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Add explicit_hydrogen parameter #784

Add explicit_hydrogen parameter

Add explicit_hydrogen parameter #784

Triggered via pull request February 2, 2025 10:25
Status Failure
Total duration 21m 0s
Artifacts 20

test_and_deploy.yml

on: pull_request
Build CCD and wheel for reusing it in several CI jobs
4m 37s
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
4m 22s
Build documentation
Build source distribution
27s
Build source distribution
Test interfaces to databases and applications
3m 55s
Test interfaces to databases and applications
Test interface to Muscle 5
1m 1s
Test interface to Muscle 5
Run benchmarks
8m 46s
Run benchmarks
Upload CCD to GitHub Releases
2s
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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Annotations

1 error and 5 warnings
Test interfaces to databases and applications
Process completed 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'.
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'.
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'.

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