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cppnumericalsolvers

a lightweight C++17 library of numerical optimization methods for nonlinear functions (Including L-BFGS-B for TensorFlow)

cwrsync

Mirror of https://www.itefix.net/cwrsync

dependency-manager

CMake module for managing dependencies

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

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

ga

gci

gklib

A library of various helper routines and frameworks used by many of the lab's software

gmb

hdf5

homebrew-ga

Homebrew tap for Global Arrays and MPICH

imolpro

iterative-solver

libgrpp

A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions

library-manager

libxc

mctc-lib

Modular computation tool chain library

metis

METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering

molpro-plugin

Host and guest code for Molpro plugin framework.

mstore

Molecular structure store for testing

multicharge

Electronegativity equilibration model for atomic partial charges

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

profiler

Simple class to collect and display code execution time statistics

pymolpro

Python utilities for Molpro

sjef

Simple Job Execution Framework

tclap

Templatized C++ Command Line Parser mirror

test-github-workflow

utilities

Utilities library

windows-rsync