fix issue with COM of a single atom. Make COM calculation depend on c… #759
stefdoerrtest_and_publish.yml
on: push
Matrix: test
Matrix: deploy_linux
Matrix: deploy_osx_win
Matrix: deploypypi
Annotations
186 warnings
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.12)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.11)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.10)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (ubuntu-latest, 3.8)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Mambaforge is now deprecated! Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/. If you require Mambaforge, you may pin your installer to one found in https://github.com/conda-forge/miniforge/releases/tag/24.7.1-0
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test (windows-2019, 3.9)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.9)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.9)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.9)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.9)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.9)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.9)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.9)
warning libmamba Could not parse mod/etag header
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test (windows-2019, 3.9)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Mambaforge is now deprecated! Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/. If you require Mambaforge, you may pin your installer to one found in https://github.com/conda-forge/miniforge/releases/tag/24.7.1-0
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test (windows-2019, 3.12)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.12)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.12)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.12)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.12)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.12)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.12)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.12)
warning libmamba Could not parse mod/etag header
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test (windows-2019, 3.12)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.12)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Mambaforge is now deprecated! Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/. If you require Mambaforge, you may pin your installer to one found in https://github.com/conda-forge/miniforge/releases/tag/24.7.1-0
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test (windows-2019, 3.11)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.11)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.11)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.11)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.11)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.11)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.11)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.11)
warning libmamba Could not parse mod/etag header
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test (windows-2019, 3.11)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.8)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Mambaforge is now deprecated! Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/. If you require Mambaforge, you may pin your installer to one found in https://github.com/conda-forge/miniforge/releases/tag/24.7.1-0
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test (windows-2019, 3.8)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.8)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.8)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.8)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.8)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.8)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.8)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.8)
warning libmamba Could not parse mod/etag header
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test (windows-2019, 3.8)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.9)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Mambaforge is now deprecated! Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/. If you require Mambaforge, you may pin your installer to one found in https://github.com/conda-forge/miniforge/releases/tag/24.7.1-0
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test (windows-2019, 3.10)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.10)
'powershell' is not recognized as an internal or external command,
operable program or batch file.
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test (windows-2019, 3.10)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.10)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.10)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.10)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.10)
WARNING conda.activate:native_path_to_unix(1034): cygpath is not available, fallback to manual path conversion
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test (windows-2019, 3.10)
warning libmamba Could not parse mod/etag header
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test (windows-2019, 3.10)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-13, 3.10)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
|
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.11)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
|
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.10)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
|
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.12)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
|
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.8)
warning libmamba Could not parse mod/etag header
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Mambaforge is now deprecated!
Future Miniforge releases will NOT build Mambaforge installers. We advise you switch to Miniforge at your earliest convenience. More details at https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/.
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test (macos-latest, 3.9)
Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'SSLError(SSLError(1, '[SSL: TLSV1_ALERT_DECODE_ERROR] tlsv1 alert decode error (_ssl.c:1000)'))': /conda-forge/osx-arm64/mamba-1.5.10-py312h14bc7db_1.conda
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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test (macos-latest, 3.9)
warning libmamba Could not parse mod/etag header
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