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Add functionality to select backend #107

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merged 21 commits into from
Mar 6, 2024
Merged

Add functionality to select backend #107

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34702f3
Update graph.py to support set_backend function
Jnelen Feb 29, 2024
42c3015
Apply private _available_backends suggestions from code review
Jnelen Mar 2, 2024
a79aa0d
Print warning when backend is already set + make sure we use _availab…
Jnelen Mar 2, 2024
8d906de
remove reliance on environment variables
Jnelen Mar 2, 2024
3f50f8f
make _validate_backend function
Jnelen Mar 3, 2024
bced3a3
Use precommit hooks
Jnelen Mar 3, 2024
806d5cb
Update ValueError message
Jnelen Mar 3, 2024
7dfac0e
Don't return the backend when setting it
Jnelen Mar 3, 2024
35623cb
Add dummy function to make mypy happy
Jnelen Mar 3, 2024
4697eb1
update initializing the backend
Jnelen Mar 4, 2024
5b44a54
Add caching support for multiple backends
Jnelen Mar 4, 2024
227d0ab
reset the m.G to be an empty dict instead of being None (test_graph_f…
Jnelen Mar 4, 2024
b3dc025
Add backend functions to base of spyrmsd
Jnelen Mar 5, 2024
293f4a0
Enable isort compatibility with black in pre-commit.yml
Jnelen Mar 6, 2024
5750ad6
Added (conditional) test_backend test
Jnelen Mar 6, 2024
af5c2a8
Add CI test environment with both graph-tool and networkx
Jnelen Mar 6, 2024
1045a91
Fix and cleanup CI tests
Jnelen Mar 6, 2024
41a8a4c
Add testing for the new graph caching with multiple backends
Jnelen Mar 6, 2024
228c88b
exclude Windows and the all backends option for CI (since Windows doe…
Jnelen Mar 6, 2024
72dc339
update changelog and CITATION.cff
Jnelen Mar 6, 2024
c8f20a7
update changelog
Jnelen Mar 6, 2024
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6 changes: 5 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -6,7 +6,11 @@
## Version X.Y.Z

Date: XX/YY/ZZZZ
Contributors: @RMeli, @takluyver
Contributors: @RMeli, @takluyver, @Jnelen

### Added

* Functionality to manually select the backend [PR #107 | @Jnelen, @RMeli]
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### Fixed

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3 changes: 3 additions & 0 deletions CITATION.cff
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Expand Up @@ -4,6 +4,9 @@ authors:
- family-names: "Meli"
given-names: "Rocco"
orcid: "https://orcid.org/0000-0002-2845-3410"
- family-names: "Nelen"
given-names: "Jochem"
orcid: "https://orcid.org/0000-0002-9970-4950"
title: "spyrmsd"
version: 0.6.0
doi: 10.5281/zenodo.3631876
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