Code

Multiple adsorbate placement#39

Code

Draft

lancekavalsky wants to merge 29 commits intodevelopaced-differentiate/auto_cat:developfrom high_coverage_adsaced-differentiate/auto_cat:high_coverage_adsCopy head branch name to clipboard

+1,578-5

Commits

Commits on Sep 20, 2022

• add fn to conv ads sites to possible ads site list

  lancekavalsky

  committed
  556055b

  Copy full SHA for 556055b

• add test for gen possible ads site list

  lancekavalsky

  committed
  5858465

  Copy full SHA for 5858465

Commits on Sep 21, 2022

• adds fn for ads site list enum given cov

  lancekavalsky

  committed
  1cf259a

  Copy full SHA for 1cf259a

• test for ads site list enum

  lancekavalsky

  committed
  ec88dcd

  Copy full SHA for ec88dcd

Commits on Sep 22, 2022

• add place multi ads fn and prune same sites

  lancekavalsky

  committed
  347ae55

  Copy full SHA for 347ae55

• tests for placing multi ads

  lancekavalsky

  committed
  9c1936a

  Copy full SHA for 9c1936a

• rm unused import

  lancekavalsky

  committed
  47a8875

  Copy full SHA for 47a8875

Commits on Sep 26, 2022

• allow for inf coverages for var num of ads

  lancekavalsky

  committed
  a6dc581

  Copy full SHA for a6dc581

• fix docstring typos

  lancekavalsky

  committed
  deea825

  Copy full SHA for deea825

• add gen fn for high coverage adsorption

  lancekavalsky

  committed
  1c1b091

  Copy full SHA for 1c1b091

• start adding tests for high cov gen fn

  lancekavalsky

  committed
  332da0c

  Copy full SHA for 332da0c

Commits on Sep 27, 2022

• uniformize pytest imports

  lancekavalsky

  committed
  b62f4ec

  Copy full SHA for b62f4ec

Commits on Oct 2, 2022

• rm invalid check for gen high cov sites

  lancekavalsky

  committed
  cc89969

  Copy full SHA for cc89969

• more gen high cov tests

  lancekavalsky

  committed
  911fe7d

  Copy full SHA for 911fe7d

• anchor atom idx must be int not float

  lancekavalsky

  committed
  ccadee2

  Copy full SHA for ccadee2

• more place multi ads tests

  lancekavalsky

  committed
  a05ba06

  Copy full SHA for a05ba06

• fix place multi ads fmt test

  lancekavalsky

  committed
  1b98245

  Copy full SHA for 1b98245

Commits on Oct 3, 2022

• fix typos in place multi ads docstring

  lancekavalsky

  committed
  3869794

  Copy full SHA for 3869794

• fix type hints of new functions

  lancekavalsky

  committed
  e6a17ef

  Copy full SHA for e6a17ef

• fix docstrings

  lancekavalsky

  committed
  c1e6c1c

  Copy full SHA for c1e6c1c

Commits on Oct 5, 2022

• start writing multi ads docs

  lancekavalsky

  committed
  c9875e2

  Copy full SHA for c9875e2

Commits on Oct 31, 2022

• fix example typo

  lancekavalsky

  committed
  f48341e

  Copy full SHA for f48341e

• bugfix: allow ads sites as list for gen high cov

  lancekavalsky

  committed
  9b60ebe

  Copy full SHA for 9b60ebe

• add test for ads sites as list gen high cov

  lancekavalsky

  committed
  1c64776

  Copy full SHA for 1c64776

• add check for matching ads cov and ads

  lancekavalsky

  committed
  40779ed

  Copy full SHA for 40779ed

• add test for checking ads cov and ads match

  lancekavalsky

  committed
  3823fe7

  Copy full SHA for 3823fe7

• fix another example typo

  lancekavalsky

  committed
  d13235e

  Copy full SHA for d13235e

• add desc for specifying ads sites in gen high cov

  lancekavalsky

  committed
  d9dddd4

  Copy full SHA for d9dddd4

Commits on Nov 19, 2022

• fix: writing gen high cov structs to disk

  lancekavalsky

  committed
  d15bc1c

  Copy full SHA for d15bc1c