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Updating chemicaltoolbox/rdkit from version 2020.03.4 to 2024.03.4 #1968

Updating chemicaltoolbox/rdkit from version 2020.03.4 to 2024.03.4

Updating chemicaltoolbox/rdkit from version 2020.03.4 to 2024.03.4 #1968

Workflow file for this run

name: Galaxy Tool Linting and Tests for push and PR
on: [push, pull_request]
env:
GALAXY_REPO: https://github.com/galaxyproject/galaxy
GALAXY_RELEASE: release_20.09
MAX_CHUNKS: 4
jobs:
# the setup job does two things:
# 1. cache the pip cache and .planemo
# 2. determine the list of changed repositories
# it produces one artifact which contains
# - a file with the latest SHA from the chosen branch of the Galaxy repo
# - a file containing the list of changed repositories
# which are needed in subsequent steps.
setup:
name: Setup cache and determine changed repositories
runs-on: ubuntu-latest
outputs:
galaxy_head_sha: ${{ steps.get-galaxy-sha.outputs.galaxy_head_sha }}
commit_range: ${{ steps.get-commit-range.outputs.commit_range }}
nchunks: ${{ steps.get-chunks.outputs.nchunks }}
chunk_list: ${{ steps.get-chunks.outputs.chunk_list }}
strategy:
matrix:
python-version: [3.7]
steps:
- name: Print github context properties
run: |
echo 'event: ${{ github.event_name }}'
echo 'sha: ${{ github.sha }}'
echo 'ref: ${{ github.ref }}'
echo 'head_ref: ${{ github.head_ref }}'
echo 'base_ref: ${{ github.base_ref }}'
echo 'event.before: ${{ github.event.before }}'
echo 'event.after: ${{ github.event.after }}'
- name: Determine latest commit in the Galaxy repo
id: get-galaxy-sha
run: echo "::set-output name=galaxy_head_sha::$(git ls-remote ${{ env.GALAXY_REPO }} refs/heads/${{ env.GALAXY_RELEASE }} | cut -f1)"
- uses: actions/setup-python@v1
with:
python-version: ${{ matrix.python-version }}
- name: Cache .cache/pip
uses: actions/cache@v2
id: cache-pip
with:
path: ~/.cache/pip
key: pip_cache_py_${{ matrix.python-version }}_gxy_${{ steps.get-galaxy-sha.outputs.galaxy_head_sha }}
- name: Cache .planemo
uses: actions/cache@v2
id: cache-planemo
with:
path: ~/.planemo
key: planemo_cache_py_${{ matrix.python-version }}_gxy_${{ steps.get-galaxy-sha.outputs.galaxy_head_sha }}
# Install the `wheel` package so that when installing other packages which
# are not available as wheels, pip will build a wheel for them, which can be cached.
- name: Install wheel
run: pip install wheel
- name: Install Planemo and flake8
run: pip install planemo flake8 flake8-import-order
- name: Fake a Planemo run to update cache
if: steps.cache-pip.outputs.cache-hit != 'true' || steps.cache-planemo.outputs.cache-hit != 'true'
run: |
touch tool.xml
PIP_QUIET=1 planemo test --galaxy_python_version ${{ matrix.python-version }} --no_conda_auto_init --galaxy_source $GALAXY_REPO --galaxy_branch $GALAXY_RELEASE
- uses: actions/checkout@v2
with:
fetch-depth: 0
# The range of commits to check for changes is:
# - `origin/master...` for all events happening on a feature branch
# - for events on the master branch we compare against the sha before the event
# (note that this does not work for feature branch events since we want all
# commits on the feature branch and not just the commits of the last event)
# - for pull requests we compare against the 1st ancestor, given the current
# HEAD is the merge between the PR branch and the base branch
- name: Set commit range (push to the feature branch)
if: github.ref != 'refs/heads/master' && github.event_name == 'push'
run: |
git fetch origin master
echo "COMMIT_RANGE=origin/master..." >> $GITHUB_ENV
- name: Set commit range (push to the master branch, e.g. merge)
