aiidaplugins / aiida-dftk Goto Github PK

Here's a spot to discuss the input file layout, starting from the general layout of a DFTK Julia script and translating it as close as possible to a JSON schema.

Planed to write 4 jupyter notebooks:

1. Setup

• Julia:
  • DFTK
  • AiidaDFTK
• Python:
  • aiida-core
  • aiida-DFTK plugin
  • computer
  • code
  • pseudo

2. First calculation

• Silicon example from DFTK
  • structure
  • code
  • pseudo
  • kpoints
  • parameters

3. First base workchain

• based on previous Si calculation

4. First common workflow (optional)

• MoS2 example
  • setup DFTK aiida-common-workflow plugin
  • protocol

Links to current codes:

1. AiidaDFTK (Julia): https://github.com/mfherbst/AiidaDFTK.jl/tree/master
2. aiida-dftk plugin (aiida): https://github.com/azadoks/aiida-dftk/tree/Aiida_plugin
3. aiida-common-workflows for DFTK: https://github.com/WuyihanVictor/aiida-common-workflows/tree/dftk_implementation

DFTK

• Geometrical optimization
• SCF
  • collinear spin (naturally supported after "magnetic moment" implementation in aiida)
• Post SCF
  • bands (currently, output eigenvalues and occupations, need kpoints and weights)
  • PDOS

AiidaDFTK (julia)

• auto save checkpoints

aiida-DFTK plugin

• more robust restart (currently, only handle scf_convergence_not_reached by simply rerunning)

DFTK aiida-common-workflow

• spin_type
• relax_type
• check for molecule
• stress threshold
• force threshold