Integrate openmm
into biotite.interface.openmm
#805
test_and_deploy.yml
on: pull_request
Build CCD and wheel for reusing it in several CI jobs
4m 45s
Generate wheels matrix
7s
Check code style
8s
Build source distribution
27s
Test interfaces to databases and applications
2m 5s
Test interface to Muscle 5
1m 1s
Matrix: Build & Test
Upload documentation to GitHub Releases and documentation website
0s
Upload package to GitHub Releases & PyPI
0s
Annotations
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 |
|