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Integrate openmm into biotite.interface.openmm #805

Integrate openmm into biotite.interface.openmm

Integrate openmm into biotite.interface.openmm #805

Triggered via pull request February 10, 2025 09:57
Status Failure
Total duration 24m 42s
Artifacts 19

test_and_deploy.yml

on: pull_request
Build CCD and wheel for reusing it in several CI jobs
4m 45s
Build CCD and wheel for reusing it in several CI jobs
Generate wheels matrix
7s
Generate wheels matrix
Check code style
8s
Check code style
Build documentation
1m 54s
Build documentation
Build source distribution
27s
Build source distribution
Test interfaces to databases and applications
2m 5s
Test interfaces to databases and applications
Test interface to Muscle 5
1m 1s
Test interface to Muscle 5
Run benchmarks
8m 51s
Run benchmarks
Upload CCD to GitHub Releases
3s
Upload CCD to GitHub Releases
Matrix: Build & Test
Upload documentation to GitHub Releases and documentation website
0s
Upload documentation to GitHub Releases and documentation website
Upload package to GitHub Releases & PyPI
0s
Upload package to GitHub Releases & PyPI
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2 errors and 7 warnings
Build documentation
The process '/home/runner/miniconda3/condabin/mamba' failed with exit code 1
Test interfaces to databases and applications
The process '/home/runner/miniconda3/condabin/mamba' failed with exit code 1
Test interface to Muscle 5
The 'defaults' channel might have been added implicitly. If this is intentional, add 'defaults' to the 'channels' list. Otherwise, consider setting 'conda-remove-defaults' to 'true'.
Build documentation
/home/runner/miniconda3/lib/python3.12/site-packages/conda/base/context.py:201: FutureWarning: Adding 'defaults' to channel list implicitly is deprecated and will be removed in 25.3. To remove this warning, please choose a default channel explicitly with conda's regular configuration system, e.g. by adding 'defaults' to the list of channels: conda config --add channels defaults For more information see https://docs.conda.io/projects/conda/en/stable/user-guide/configuration/use-condarc.html deprecated.topic(
Build documentation
The 'defaults' channel might have been added implicitly. If this is intentional, add 'defaults' to the 'channels' list. Otherwise, consider setting 'conda-remove-defaults' to 'true'.
Build documentation
LibMambaUnsatisfiableError: Encountered problems while solving: - nothing provides _numpy_rc needed by numpy-2.1.0rc1-py310hf9f9071_0 Could not solve for environment specs The following packages are incompatible ├─ numpy >=2.0 is installable with the potential options │ ├─ numpy [1.23.5|1.24.3|...|2.2.2] would require │ │ └─ python >=3.10,<3.11.0a0 , which can be installed; │ ├─ numpy [1.23.5|1.24.3|...|2.0.2] would require │ │ └─ python >=3.9,<3.10.0a0 , which can be installed; │ ├─ numpy [1.26.0|1.26.2|...|2.2.2] would require │ │ └─ python >=3.12,<3.13.0a0 , which can be installed; │ ├─ numpy [1.23.5|1.24.0|...|2.2.2] would require │ │ ├─ python >=3.10,<3.11.0a0 , which can be installed; │ │ └─ python_abi 3.10.* *_cp310, which can be installed; │ ├─ numpy [1.23.5|1.24.0|...|2.0.2] would require │ │ ├─ python >=3.9,<3.10.0a0 , which can be installed; │ │ └─ python_abi 3.9.* *_cp39, which can be installed; │ ├─ numpy [1.26.0|1.26.2|...|2.2.2] would require │ │ └─ python_abi 3.12.* *_cp312, which can be installed; │ ├─ numpy [2.0.0|2.0.1|...|2.2.2], which can be installed; │ ├─ numpy [2.1.0|2.1.1|...|2.2.2] would require │ │ └─ python_abi 3.13.* *_cp313, which can be installed; │ ├─ numpy [2.1.0rc1|2.2.0rc1] would require │ │ └─ _numpy_rc, which does not exist (perhaps a missing channel); │ └─ numpy [2.1.2|2.1.3|2.2.0|2.2.1|2.2.2] would require │ └─ python_abi 3.13.