sisl

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In ORCA 6 `_property.txt` -> `.property.txt`

2

**Describe the bug** Since ORCA 6.0, the property output file has changed name to `.property.txt`. Not only that, the format has completely changed. So ORCA-6 needs some heavy changes.

zerothi

Basis optimization CLI

7

Here is the PR with the basis optimization CLI. Probably I should add something to the documentation. @zerothi could you test if it works fine for you? You just need...

pfebrer

**Describe the feature** Some articles of interest: - https://doi.org/10.1103/PhysRevB.102.085113 - https://doi.org/10.1002/pssb.2220700213 (Streda and Smrcka)

zerothi

surface green's function in an arbitrary direction

1

Dear developers, I haven't check properly this, but from 'tile' option it seems to me that it's possible to replicate the system's periodicity in any of the three directions given...

apezol

**Describe the bug** **Code to reproduce problem** ```python DM = DM.transform(spin="nc") check(DM - DM.transpose(conjugate=True)) ```

zerothi

**Describe the issue** Since scipy 1.8 (released in May 2022), `csr_array` is the preferred sparse array constructor. We should aim towards using this version as a base. However, there are...

zerothi

**Describe the issue** Require at least 3.10 as we hit October.

zerothi

Adaptive integration

1

Hi, I have a working class for adaptive integration of an arbitrary function using a variable triangular rule in 2D (for now). How does one proceed in contributing the code?...

AleksBL

**Describe the feature** Create a function that creates an unpacking class that can be used to duplicate data for TRS properties.

zerothi

**Describe the feature** Implement a generic Z-matrix reader/parser. It could be nice to generalize this as implemented in siesta.

zerothi