GitHub - ValeevGroup/libint2-python: Libint: high-performance library for computing Gaussian integrals in quantum mechanics

Libint - a library for the evaluation of molecular integrals of many-body operators over Gaussian functions

master status:
project page: http://libint.valeyev.net/
e-mail - libint@valeyev.net

See the wiki for the installation and usage instructions.

Name	Name	Last commit message	Last commit date
Latest commit asadchev Export python bindings Apr 19, 2022 557efa6 · Apr 19, 2022 History 1,780 Commits
.idea	.idea	amended the rest of reference data for hf and hf++ tests due to switc…	Jan 30, 2020
bin	bin	[travis] added missing Threads::Threads for the hf++ example out-of-t…	Apr 2, 2020
doc	doc	{set_}scale -> prescale{d}_by	Aug 9, 2019
export	export	Export python bindings	Apr 19, 2022
external	external	updated bundled boost/preprocessor to work with `947847e` and subsequen…	Mar 28, 2017
include	include	Prepare include/libint2 for Python bindings	Jun 28, 2020
lib	lib	added Molpro-sourced (via Psi4) (aug-)cc-pVXZ-JKFIT bases	Jul 11, 2019
python	python	Export python bindings	Apr 19, 2022
src	src	attempt to reduce the compilation noise in the generated code by wrap…	Apr 2, 2020
tests	tests	amended the rest of reference data for hf and hf++ tests due to switc…	Jan 30, 2020
.gitmodules	.gitmodules	adding wiki as a submodule, attempt # 2 (HT https://stackoverflow.com…	Aug 18, 2019
.project	.project	added .gitignore and AI logo variant	May 21, 2014
.travis.yml	.travis.yml	[docker] upgrade to bionic, retired gcc-5, added gcc-9 and clang-8	Apr 1, 2020
CHANGES	CHANGES	fixed molden pbc exporter to not float except for 1- and 2-d crystals	May 6, 2020
CITATION	CITATION	bump to 2.7.0-beta.5	Mar 31, 2020
COPYING	COPYING	(in progress) update license to GPL3/LGPL3 … updated LICENSE files, r…	May 1, 2017
COPYING.LESSER	COPYING.LESSER	(in progress) update license to GPL3/LGPL3 … updated LICENSE files, r…	May 1, 2017
INSTALL	INSTALL	Export python bindings	Apr 19, 2022
LICENSE	LICENSE	happy 2020!	Jan 1, 2020
Makefile	Makefile	added FindLibint2.cmake	May 7, 2019
README.md	README.md	happy 2020!	Jan 1, 2020
autogen.sh	autogen.sh	minor update of autogen.sh	Mar 8, 2017
configure	configure	Update version in configure to beta.5	Jun 28, 2020
configure.ac	configure.ac	bump to 2.7.0-beta.5	Mar 31, 2020
libint2.pc.in	libint2.pc.in	bumped to 2.6.0-beta.1	May 7, 2019

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