* *_cp313t, which can be installed; ├─ openmm >=8 is installable with the potential options │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2|8.2.0] would require │ │ └─ numpy >=1.23.5,<2.0a0 with the potential options │ │ ├─ numpy [1.23.5|1.24.3|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|...|1.26.4] conflicts with any installable versions previously reported; │ │ ├─ numpy [1.23.5|1.24.3] would require │ │ │ └─ python >=3.8,<3.9.0a0 , which can be installed; │ │ ├─ numpy [1.23.5|1.24.3|...|2.0.2], which can be installed (as previously explained); │ │ ├─ numpy [1.26.0|1.26.2|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|...|1.24.4] would require │ │ │ ├─ python >=3.8,<3.9.0a0 , which can be installed; │ │ │ └─ python_abi 3.8.* *_cp38, which can be installed; │ │ ├─ numpy [1.23.5|1.24.0|1.24.1] would require │ │ │ └─ python_abi 3.8 *_pypy38_pp73, which can be installed; │ │ ├─ numpy [1.23.5|1.24.0|...|2.0.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|1.24.1] would require │ │ │ └─ python_abi 3.9 *_pypy39_pp73, which can be installed; │ │ ├─ numpy [1.24.2|1.24.3|1.24.4] would require │ │ │ └─ pypy3.8 >=7.3.11 , which can be installed; │ │ ├─ numpy [1.24.2|1.24.3|...|1.25.2] would require │ │ │ └─ pypy3.9 >=7.3.11 , which can be installed; │ │ ├─ numpy [1.26.0|1.26.2|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy 1.26.0 would require │ │ │ └─ pypy3.9 >=7.3.12 , which can be installed; │ │ ├─ numpy [1.26.2|1.26.3] would require │ │ │ └─ pypy3.9 >=7.3.13 , which can be installed; │ │ └─ numpy 1.26.4 would require │ │ └─ pypy3.9 >=7.3.15 , which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2|8.2.0] would require │ │ ├─ python >=3.10,<3.11.0a0 , which can be installed; │ │ └─ python_abi 3.10.* *_cp310, which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2] would require │ │ ├─ python >=3.8,<3.9.0a0 , which can be installed; │ │ └─ python_abi 3.8.* *_cp38, which can be installed; │ ├─ openmm 8.0.0 would require │ │ └─ pypy3.9 >=7.3.12 , which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1] would require │ │ └─ pypy3.9 >=7.3.13 , which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2|8.2.0] would require │ │ ├─ python >=3.9,<3.10.0a0 , which can be installed; │ │ └─ python_abi 3.9.* *_cp39, which can be installed; │
Test interfaces to databases and applications
/home/runner/miniconda3/lib/python3.12/site-packages/conda/base/context.py:201: FutureWarning: Adding 'defaults' to channel list implicitly is deprecated and will be removed in 25.3. To remove this warning, please choose a default channel explicitly with conda's regular configuration system, e.g. by adding 'defaults' to the list of channels: conda config --add channels defaults For more information see https://docs.conda.io/projects/conda/en/stable/user-guide/configuration/use-condarc.html deprecated.topic(
Test interfaces to databases and applications
The 'defaults' channel might have been added implicitly. If this is intentional, add 'defaults' to the 'channels' list. Otherwise, consider setting 'conda-remove-defaults' to 'true'.
Test interfaces to databases and applications
LibMambaUnsatisfiableError: Encountered problems while solving: - nothing provides _numpy_rc needed by numpy-2.1.0rc1-py310hf9f9071_0 Could not solve for environment specs The following packages are incompatible ├─ numpy >=2.0 is installable with the potential options │ ├─ numpy [1.23.5|1.24.3|...|2.2.2] would require │ │ └─ python >=3.10,<3.11.0a0 , which can be installed; │ ├─ numpy [1.23.5|1.24.3|...|2.0.2] would require │ │ └─ python >=3.9,<3.10.0a0 , which can be installed; │ ├─ numpy [1.26.0|1.26.2|...|2.2.2] would require │ │ └─ python >=3.12,<3.13.0a0 , which can be installed; │ ├─ numpy [1.23.5|1.24.0|...