Nick Papior

**Describe the bug** See the details here: https://doi.org/10.1103/PhysRevB.98.115115 We miss a small contribution to the off-diagonal based on the position matrix. However, the position matrix+expectation should be trivially handled.

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.

DataArray.rename does not copy data

13

### What is your issue? From the documentation: https://docs.xarray.dev/en/stable/generated/xarray.DataArray.rename.html#xarray.DataArray.rename it isn't clear if the contained data is copied (new memory), or whether it is retained. It says: > Returns a...

See [here](https://github.com/python-control/Slycot/issues/241) It seems slycot is compatible with *any* numpy version. So the `numpy` version restriction shouldn't be necessary.

bumped sisl version

2

### Description This merely updates the release version of sisl in the pyodide distribution. ### Checklists - [x] Add a [CHANGELOG](https://github.com/pyodide/pyodide/blob/main/docs/project/changelog.md) entry - [x] Add / update tests - [x]...

Adding options for fragments/types

5

The fragments currently only has 3 keys: - `name` - `check` - `showcontent` However, the format of several details of the fragment is controlled by some top-level keys. - `issue_format`...

clarified docs for env-vars and config files

3

More links between sections are added. It should bring all documentation together in a more coherent manner. The Environemnt variables section has been cleaned. Now there are not 3 *random*...

**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)

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

**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...