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Merge branch 'main' into test-nocover-molecular-data-13735689036354339225
2 parents b84bae1 + 4a8eaed commit b799be5

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‎.github/workflows/scorecard-scanner.yaml‎

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# See the License for the specific language governing permissions and
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# limitations under the License.
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# yamllint disable rule:line-length
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name: Scorecard analysis
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run-name: Run Scorecard scanner for security best practices
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persist-credentials: false
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- name: Run Scorecard analysis
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# yamllint disable rule:line-length
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uses: ossf/scorecard-action@4eaacf0543bb3f2c246792bd56e8cdeffafb205a # v2.4.3
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with:
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# Save the results
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results_file: scorecard-results.sarif
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results_format: sarif
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# See https://github.com/ossf/scorecard-action#publishing-results.
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publish_results: true
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# Only publish results for non-fork PRs or scheduled runs.
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publish_results: >-
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${{github.event_name != 'pull_request'
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|| github.event.pull_request.head.repo.fork == false}}
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- name: Upload results to code-scanning dashboard
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# yamllint disable rule:line-length
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# Skip upload for fork PRs to avoid "Analysis configuration not found" / 404 errors.
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if: github.event_name != 'pull_request' || github.event.pull_request.head.repo.fork == false
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uses: github/codeql-action/upload-sarif@c10b8064de6f491fea524254123dbe5e09572f13 # v4.35.1
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with:
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sarif_file: scorecard-results.sarif
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- if: github.event.inputs.debug == true || runner.debug == true
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name: Upload results as artifacts to the workflow Summary page
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# yamllint disable rule:line-length
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uses: actions/upload-artifact@bbbca2ddaa5d8feaa63e36b76fdaad77386f024f # v7.0.0
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with:
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name: Scorecard SARIF file

‎CONTRIBUTING.md‎

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‎dev_tools/requirements/deps/runtime.txt‎

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networkx
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numpy>=1.26
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pubchempy
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requests~=2.32.2
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requests~=2.33.1
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scipy~=1.15
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‎dev_tools/requirements/envs/dev.env.txt‎

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@@ -23,7 +23,7 @@ build==1.4.2
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# via pip-tools
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certifi==2026.2.25
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# via requests
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charset-normalizer==3.4.6
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charset-normalizer==3.4.7
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# via requests
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cirq-core==1.5.0
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# via -r deps/runtime.txt
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# jaxlib
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mpmath==1.3.0
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# via sympy
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mypy==1.19.1
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mypy==1.20.0
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# via -r deps/mypy.txt
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mypy-extensions==1.1.0
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# via
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# via
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# black
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# mypy
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pillow==12.1.1
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pillow==12.2.0
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# via matplotlib
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pip-tools==7.5.3
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# via -r deps/pip-tools.txt
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# pytest-cov
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pubchempy==1.0.5
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# via -r deps/runtime.txt
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pygments==2.19.2
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pygments==2.20.0
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# via pytest
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pylint==3.3.9
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# via -r deps/pylint.txt
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# via
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# jsonschema
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# jsonschema-specifications
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requests==2.32.5
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requests==2.33.1
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# via -r deps/runtime.txt
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rpds-py==0.30.0
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# via
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# via
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# jupyter-core
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# nbformat
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types-networkx==3.6.1.20260321
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types-networkx==3.6.1.20260402
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# via -r deps/mypy.txt
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types-pytz==2026.1.1.20260304
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types-pytz==2026.1.1.20260402
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# via pandas-stubs
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types-requests==2.32.4.20260324
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types-requests==2.33.0.20260402
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# via -r deps/mypy.txt
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types-setuptools==82.0.0.20260210
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types-setuptools==82.0.0.20260402
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# via -r deps/mypy.txt
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typing-extensions==4.15.0
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# via

‎dev_tools/requirements/envs/format.env.txt‎

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# via
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# -c envs/dev.env.txt
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# requests
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charset-normalizer==3.4.6
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charset-normalizer==3.4.7
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# via
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# -c envs/dev.env.txt
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# requests
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# via
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# -c envs/dev.env.txt
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# black
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pillow==12.1.1
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pillow==12.2.0
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# via
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# -c envs/dev.env.txt
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# matplotlib
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# via
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# -c envs/dev.env.txt
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# pandas
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requests==2.32.5
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requests==2.33.1
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# via
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# -c envs/dev.env.txt
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# -r deps/runtime.txt

