Marcel Mueller

The principal quantum numbers in the following files are incorrect for caesium and barium as they refer to the 5s/5p shell instead of the 6s/6p shell (probably they were copied...

Fix wheel workflow

5

- update container image to work with more recent GitHub actions (actions/download-artifact@v4) - update to `setup-micromamba@v1`) and avoid the deprecated `provision-with-micromamba`

`dftd4` tests failing with `meson test -C _build --print-errorlogs`

2

## Setup `macOS-14.6` and `Ubuntu-20.04`, using `gfortran-14` and `gfortran-13`, respectively. The issue was tested using this `tblite` commit: https://github.com/tblite/tblite/commit/1665c5959a588a3b2388b420baca6e9198773cbd. In all cases `meson-1.5.1` was employed as build program. ## Expected...

## Relevant part of the `python-3.12`-related error (from `ubuntu-latest` test) ``` tblite| Dependency mstore found: YES 0.3.0 (cached) tblite| Program tester.py found: YES (/opt/python/cp312-cp312/bin/python /project/subprojects/tblite/test/validation/tester.py) tblite| Build targets in project:...

## Problem After either installing `espaloma_charge` via `pip` or `conda-forge`, I receive an `ImportError` when executing the example script below: ``` from rdkit import Chem from espaloma_charge import charge molecule...