if: github.ref == 'refs/heads/master' && github.event_name == 'push'
run: echo "COMMIT_RANGE=${{ github.event.before }}.." >> $GITHUB_ENV
- name: Set commit range (pull request)
if: github.event_name == 'pull_request'
run: echo "COMMIT_RANGE=HEAD~.." >> $GITHUB_ENV
- id: get-commit-range
run: echo "::set-output name=commit_range::$COMMIT_RANGE"
- name: Planemo ci_find_repos for the commit range
run: planemo ci_find_repos --changed_in_commit_range $COMMIT_RANGE --exclude packages --exclude deprecated --exclude_from .tt_skip --output repository_list.txt
- name: Show repository list
run: cat repository_list.txt
- uses: actions/upload-artifact@v2
with:
name: Workflow artifacts
path: repository_list.txt
- name: Planemo ci_find_tools for the repository list
run: |
touch tool_list.txt
if [ -s repository_list.txt ]; then
planemo ci_find_tools --output tool_list.txt $(cat repository_list.txt)
fi
- name: Show tool list
run: cat tool_list.txt
- name: Compute chunks
id: get-chunks
run: |
nchunks=$(wc -l < tool_list.txt)
if [ "$nchunks" -gt "$MAX_CHUNKS" ]; then
nchunks=$MAX_CHUNKS
elif [ "$nchunks" -eq 0 ]; then
nchunks=1
fi
echo "::set-output name=nchunks::$nchunks"
echo "::set-output name=chunk_list::[$(seq -s ", " 0 $(($nchunks - 1)))]"
- name: Show chunks
run: |
echo 'Using ${{ steps.get-chunks.outputs.nchunks }} chunks (${{ steps.get-chunks.outputs.chunk_list }})'
# Planemo lint the changed repositories
lint:
name: Lint tools
needs: setup
runs-on: ubuntu-latest
strategy:
fail-fast: false
matrix:
python-version: [3.7]
steps:
# checkout the repository
# and use it as the current working directory
- uses: actions/checkout@v2
with:
fetch-depth: 0
- uses: actions/setup-python@v1
with:
python-version: ${{ matrix.python-version }}
- uses: actions/download-artifact@v2
with:
name: Workflow artifacts
path: ../workflow_artifacts/
- name: Cache .cache/pip
uses: actions/cache@v2
id: cache-pip
with:
path: ~/.cache/pip
key: pip_cache_py_${{ matrix.python-version }}_gxy_${{ needs.setup.outputs.galaxy_head_sha }}
- name: Install Planemo
run: pip install planemo
- name: Planemo lint
run: |
set -e
while read -r DIR; do
planemo shed_lint --tools --ensure_metadata --urls --report_level warn --fail_level error --recursive "$DIR";
done < ../workflow_artifacts/repository_list.txt
- name: Planemo ci_find_tools for the commit range
run: planemo ci_find_tools --changed_in_commit_range ${{ needs.setup.outputs.commit_range }} --exclude packages --exclude deprecated --exclude_from .tt_skip --output tool_list.txt
- name: Check if each changed tool is in the list of changed repositories
run: |
set -e
while read -r TOOL; do
# Check if any changed repo dir is a substring of $TOOL
if ! echo $TOOL | grep -qf ../workflow_artifacts/repository_list.txt; then
echo "Tool $TOOL not in changed repositories list: .shed.yml file missing" >&2
exit 1
fi
done < tool_list.txt
# flake8 of Python scripts in the changed repositories
flake8:
name: Lint Python scripts
needs: setup
runs-on: ubuntu-latest
strategy:
fail-fast: false
matrix:
python-version: [3.7]
steps:
# checkout the repository to master
# and use it as the current working directory
- uses: actions/checkout@v2
with:
fetch-depth: 1
- uses: actions/setup-python@v1
with:
python-version: ${{ matrix.python-version }}
- uses: actions/download-artifact@v2
with:
name: Workflow artifacts
path: ../workflow_artifacts/
- name: Cache .cache/pip
uses: actions/cache@v2
id: cache-pip
with:
path: ~/.cache/pip
key: pip_cache_py_${{ matrix.python-version }}_gxy_${{ needs.setup.outputs.galaxy_head_sha }}
- name: Install flake8
run: pip install flake8 flake8-import-order
