Add support for PySCF

[awvwgk]

Related pyscf/dftd3#3, pyscf/pyscf#983, pyscf/pyscf#825
Closes #107

[codecov]

Codecov Report

Merging #156 (56f989b) into main (7eae7fb) will increase coverage by 1.08%.
The diff coverage is 88.23%.

@@            Coverage Diff             @@
##             main     #156      +/-   ##
==========================================
+ Coverage   59.04%   60.12%   +1.08%     
==========================================
  Files          42       44       +2     
  Lines        3013     3130     +117     
  Branches     1019     1019              
==========================================
+ Hits         1779     1882     +103     
- Misses        653      667      +14     
  Partials      581      581              

Impacted Files	Coverage Δ
python/dftd4/pyscf.py	86.04% <86.04%> (ø)
python/dftd4/test_pyscf.py	93.54% <93.54%> (ø)
python/dftd4/interface.py	96.87% <100.00%> (ø)

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[lgtm-com]

This pull request introduces 1 alert when merging b48fdf9 into 7eae7fb - view on LGTM.com

new alerts:

• 1 for Unused import