Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
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.be Moved a whole load of histogramming stuff to hist.F90 Nov 19, 2010
cmake upgrading to hdf5-1.8.20 Dec 7, 2017
config
docs Merge branch 'feature/cmake' into Ex_Mag Apr 28, 2016
docs_old
src Merge branch 'master' of https://bitbucket.org/neci_developers/neci Dec 8, 2017
test_suite Merge commit 'b53c82a75512e86cbc4edcc8127aae1230b6c4b9' into HEAD Aug 23, 2017
toolchains
tools added option to also test latest ifort Jul 12, 2017
unit_tests fix for compilation with intel compilers Aug 22, 2017
utils utils/exlevel_plot.sh: fixed issue with number formatting Jul 19, 2017
.gitignore Merge remote-tracking branch 'origin/master' into back-spawn Jul 11, 2017
CMakeLists.txt Revert changes made to HDF5 building. Apparently they cause more prob… Mar 2, 2017
CMakeLists.txt.old Start restructuring the cmake file Mar 22, 2016
Dockerfile changed the docker image to ubuntu:14.04 Jul 11, 2017
LICENCE
README Update README May 1, 2017
VERSION.cmake Include git information Mar 23, 2016
bitbucket-pipelines.yml small comment that i will clean up the Aug 3, 2017

README

Codebase for NECI. 
FCIQMC code developed by George Booth and Ali Alavi, 2013                                
Copyright (c) 2013, Ali Alavi 
Please see "LICENSE" file for GNU GPL v.3 license associated with this software.
                                                                             
This program is integrated in Molpro with the permission of 
George Booth and Ali Alavi            

Please feel free to contact myself (George Booth) or Ali Alavi for 
queries or help at george.booth@kcl.ac.uk and asa10@cam.ac.uk.

Contributers to the Alavi group NECI codebase, in alphebetical order;

Ali Alavi, Nick Blunt, George Booth, Deirdre Cleland, Jennifer Mohr, Catherine Overy, Simon Smart, 
James Shepherd, James Spencer, Anthony Stone, Lauretta Schwarz, Alex Thom, Robert Thomas, David Thompson.

Compilation
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For detailed compilation and run options, please see docs/neci.pdf.