programming Language :: Python :: 3.7 Programming Language :: Python :: 3.8 Programming Language :: Python :: 3.9 Programming Language :: Python :: 3.10 keywords = dials, dials_data [options] include_package_data = True install_requires = importlib_resources>=1.1 pytest pyyaml requests # importlib; python_version == "2.6" packages = find: python_requires = >=3.7 zip_safe = False [options.entry_points] console_scripts = dials.data = dials_data.cli:main libtbx.dispatcher.script = dials.data = dials.data libtbx.precommit = dials_data = dials_data pytest11 = dials_data = dials_data.pytest11 [options.package_data] dials_data = py.typed [flake8] # Black disagrees with flake8 on a few points. Ignore those. ignore = E203, E266, E501, W503 # E203 whitespace before ':' # E266 too many leading '#' for block comment # E501 line too long # W503 line break before binary operator max-line-length = 88 select = E401,E711,E712,E713,E714,E721,E722,E901, F401,F402,F403,F405,F541,F631,F632,F633,F811,F812,F821,F822,F841,F901, W191,W291,W292,W293,W602,W603,W604,W605,W606, # flake8-comprehensions, https://github.com/adamchainz/flake8-comprehensions C4, data-2.4.0/setup.py000066400000000000000000000002001421134734400141330ustar00rootroot00000000000000#!/usr/bin/env python from __future__ import annotations import setuptools if __name__ == "__main__": setuptools.setup() data-2.4.0/tests/000077500000000000000000000000001421134734400135735ustar00rootroot00000000000000data-2.4.0/tests/test_dials_data.py000066400000000000000000000050371421134734400172760ustar00rootroot00000000000000from __future__ import annotations import pathlib from unittest import mock import py import pytest import dials_data import dials_data.datasets import dials_data.download def test_all_datasets_can_be_parsed(): assert dials_data.datasets.definition def test_repository_location(): rl = dials_data.datasets.repository_location() assert rl.is_dir() def test_fetching_undefined_datasets_does_not_crash(): df = dials_data.download.DataFetcher(read_only=True) assert df("aardvark", pathlib=True) is False def test_requests_for_future_datasets_can_be_intercepted(): df = dials_data.download.DataFetcher(read_only=True) df.result_filter = mock.Mock() df.result_filter.return_value = False assert df("aardvark", pathlib=True) is False df.result_filter.assert_called_once_with(result=False) @mock.patch("dials_data.datasets.repository_location") @mock.patch("dials_data.download.fetch_dataset") def test_datafetcher_constructs_py_path(fetcher, root): root.return_value = pathlib.Path("/tmp/root") fetcher.return_value = True df = dials_data.download.DataFetcher(read_only=True) with pytest.warns(DeprecationWarning): ds = df("dataset") assert pathlib.Path(ds).resolve() == pathlib.Path("/tmp/root/dataset").resolve() assert isinstance(ds, py.path.local) fetcher.assert_called_once_with( "dataset", pre_scan=True, read_only=False, download_lockdir=mock.ANY ) ds = df("dataset", pathlib=False) assert pathlib.Path(ds).resolve() == pathlib.Path("/tmp/root/dataset").resolve() assert isinstance(ds, py.path.local) fetcher.assert_called_once() @mock.patch("dials_data.datasets.repository_location") @mock.patch("dials_data.download.fetch_dataset") def test_datafetcher_constructs_path(fetcher, root): test_path = pathlib.Path("/tmp/root") root.return_value = test_path fetcher.return_value = True df = dials_data.download.DataFetcher(read_only=True) ds = df("dataset", pathlib=True) assert ds == test_path / "dataset" assert isinstance(ds, pathlib.Path) fetcher.assert_called_once_with( "dataset", pre_scan=True, read_only=False, download_lockdir=mock.ANY ) with pytest.warns(DeprecationWarning): ds = df("dataset") assert pathlib.Path(ds).resolve() == test_path.joinpath("dataset").resolve() assert not isinstance( ds, pathlib.Path ) # default is currently to return py.path.local() fetcher.assert_called_once_with( "dataset", pre_scan=True, read_only=False, download_lockdir=mock.ANY ) data-2.4.0/tests/test_yaml_files.py000066400000000000000000000044251421134734400173350ustar00rootroot00000000000000from __future__ import annotations import collections import string import importlib_resources import pytest import yaml definition_yamls = collections.OrderedDict( (fn.name, fn) for fn in importlib_resources.files("dials_data").joinpath("definitions").iterdir() if fn.suffix != ".MD" ) hashinfo_yamls = collections.OrderedDict( (fn.name, fn) for fn in importlib_resources.files("dials_data").joinpath("hashinfo").iterdir() if fn.suffix != ".MD" ) def is_valid_name(fileobj): if fileobj.suffix != ".yml" or len(fileobj.stem) <= 1: return False allowed_characters = frozenset(string.ascii_letters + string.digits + "_") return all(c in allowed_characters for c in fileobj.stem) @pytest.mark.parametrize( "yaml_file", list(definition_yamls.values()), ids=list(definition_yamls.keys()) ) def test_yaml_file_is_valid_definition(yaml_file): assert is_valid_name(yaml_file) definition = yaml.safe_load(yaml_file.read_bytes()) fields = set(definition) required = {"name", "data", "description"} optional = {"license", "url", "author"} assert fields >= required, "Required fields missing: " + str( sorted(required - fields) ) assert fields <= (required | optional), "Unknown fields present: " + str( sorted(fields - required - optional) ) assert definition["data"], "Data definition is empty" for n, entry in enumerate(definition["data"]): assert isinstance( entry, dict ), f"Data definition #{n+1} contains non-dictionary entry: {entry!r}" assert "url" in entry, f"Data definition #{n+1} does not specify a URL" @pytest.mark.parametrize( "yaml_file", list(hashinfo_yamls.values()), ids=list(hashinfo_yamls.keys()) ) def test_yaml_file_is_valid_hashinfo(yaml_file): assert is_valid_name(yaml_file) assert ( yaml_file.name in definition_yamls ), "hashinfo file present without corresponding definition file" hashinfo = yaml.safe_load(yaml_file.read_bytes()) fields = set(hashinfo) required = {"definition", "formatversion", "verify"} assert fields >= required, "Required fields missing: " + str( sorted(required - fields) ) assert fields <= required, "Unknown fields present: " + str( sorted(fields - required) )