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1-advanced
2-benchmark Update examples Aug 17, 2018
adc Added different set-up example file Nov 8, 2019
ao2mo Merge branch 'master' of https://github.com/pyscf/pyscf into dev Nov 30, 2019
cc Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev Dec 1, 2019
ci Import all pyscf modules in __all__.py. Implicit import pyscf modules… Apr 24, 2019
df Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev Jan 2, 2020
dft Merge branch 'master' of https://github.com/pyscf/pyscf into dev Nov 17, 2019
dftd3 Add DFT-D3 interface Dec 31, 2018
dmrg Update mdf with a strict treatment of pbc df Coulomb metric Dec 21, 2018
doci DOCI Jun 14, 2019
extras/mbd [extras/mbd] first working draft May 22, 2017
fci Update examples Nov 24, 2019
geomopt Update geometry callback example Nov 9, 2019
grad we have new doc repository, so rename the old one before delete it Oct 13, 2019
gto Merge branch 'master' of https://github.com/pyscf/pyscf into dev Nov 17, 2019
gw Missing file May 20, 2019
hci 1.4 beta release Aug 22, 2017
hessian
local_orb Add vvo/livvo example Dec 8, 2019
mcscf A few cleanups for PiOS Dec 1, 2019
misc Add call_in_background macro Aug 1, 2017
mpi Improve XC parser: if the XC description does not contain ",", the de… Apr 17, 2018
mrpt Improve MCSCF project_init_guess function Dec 13, 2017
nmr Attributes name update: hf.level_shift_factor -> hf.level_shift; hf.d… Nov 26, 2015
pbc Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev Jan 2, 2020
prop Update property __init__ Sep 29, 2018
qmmm QMMM helper functions to create MM-Mole object Dec 1, 2019
scf Update DIIS example Jan 24, 2020
sgx Add SGX tests and examples Jan 22, 2019
solvent
symm Example for lz adapted basis Apr 7, 2018
tddft Update tddft example Jan 24, 2020
tools Add example einsum Nov 24, 2019
x2c Add method picture_change for x2c class Nov 18, 2019
0-readme.py Import all pyscf modules in __all__.py. Implicit import pyscf modules… Apr 24, 2019
h2o.py Add examples for gto, scf, dft, ao2mo, mcscf modules Sep 6, 2015
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