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* move testing options to pytest.ini * move static configurations from setup.py to pyproject.toml * Update CI release jobs --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
* reset enuc in _build_supcell_ * add test for enuc reset --------- Co-authored-by: hongzhouye <>
* bug fix for j-build in get_jk * bug fix for k-build in get_jk --------- Co-authored-by: hongzhouye <>
* local build dftd3/dftd4 * flake8 * fixed issues apis * add compilation tool for mac * fixed bugs in unittest * fixed an issue in unit test * add fortran compiler * fortran compiler * Move dftd3 and dftd4 builder to a separated repo (pyscf-dispersion) * enable dftd3 & dftd4 for python3.12 * Adjust tests --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
…(>Cm) (pyscf#2183) * bugfix: resolve recursive initial guess when atomic charge > 96 (> Cm) and ecp activated * Adjust AGF2 tests --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
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