- name: Flake8
run: |
if [ -s ../workflow_artifacts/repository_list.txt ]; then
flake8 $(cat ../workflow_artifacts/repository_list.txt)
fi
lintr:
name: Lint R scripts
needs: setup
runs-on: ubuntu-latest
strategy:
matrix:
r-version: [4.0.1]
steps:
# checkout the repository to master
# and use it as the current working directory
- uses: actions/checkout@v2
with:
fetch-depth: 1
- uses: actions/download-artifact@v2
with:
name: Workflow artifacts
path: ../workflow_artifacts/
- uses: r-lib/actions/setup-r@master
with:
r-version: ${{ matrix.r-version }}
- name: Cache R packages
uses: actions/cache@v2
with:
path: ${{ env.R_LIBS_USER }}
key: r_cache_${{ matrix.r-version }}
- name: Install non-R lintr dependencies
run: sudo apt-get install libcurl4-openssl-dev
- name: Install lintr
run: |
install.packages('remotes')
remotes::install_cran("lintr")
shell: Rscript {0}
- name: lintr
run: |
library(lintr)
linters <- with_defaults(line_length_linter = NULL, cyclocomp_linter = NULL, object_usage_linter = NULL)
con <- file("../workflow_artifacts/repository_list.txt", "r")
status <- 0
while (TRUE) {
repo <- readLines(con, n = 1)
if (length(repo) == 0) {
break
}
lnt <- lint_dir(repo, relative_path=T, linters=linters)
if (length(lnt) > 0) {
status <- 1
for (l in lnt) {
rel_path <- paste(repo, l$filename, sep="/")
write(paste(paste(rel_path, l$line_number, l$column_number, sep=":"), l$message), stderr())
}
}
}
quit(status = status)
shell: Rscript {0}
# Planemo test the changed repositories, each chunk creates an artifact
# containing HTML and JSON reports for the executed tests
test:
name: Test tools
# This job runs on Linux
runs-on: ubuntu-latest
needs: setup
strategy:
fail-fast: false
matrix:
chunk: ${{ fromJson(needs.setup.outputs.chunk_list) }}
python-version: [3.7]
services:
postgres:
image: postgres:11
env:
POSTGRES_USER: postgres
POSTGRES_PASSWORD: postgres
POSTGRES_DB: postgres
ports:
- 5432:5432
steps:
# checkout the repository
# and use it as the current working directory
- uses: actions/checkout@v2
with:
fetch-depth: 1
- uses: actions/setup-python@v1
with:
python-version: ${{ matrix.python-version }}
- uses: actions/download-artifact@v2
with:
name: Workflow artifacts
path: ../workflow_artifacts/
- name: Cache .cache/pip
uses: actions/cache@v2
id: cache-pip
with:
path: ~/.cache/pip
key: pip_cache_py_${{ matrix.python-version }}_gxy_${{ needs.setup.outputs.galaxy_head_sha }}
- name: Cache .planemo
uses: actions/cache@v2
id: cache-planemo
with:
path: ~/.planemo
key: planemo_cache_py_${{ matrix.python-version }}_gxy_${{ needs.setup.outputs.galaxy_head_sha }}
- name: Install Planemo
run: pip install planemo
- name: Planemo ci_find_tools for the repository list, chunked
run: |
touch tool_list_chunk.txt
if [ -s ../workflow_artifacts/repository_list.txt ]; then
planemo ci_find_tools --chunk_count ${{ needs.setup.outputs.nchunks }} --chunk ${{ matrix.chunk }} --group_tools --output tool_list_chunk.txt $(cat ../workflow_artifacts/repository_list.txt)
fi
- name: Show tool list chunk
run: cat tool_list_chunk.txt
- name: Planemo test tools
run: |
mkdir json_output
while read -r TOOL_GROUP; do
# Check if any of the lines in .tt_biocontainer_skip is a substring of $TOOL_GROUP
if echo $TOOL_GROUP | grep -qf .tt_biocontainer_skip; then
PLANEMO_OPTIONS=""
else
PLANEMO_OPTIONS="--biocontainers --no_dependency_resolution --no_conda_auto_init"
fi
json=$(mktemp -u -p json_output --suff .json)
PIP_QUIET=1 planemo test --database_connection postgresql://postgres:postgres@localhost:5432/galaxy $PLANEMO_OPTIONS --galaxy_source $GALAXY_REPO --galaxy_branch $GALAXY_RELEASE --galaxy_python_version ${{ matrix.python-version }} --test_output_json "$json" $TOOL_GROUP || true
