Repository navigation

feature/SOF-8065 Feature: SE for graphene on SiO2, doping and gap at the Dirac point - #383

Open

VsevolodX wants to merge 18 commits into

mainfrom

feature/SOF-8065

Commits on Oct 6, 2026
- SOF-8065: graphene/SiO2 metastable registry, back passivation, simulation notebook
  
  VsevolodX
  and
  claude
  committed
  8d92c93
Commits on Oct 7, 2026
- SOF-8065: structure notebook as on main plus the import fix; one-material simulation notebook
  
  VsevolodX
  and
  claude
  committed
  594e4f4
- SOF-8065: clear atom labels after load; read the Dirac pair by band index
  
  VsevolodX
  and
  claude
  committed
  12b67d2
- SOF-8065: TIME_LIMIT 04:00:00 as the sibling notebooks ship
  
  VsevolodX
  and
  claude
  committed
  6c8a0aa
- SOF-8065: substrate thickness 5 and vacuum about 20 A above graphene
  
  VsevolodX
  and
  claude
  committed
  801ccd2
- SOF-8065: review round 1 fixes in the simulation and structure notebooks
  
  VsevolodX
  and
  claude
  committed
  0b5e82b
- SOF-8065: cell reset in the structure notebook, band path and smearing in MODEL_TAG
  
  VsevolodX
  and
  claude
  committed
  c885310
- SOF-8065: re-review fixes (names, markdown, thickness comment)
  
  VsevolodX
  and
  claude
  committed
  e1e3816
- SOF-8065: 8.2 markdown wording
  
  VsevolodX
  and
  claude
  committed
  c06e072
- SOF-8065: markdown nits in 8.2 and 3.5
  
  VsevolodX
  and
  claude
  committed
  604f21a
- SOF-8065: rev 4 - metastable registry shift, relaxation default, values-only comparison
  
  VsevolodX
  and
  claude
  committed
  1c3af46
- SOF-8065: one time limit for both jobs
  
  VsevolodX
  and
  claude
  committed
  6cd5545
- SOF-8065: center the slab along z
  
  VsevolodX
  and
  claude
  committed
  d9968a8
- SOF-8065: coarser relaxation k-mesh and a fixed deep substrate
  
  VsevolodX
  and
  claude
  committed
  399dcda
- SOF-8065: relaxation in the same job through add_relaxation
  
  VsevolodX
  and
  claude
  committed
  c57844f
Commits on Oct 8, 2026
- SOF-8065: relaxation on the same k-mesh, all atoms free, RELAX False by default
  
  VsevolodX
  and
  claude
  committed
  ae1e1b7
- SOF-8065: review fixes - structure comments and heading, one relaxation branch
  
  VsevolodX
  and
  claude
  committed
  a2be5a3
- SOF-8065: keep code lines under 120 characters
  
  VsevolodX
  and
  claude
  committed
  13607b1

Navigation Menu

Repository navigation

feature/SOF-8065 Feature: SE for graphene on SiO2, doping and gap at the Dirac point - #383

feature/SOF-8065 Feature: SE for graphene on SiO2, doping and gap at the Dirac point#383
VsevolodX wants to merge 18 commits into
mainfrom
feature/SOF-8065

Commits on Oct 6, 2026

SOF-8065: graphene/SiO2 metastable registry, back passivation, simulation notebook

Commits on Oct 7, 2026

SOF-8065: structure notebook as on main plus the import fix; one-material simulation notebook

SOF-8065: clear atom labels after load; read the Dirac pair by band index

SOF-8065: TIME_LIMIT 04:00:00 as the sibling notebooks ship

SOF-8065: substrate thickness 5 and vacuum about 20 A above graphene

SOF-8065: review round 1 fixes in the simulation and structure notebooks

SOF-8065: cell reset in the structure notebook, band path and smearing in MODEL_TAG

SOF-8065: re-review fixes (names, markdown, thickness comment)

SOF-8065: 8.2 markdown wording

SOF-8065: markdown nits in 8.2 and 3.5

SOF-8065: rev 4 - metastable registry shift, relaxation default, values-only comparison

SOF-8065: one time limit for both jobs

SOF-8065: center the slab along z

SOF-8065: coarser relaxation k-mesh and a fixed deep substrate

SOF-8065: relaxation in the same job through add_relaxation

Commits on Oct 8, 2026

SOF-8065: relaxation on the same k-mesh, all atoms free, RELAX False by default

SOF-8065: review fixes - structure comments and heading, one relaxation branch

SOF-8065: keep code lines under 120 characters