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final polish after rebase
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tfrederiksen committed Nov 8, 2023
1 parent 77dae38 commit e3482c5
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9 changes: 7 additions & 2 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
Expand Up @@ -8,13 +8,18 @@ we hit release version 1.0.0.

## [0.14.4] - YYYY-MM-DD

### Added
- Creation of chiral GNRs (`kind=chiral` in `sisl.geom.nanoribbon`/`sisl.geom.graphene_nanoribbon` as well as `sisl.geom.cgnr`)
- Creation of [n]-triangulenes (`sisl.geom.triangulene`)


### Changed
- `vacuum` is now an optional parameter for all ribbon structures


## [0.14.3] - 2023-11-07

### Added
- Creation of chiral GNRs (`kind=chiral` in `sisl.geom.nanoribbon`/`sisl.geom.graphene_nanoribbon` as well as `sisl.geom.cgnr`)
- Creation of [n]-triangulenes (`sisl.geom.triangulene`)
- Creation of honeycomb flakes (`sisl.geom.honeycomb_flake`,
`sisl.geom.graphene_flake`). #636
- added `Geometry.as_supercell` to create the supercell structure,
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9 changes: 7 additions & 2 deletions src/sisl/geom/nanoribbon.py
Original file line number Diff line number Diff line change
Expand Up @@ -423,7 +423,11 @@ def _offset_from_center(self, align, prev):

def build_section(self, prev):
new_section = nanoribbon(
bond=self.bond, atoms=self.atoms, width=self.W, kind=self.kind, vacuum=self.vacuum,
bond=self.bond,
atoms=self.atoms,
width=self.W,
kind=self.kind,
vacuum=self.vacuum,
)

align, offset = self._align_offset(prev, new_section)
Expand Down Expand Up @@ -520,7 +524,8 @@ def add_section(self, geom, new_section):
new_section = new_section.move(move)
if new_max > geom.cell[1, 1]:
geom = geom.add_vacuum(
new_max - geom.cell[self.trans_ax, self.trans_ax] + self.vacuum, self.trans_ax
new_max - geom.cell[self.trans_ax, self.trans_ax] + self.vacuum,
self.trans_ax,
)

self.xyz = new_section.xyz
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