PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity
Open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected CI methods and multi-reference PT2. https://quantumpackage.github.io/qp2/
310 Commits 30 Branches 18 Tags 61 MiB
Fortran 89.6%
OCaml 4.4%
Python 2.9%
C 1.6%
Shell 0.9%
Other 0.5%
c568f0b943
Go to file
Emmanuel Giner LCT c568f0b943 Merge branch 'master' into dev-lct
2019-06-08 16:40:13 +02:00
bin Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
config AVX work with AMD 2019-05-28 15:39:11 +02:00
data Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP 2019-06-08 15:52:33 +02:00
docs Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
etc Fixed local.rc 2019-05-15 16:02:41 +02:00
external Added error messages in davidson slave 2019-01-25 17:02:44 +01:00
include Initial commit 2019-01-25 11:39:31 +01:00
lib Added missing gitignore files 2019-01-25 16:40:01 +01:00
man Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
ocaml Moved print_e_components 2019-06-05 16:17:53 +02:00
plugins Develop (#15) 2019-03-07 16:29:06 +01:00
scripts Removed install and uninstall from create_executables_list.sh 2019-05-28 15:39:09 +02:00
share Added missing gitignore files 2019-01-25 16:40:01 +01:00
src Merge branch 'dev-lcpq' into dev-lct 2019-06-08 16:39:38 +02:00
tests Initial commit 2019-01-25 11:39:31 +01:00
.gitattributes Initial commit 2019-01-25 11:39:31 +01:00
.gitignore Initial commit 2019-01-25 11:39:31 +01:00
.travis.yml Added external directory 2019-01-25 16:39:19 +01:00
CITATION.cff Updated citation.ccf 2019-06-08 15:44:18 +02:00
configure Updated configure 2019-06-05 17:48:19 +02:00
GITHUB.md Develop (#15) 2019-03-07 16:29:06 +01:00
INSTALL.rst Bubblewrap and libcap install scripts 2019-06-05 17:28:15 +02:00
LICENSE Initial commit 2019-01-25 11:39:31 +01:00
Makefile Initial commit 2019-01-25 11:39:31 +01:00
quantum_package.rc Initial commit 2019-01-25 11:39:31 +01:00
README.md Updated citation.ccf 2019-06-08 15:44:18 +02:00
REPLACE Develop (#15) 2019-03-07 16:29:06 +01:00
TODO added swap_mos.irp.f 2019-03-11 12:22:44 +01:00

README.md

Quantum Package 2.0

Quantum package 2.0: an open-source determinant-driven suite of programs
Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama
J. Chem. Theory Comput. (2019)
https://arxiv.org/abs/1902.08154

Getting started

Build status

  • Master master build status
  • Development dev build status
  • Documentation Documentation Status

Credits