docker system prune --all --force --volumes || true
done < tool_list_chunk.txt
if [ ! -s tool_list_chunk.txt ]; then
echo '{"tests":[]}' > "$(mktemp -u -p json_output --suff .json)"
fi
- name: Merge tool_test_output.json files
run: planemo merge_test_reports json_output/*.json tool_test_output.json
- name: Create tool_test_output.html
run: planemo test_reports tool_test_output.json --test_output tool_test_output.html
- name: Copy artifacts into place
run: |
mkdir upload
mv tool_test_output.json tool_test_output.html upload/
- uses: actions/upload-artifact@v2
with:
name: 'Tool test output ${{ matrix.chunk }}'
path: upload
# - combine the results of the test chunks (which will never fail due
# to `|| true`) and create a global test report as json and html which
# is provided as artifact
# - check if any tool test actually failed (by lookup in the combined json)
# and fail this step if this is the case
combine_outputs:
name: Combine chunked test results
needs: [setup, test]
strategy:
matrix:
python-version: [3.7]
# This job runs on Linux
runs-on: ubuntu-latest
steps:
- uses: actions/download-artifact@v2
with:
path: artifacts
- uses: actions/setup-python@v1
with:
python-version: ${{ matrix.python-version }}
- name: Cache .cache/pip
uses: actions/cache@v2
id: cache-pip
with:
path: ~/.cache/pip
key: pip_cache_py_${{ matrix.python-version }}_gxy_${{ needs.setup.outputs.galaxy_head_sha }}
- name: Install Planemo
run: pip install planemo
- name: Install jq
run: sudo apt-get install jq
- name: Combine outputs
run: find artifacts/ -name tool_test_output.json -exec sh -c 'planemo merge_test_reports "$@" tool_test_output.json' sh {} +
- name: Create tool_test_output.html
run: planemo test_reports tool_test_output.json --test_output tool_test_output.html
- name: Copy artifacts into place
run: |
mkdir upload
mv tool_test_output.json tool_test_output.html upload/
- uses: actions/upload-artifact@v2
with:
name: 'All tool test results'
path: upload
- name: Check status of combined outputs
run: |
if jq '.["tests"][]["data"]["status"]' upload/tool_test_output.json | grep -v "success"; then
echo "Unsuccessful tests found, inspect the 'All tool test results' artifact for details."
exit 1
fi
# deploy the tools to the toolsheds (first TTS for testing)
deploy:
name: Deploy
needs: [setup, lint, flake8, lintr, combine_outputs]
strategy:
matrix:
python-version: [3.7]
runs-on: ubuntu-latest
if: github.ref == 'refs/heads/master' && github.repository_owner == 'bgruening'
steps:
- uses: actions/checkout@v2
with:
fetch-depth: 1
- uses: actions/setup-python@v1
with:
python-version: ${{ matrix.python-version }}
- uses: actions/download-artifact@v2
with:
name: Workflow artifacts
path: ../workflow_artifacts/
- name: Cache .cache/pip
uses: actions/cache@v2
id: cache-pip
with:
path: ~/.cache/pip
key: pip_cache_py_${{ matrix.python-version }}_gxy_${{ needs.setup.outputs.galaxy_head_sha }}
- name: Install Planemo
run: pip install planemo
- name: Deploy on testtoolshed
env:
SHED_KEY: ${{ secrets.TTS_API_KEY }}
run: |
while read -r DIR; do
planemo shed_update --shed_target testtoolshed --shed_key "${{ env.SHED_KEY }}" --force_repository_creation "$DIR" || exit 1;
done < ../workflow_artifacts/repository_list.txt
continue-on-error: true
- name: Deploy on toolshed
env:
SHED_KEY: ${{ secrets.TS_API_KEY }}
run: |
while read -r DIR; do
planemo shed_update --shed_target toolshed --shed_key "${{ env.SHED_KEY }}" --force_repository_creation "$DIR" || exit 1;
done < ../workflow_artifacts/repository_list.txt