Files

gpu4pyscf

May 9, 2025

85e3c5e · May 9, 2025

This branch is 1 commit behind pyscf/gpu4pyscf:master.

Name	Name	Last commit message	Last commit date
parent directory ..
cc	cc	Change license to Apache2 (pyscf#277 )	Dec 19, 2024
df	df	Multigrid for PBC-UKS (pyscf#392 )	May 6, 2025
dft	dft	Remove constant memory in GDFT (pyscf#398 )	May 3, 2025
drivers	drivers	Add ASE interface (pyscf#361 )	Mar 27, 2025
fci	fci	Change license to Apache2 (pyscf#277 )	Dec 19, 2024
grad	grad	Add excited states optimization using TDDFT (pyscf#393 )	May 8, 2025
gto	gto	Optimize PBC density fitting at gamma point (pyscf#380 )	Apr 23, 2025
hessian	hessian	Reduce memory footprint for vv10 hessian (pyscf#400 )	May 9, 2025
lib	lib	Reduce memory footprint for vv10 hessian (pyscf#400 )	May 9, 2025
mp	mp	map and reduce functions for multi-gpu runtime (pyscf#307 )	Feb 5, 2025
pbc	pbc	Multigrid for PBC-UKS (pyscf#392 )	May 6, 2025
pop	pop	Bugfix: atomic number in esp.py (pyscf#314 )	Jan 22, 2025
properties	properties	vv10 polarizability (pyscf#396 )	May 6, 2025
qmmm	qmmm	Improve the efficiency of ECP gradient (pyscf#381 )	Apr 21, 2025
scf	scf	TDDFT vv10 updates and various fixes (pyscf#402 )	May 9, 2025
solvent	solvent	TDDFT vv10 updates and various fixes (pyscf#402 )	May 9, 2025
tdscf	tdscf	TDDFT vv10 updates and various fixes (pyscf#402 )	May 9, 2025
tests	tests	add examples and benchmark for properties (pyscf#385 )	Apr 25, 2025
tools	tools	Add ASE interface (pyscf#361 )	Mar 27, 2025
__config__.py	__config__.py	Improve the efficiency of ECP gradient (pyscf#381 )	Apr 21, 2025
__init__.py	__init__.py	1.4.0 release (pyscf#365 )	Apr 8, 2025