Thomas Frederiksen

sgeom: read relaxed geometry from fdf

7

**Describe the feature** I am wondering if there could be a way to enable `sisl.io.siesta.fdfSileSiesta.read_geometry(output=True)` in the `sgeom` command line script? This could be useful when converting a siesta relaxed...

Atoms without orbitals?

19

I am trying to build a geometry for which I would like to have zero orbitals associated to certain atoms. Can it be done? As far as I can see,...

Bond completion (or saturation)

12

The proposal of a `nanoribbon` geometry (#201) with edge-saturated atoms opened the idea to have more generally a method to complete bonds in geometries by adding extra atoms. This branch...

The `pyTBT` and `Inelastica` scripts can currently only sample `k`-points over the `A1` and `A2` lattice vectors.

Implement raise errors instead of sys.exit

2

Many places we use `sys.exit(...)` or simply `kuk` (the lazy, Swedish version) to abort execution. Nick suggests that it is clearer to `raise` errors since Python scripts can then continue...

I found that the `Bandstructures` script fails to compute the electronic bands if the system is actually a repetition of some smaller unit cell. For instance, ``` cd inelastica/TestCalculations/C-chains/A1/ELEC Bandstructures...

Currently `Inelastica` expects the atoms to be ordered in the following blocks: ``` [buffer-left] (optional) [electrode-left] [device] [electrode-right] [buffer-right] (optional) ``` but such constraints are no longer present in `transiesta`....

Inspired by [`sisl`](https://github.com/zerothi/sisl) it would be nice to develop a test suite based on `pytest`, e.g., something the user can run after installation as ``` pytest --pyargs Inelastica ```

These scripts are not yet implemented with argparse: * bands2xmgr * grid2grid * Vasp2Siesta * WriteWavefunctions

Restructuring of code elements

10

I propose to reorganize the code into a structure like this * docs * Inelastica/scripts * Inelastica/IO * Inelastica/core * Inelastica/utils * Inelastica/F90 * examples * tests