molpro's repositories
ppidd
M. Wang, A. J. May, and P. J. Knowles, “Improved version of parallel programming interface for distributed data with multiple helper servers,” Comp. Phys. Commun., vol. 182, no. 7, pp. 1502–1506, Jul. 2011. doi:10.1016/j.cpc.2011.03.020 http://dx.doi.org/10.1016/j.cpc.2011.03.020
utilities
Utilities library
profiler
Simple class to collect and display code execution time statistics
mctc-lib
Modular computation tool chain library
multicharge
Electronegativity equilibration model for atomic partial charges
dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
dependency-manager
CMake module for managing dependencies
METIS
METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering
GKlib
A library of various helper routines and frameworks used by many of the lab's software
libgrpp
A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions
molpro-plugin
Host and guest code for Molpro plugin framework.
fcidump
This is a C++ class, together with non-object-oriented C and Fortran 90 bindings, that implement access to an FCIDUMP file as produced by the Full CI code (Computer Physics Communications Volume 54, Issue 1, April 1989, Pages 75–83, <a href="http://dx.doi.org/10.1016/0010-4655(89)90033-7"> doi:10.1016/0010-4655(89)90033-7</a>; <a href="http://bitbucket.org:pjknowles/fci"> http://bitbucket.org/pjknowles/fci</a>), as well as <a href="http://www.molpro.net/">Molpro</a> via its fci;dump facility
CppNumericalSolvers
a lightweight C++17 library of numerical optimization methods for nonlinear functions (Including L-BFGS-B for TensorFlow)
tclap
Templatized C++ Command Line Parser mirror
mstore
Molecular structure store for testing
homebrew-ga
Homebrew tap for Global Arrays and MPICH