Code

Sublattice rework#179

Code

Merged

lbluque merged 11 commits intoCederGroupHub:masterCederGroupHub/smol:masterfrom qchempku2017:sublattice-reworkCopy head branch name to clipboardMar 30, 2022

+629-341

Commits

Commits on Mar 22, 2022

• Updated with remote master.

  qchempku2017

  committed
  ba54201

  Copy full SHA for ba54201

Commits on Mar 23, 2022

• Reworked sub-lattices, removed InactiveSublattice and dependencies; allow variable encoding; changed other modules accordingly; updated tests but not run yet.

  qchempku2017

  committed
  add3b3d

  Copy full SHA for add3b3d

Commits on Mar 26, 2022

• test_sublattice passed.

  qchempku2017

  committed
  cbc7a52

  Copy full SHA for cbc7a52

Commits on Mar 29, 2022

• All tests updated and passed for new sub-lattice; added a small tolerance in test_tools/test_energies_above_hull to avoid occasional numerical fails.

  qchempku2017

  committed
  feeff15

  Copy full SHA for feeff15

• Checked pydocstyle, pycodestyle and flake8 before merge.

  qchempku2017

  committed
  6047f3a

  Copy full SHA for 6047f3a

• Merge branch 'master' of https://github.com/CederGroupHub/smol into sublattice-rework

  Show description for 83b1b18
  lbluque

  committed
  83b1b18

  Copy full SHA for 83b1b18

Commits on Mar 30, 2022

• update merge fixes

  lbluque

  committed
  6925fc5

  Copy full SHA for 6925fc5

• Merge branch 'sublattice-rework' of https://github.com/qchempku2017/smol into sublattice-rework

  lbluque

  committed
  a4ee122

  Copy full SHA for a4ee122

• Added support to provide species in Sublattice.split_by_species, as requested in PR#179 comment. Updated docs and tests accordingly.

  qchempku2017

  committed
  5c49e8e

  Copy full SHA for 5c49e8e

• More reliable vacancy index look-up in Sublattice.split_by_species method.

  qchempku2017

  committed
  5f7cc5d

  Copy full SHA for 5f7cc5d

• lint

  lbluque

  committed
  a92c32c

  Copy full SHA for a92c32c