|2.2.2] would require │ │ ├─ python >=3.10,<3.11.0a0 , which can be installed; │ │ └─ python_abi 3.10.* *_cp310, which can be installed; │ ├─ numpy [1.23.5|1.24.0|...|2.0.2] would require │ │ ├─ python >=3.9,<3.10.0a0 , which can be installed; │ │ └─ python_abi 3.9.* *_cp39, which can be installed; │ ├─ numpy [1.26.0|1.26.2|...|2.2.2] would require │ │ └─ python_abi 3.12.* *_cp312, which can be installed; │ ├─ numpy [2.0.0|2.0.1|...|2.2.2], which can be installed; │ ├─ numpy [2.1.0|2.1.1|...|2.2.2] would require │ │ └─ python_abi 3.13.* *_cp313, which can be installed; │ ├─ numpy [2.1.0rc1|2.2.0rc1] would require │ │ └─ _numpy_rc, which does not exist (perhaps a missing channel); │ └─ numpy [2.1.2|2.1.3|2.2.0|2.2.1|2.2.2] would require │ └─ python_abi 3.13.* *_cp313t, which can be installed; ├─ openmm >=8 is installable with the potential options │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2|8.2.0] would require │ │ └─ numpy >=1.23.5,<2.0a0 with the potential options │ │ ├─ numpy [1.23.5|1.24.3|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|...|1.26.4] conflicts with any installable versions previously reported; │ │ ├─ numpy [1.23.5|1.24.3] would require │ │ │ └─ python >=3.8,<3.9.0a0 , which can be installed; │ │ ├─ numpy [1.23.5|1.24.3|...|2.0.2], which can be installed (as previously explained); │ │ ├─ numpy [1.26.0|1.26.2|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|...|1.24.4] would require │ │ │ ├─ python >=3.8,<3.9.0a0 , which can be installed; │ │ │ └─ python_abi 3.8.* *_cp38, which can be installed; │ │ ├─ numpy [1.23.5|1.24.0|1.24.1] would require │ │ │ └─ python_abi 3.8 *_pypy38_pp73, which can be installed; │ │ ├─ numpy [1.23.5|1.24.0|...|2.0.2], which can be installed (as previously explained); │ │ ├─ numpy [1.23.5|1.24.0|1.24.1] would require │ │ │ └─ python_abi 3.9 *_pypy39_pp73, which can be installed; │ │ ├─ numpy [1.24.2|1.24.3|1.24.4] would require │ │ │ └─ pypy3.8 >=7.3.11 , which can be installed; │ │ ├─ numpy [1.24.2|1.24.3|...|1.25.2] would require │ │ │ └─ pypy3.9 >=7.3.11 , which can be installed; │ │ ├─ numpy [1.26.0|1.26.2|...|2.2.2], which can be installed (as previously explained); │ │ ├─ numpy 1.26.0 would require │ │ │ └─ pypy3.9 >=7.3.12 , which can be installed; │ │ ├─ numpy [1.26.2|1.26.3] would require │ │ │ └─ pypy3.9 >=7.3.13 , which can be installed; │ │ └─ numpy 1.26.4 would require │ │ └─ pypy3.9 >=7.3.15 , which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2|8.2.0] would require │ │ ├─ python >=3.10,<3.11.0a0 , which can be installed; │ │ └─ python_abi 3.10.* *_cp310, which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2] would require │ │ ├─ python >=3.8,<3.9.0a0 , which can be installed; │ │ └─ python_abi 3.8.* *_cp38, which can be installed; │ ├─ openmm 8.0.0 would require │ │ └─ pypy3.9 >=7.3.12 , which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1] would require │ │ └─ pypy3.9 >=7.3.13 , which can be installed; │ ├─ openmm [8.0.0|8.1.0|8.1.1|8.1.2|8.2.0] would require │ │ ├─ python >=3.9,<3.10.0a0 , which can be installed; │ │ └─ python_abi 3.9.* *_cp39, which can be installed; │

Artifacts

Produced during runtime
Name Size
ccd
33.6 MB
internal-build
50 MB
release-cp310-macosx_arm64
37 MB
release-cp310-macosx_x86_64
37.2 MB
release-cp310-manylinux_x86_64
49.7 MB
release-cp310-win_amd64
36.9 MB
release-cp311-macosx_arm64
37 MB
release-cp311-macosx_x86_64
37.2 MB
release-cp311-manylinux_x86_64
50.7 MB
release-cp311-win_amd64
36.9 MB
release-cp312-macosx_arm64
36.9 MB
release-cp312-macosx_x86_64
37.2 MB
release-cp312-manylinux_x86_64
52.4 MB
release-cp312-win_amd64
36.9 MB
release-cp313-macosx_arm64
36.9 MB
release-cp313-macosx_x86_64
37.1 MB
release-cp313-manylinux_x86_64
52.2 MB
release-cp313-win_amd64
36.9 MB
release-sdist
34 MB