Provide support for JSON output in tblite flavour

[marcelmbn]

JSON output for multicharge

• add json_results subroutine (and associated service routines) from tblite with following properties
  • atomic charges
  • summed electrostatic energy
  • gradient of energy vs. cartesian coordinates
• add boolean for JSON output
• add validation tests to multicharge

[awvwgk]

There is a CI failure, can you have a look whether this is related to this change?

[marcelmbn]

There is a CI failure, can you have a look whether this is related to this change?

Apparently, the intel oneAPI cannot be set up correctly (from CI / build (ubuntu-latest, meson, debug, intel, 2021) (pull_request):

:: initializing oneAPI environment ...
   aeb9d2f7-4873-4062-b64d-c0777c6bb885.sh: BASH_VERSION = 5.1.16(1)-release
   args: Using "$@" for setvars.sh arguments: 
:: compiler -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: oneAPI environment initialized ::
 
/home/runner/work/_temp/aeb9d2f7-[48](https://github.com/grimme-lab/multicharge/actions/runs/10165719713/job/28147107002?pr=29#step:12:49)73-4062-b64d-c0777c6bb885.sh: line 2: /opt/intel/oneapi/compiler/2024.0/env/vars.sh: No such file or directory
Error: Process completed with exit code 1.
##[debug]Finishing: Setup Intel oneAPI environment

For macos-latest (also not related to the PR):

Run actions/setup-python@v1
Error: Version 3.8 with arch x64 not found
Available versions:

[awvwgk]

Can you open an issue? This needs to be fixed before any other patch can be merged.

[marcelmbn]

CI fix has been merged.

[marvinfriede]

What about a simple test?

[marcelmbn]

What about a simple test?

Done.

[awvwgk]

The new argument should be documented in https://github.com/grimme-lab/multicharge/blob/main/man/multicharge.1.adoc as well.