‎dev_tools/requirements/envs/mypy.env.txt‎

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# via
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# -c envs/dev.env.txt
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# requests
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charset-normalizer==3.4.6
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charset-normalizer==3.4.7
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# via
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# -c envs/dev.env.txt
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# requests
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# via
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# -c envs/dev.env.txt
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# sympy
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mypy==1.19.1
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mypy==1.20.0
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# via
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# -c envs/dev.env.txt
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# -r deps/mypy.txt
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# via
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# -c envs/dev.env.txt
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# mypy
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pillow==12.1.1
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pillow==12.2.0
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# via
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# -c envs/dev.env.txt
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# matplotlib
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# via
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# -c envs/dev.env.txt
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# pandas
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requests==2.32.5
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requests==2.33.1
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# via
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# -c envs/dev.env.txt
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# -r deps/runtime.txt
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# via
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# -c envs/dev.env.txt
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# cirq-core
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types-networkx==3.6.1.20260321
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types-networkx==3.6.1.20260402
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# via
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# -c envs/dev.env.txt
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# -r deps/mypy.txt
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types-pytz==2026.1.1.20260304
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types-pytz==2026.1.1.20260402
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# via
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# -c envs/dev.env.txt
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# pandas-stubs
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types-requests==2.32.4.20260324
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types-requests==2.33.0.20260402
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# via
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# -c envs/dev.env.txt
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# -r deps/mypy.txt
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types-setuptools==82.0.0.20260210
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types-setuptools==82.0.0.20260402
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# via
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# -c envs/dev.env.txt
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# -r deps/mypy.txt

‎dev_tools/requirements/envs/pylint.env.txt‎

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# via
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# -c envs/dev.env.txt
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# requests
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charset-normalizer==3.4.6
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charset-normalizer==3.4.7
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# via
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# -c envs/dev.env.txt
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# requests
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# via
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# -c envs/dev.env.txt
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# cirq-core
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pillow==12.1.1
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pillow==12.2.0
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# via
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# -c envs/dev.env.txt
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# matplotlib
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# via
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# -c envs/dev.env.txt
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# -r deps/runtime.txt
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pygments==2.19.2
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pygments==2.20.0
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# via
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# -c envs/dev.env.txt
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# pytest
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# -c envs/dev.env.txt
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# jsonschema
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# jsonschema-specifications
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requests==2.32.5
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requests==2.33.1
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# -c envs/dev.env.txt
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‎dev_tools/requirements/envs/pytest-extra.env.txt‎

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# via
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# -c envs/dev.env.txt
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# requests
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charset-normalizer==3.4.6
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charset-normalizer==3.4.7
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# via
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# -c envs/dev.env.txt
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# requests
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# via
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# -c envs/dev.env.txt
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# cirq-core
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pillow==12.1.1
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pillow==12.2.0
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# via
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# -c envs/dev.env.txt
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# matplotlib
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# via
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# -c envs/dev.env.txt
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# -r deps/runtime.txt
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pygments==2.19.2
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pygments==2.20.0
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# via
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# -c envs/dev.env.txt
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# pytest
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# -c envs/dev.env.txt
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# jsonschema
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# jsonschema-specifications
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requests==2.32.5
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requests==2.33.1
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‎dev_tools/requirements/envs/pytest.env.txt‎

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# requests
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charset-normalizer==3.4.7
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# via
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# -c envs/dev.env.txt
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# requests
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# via
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# -c envs/dev.env.txt
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# cirq-core
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pillow==12.2.0
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# via
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# -c envs/dev.env.txt
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# matplotlib
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# via
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# -r deps/runtime.txt
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pygments==2.19.2
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pygments==2.20.0
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# -c envs/dev.env.txt
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# pytest
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# -c envs/dev.env.txt
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# jsonschema
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requests==2.33.1
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# via
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# -c envs/dev.env.txt
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# -r deps/runtime.txt

‎dev_tools/requirements/max_compat/dev.env.txt‎

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certifi==2026.2.25
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# via requests
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charset-normalizer==3.4.6
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charset-normalizer==3.4.7
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# via requests
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cirq-core==1.4.1
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# via
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# pytest
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pandas==2.3.3
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# via cirq-core
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pillow==12.1.1
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pillow==12.2.0
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# via matplotlib
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platformdirs==4.9.4
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# via jupyter-core
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# pytest-cov
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pubchempy==1.0.5
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# via -r deps/runtime.txt
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pygments==2.19.2
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pygments==2.20.0
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# via pytest
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pyparsing==3.3.2
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# via
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# jsonschema
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requests==2.32.5
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requests==2.33.1
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# via -r deps/runtime.txt
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rpds-py==0.30.0
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# via

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