Pinned Repositories
cwrsync
Mirror of https://www.itefix.net/cwrsync
dependency-manager
CMake module for managing dependencies
dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
iMolpro
library-manager
mstore
Molecular structure store for testing
multicharge
Electronegativity equilibration model for atomic partial charges
pymolpro
Python utilities for Molpro
sjef
Simple Job Execution Framework
tclap
Templatized C++ Command Line Parser mirror
molpro's Repositories
molpro/pymolpro
Python utilities for Molpro
molpro/iMolpro
molpro/cwrsync
Mirror of https://www.itefix.net/cwrsync
molpro/sjef
Simple Job Execution Framework
molpro/dependency-manager
CMake module for managing dependencies
molpro/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
molpro/library-manager
molpro/mstore
Molecular structure store for testing
molpro/multicharge
Electronegativity equilibration model for atomic partial charges
molpro/tclap
Templatized C++ Command Line Parser mirror
molpro/CppNumericalSolvers
a lightweight C++17 library of numerical optimization methods for nonlinear functions (Including L-BFGS-B for TensorFlow)
molpro/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
molpro/ga
molpro/gci
molpro/GKlib
A library of various helper routines and frameworks used by many of the lab's software
molpro/gmb
molpro/hdf5
molpro/homebrew-ga
Homebrew tap for Global Arrays and MPICH
molpro/iterative-solver
molpro/libgrpp
A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions
molpro/libxc
molpro/mctc-lib
Modular computation tool chain library
molpro/METIS
METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering
molpro/molpro-plugin
Host and guest code for Molpro plugin framework.
molpro/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
molpro/profiler
Simple class to collect and display code execution time statistics
molpro/test-github-workflow
molpro/utilities
Utilities library
molpro/windows-rsync