Code

Add functionality to select backend#107

Code

Merged

RMeli merged 21 commits intoRMeli:developRMeli/spyrmsd:developfrom Jnelen:select_backendJnelen/spyrmsd:select_backendCopy head branch name to clipboardMar 6, 2024

+235-43

Commits

Commits on Feb 29, 2024

• Update graph.py to support set_backend function

  Show description for 34702f3
  Jnelen

  committed
  34702f3

Commits on Mar 2, 2024

• Apply private _available_backends suggestions from code review

  Show description for 42c3015
  

  Jnelen

  and

  RMeli

  authored
  42c3015

• Print warning when backend is already set + make sure we use _available_backends everywhere where possible

  Jnelen

  committed
  a79aa0d

• remove reliance on environment variables

  Jnelen

  committed
  8d906de

Commits on Mar 3, 2024

• make _validate_backend function

  Show description for 3f50f8f
  Jnelen

  committed
  3f50f8f

• Use precommit hooks

  Show description for bced3a3
  Jnelen

  committed
  bced3a3

• Update ValueError message

  Show description for 806d5cb
  

  Jnelen

  and

  RMeli

  authored
  806d5cb

• Don't return the backend when setting it

  Show description for 7dfac0e
  

  Jnelen

  and

  RMeli

  authored
  7dfac0e

• Add dummy function to make mypy happy

  Show description for 35623cb
  Jnelen

  committed
  35623cb

Commits on Mar 4, 2024

• update initializing the backend

  Show description for 4697eb1
  

  Jnelen

  and

  RMeli

  authored
  4697eb1

• Add caching support for multiple backends

  Show description for 5b44a54
  Jnelen

  committed
  5b44a54

• reset the m.G to be an empty dict instead of being None (test_graph_from_atomic_coordinates_perceptio, line 170)

  Jnelen

  committed
  227d0ab

Commits on Mar 5, 2024

• Add backend functions to base of spyrmsd

  Show description for b3dc025
  Jnelen

  committed
  b3dc025

Commits on Mar 6, 2024

• Enable isort compatibility with black in pre-commit.yml

  Show description for 293f4a0
  Jnelen

  committed
  293f4a0

• Added (conditional) test_backend test

  Jnelen

  committed
  5750ad6

• Add CI test environment with both graph-tool and networkx

  Jnelen

  committed
  af5c2a8

• Fix and cleanup CI tests

  Show description for 1045a91
  

  Jnelen

  and

  RMeli

  authored
  1045a91

• Add testing for the new graph caching with multiple backends

  Jnelen

  committed
  41a8a4c

• exclude Windows and the all backends option for CI (since Windows doesn't support graph-tool)

  Jnelen

  committed
  228c88b

• update changelog and CITATION.cff

  Jnelen

  committed
  72dc339

• update changelog

  Jnelen

  committed
  c8f20a7