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Expand list of solvent compounds #1058

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Expand list of solvent compounds

Expand list of solvent compounds #1058

Re-run triggered October 10, 2025 09:31
@padix-keypadix-key
#832
padix-key:solvent-filter
Status Success
Total duration 8m 1s
Artifacts 16

test_and_deploy.yml

on: pull_request
Build CCD and wheel for reusing it in several CI jobs
4m 49s
Build CCD and wheel for reusing it in several CI jobs
Check code style
20s
Check code style
Generate wheels matrix
14s
Generate wheels matrix
Build source distribution
33s
Build source distribution
Test interfaces to databases and applications
7m 35s
Test interfaces to databases and applications
Test interface to Muscle 5
1m 0s
Test interface to Muscle 5
Build documentation
5m 4s
Build documentation
Run benchmarks
11m 33s
Run benchmarks
Upload CCD to GitHub Releases
8s
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
9s
Upload package to GitHub Releases & PyPI
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6 warnings
Test interfaces to databases and applications
warning libmamba You are using 'pip' as an additional package manager. Be aware that packages installed with 'pip' are managed independently from 'conda-forge' channel.
Test interfaces to databases and applications
warning libmamba [dssp-4.5.6-py312h36e4239_2] The following files were already present in the environment: - share/libcifpp/mmcif_ddl.dic - share/libcifpp/mmcif_ma.dic - share/libcifpp/mmcif_pdbx.dic
Test interfaces to databases and applications
warning libmamba [ossuuid-1.6.2-h5888daf_1001] The following files were already present in the environment: - lib/libuuid.a - lib/libuuid.so - lib/pkgconfig/uuid.pc
Test interfaces to databases and applications
warning libmamba 'repo.anaconda.com', a commercial channel hosted by Anaconda.com, is used. warning libmamba Please make sure you understand Anaconda Terms of Services. warning libmamba See: https://legal.anaconda.com/policies/en/
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
/home/runner/miniconda3/lib/python3.12/site-packages/conda/base/context.py:198: FutureWarning: Adding 'defaults' to channel list implicitly is deprecated and will be removed in 25.9. 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(