Shiv Upadhyay's Projects
Welcome to ArgoNPTMC.
Python input file generators for Avogadro 2
Efficient parallel quantum chemistry DMRG in MPO formalism
Plot DMC data from CASINO jobs
A modern, C++-native, header-only, test framework for unit-tests, TDD and BDD - using C++11, C++14, C++17 and later (or C++03 on the Catch1.x branch)
Parsers and algorithms for computational chemistry logfiles
cclib ci docker images
Computational chemistry logfiles used as regression tests by cclib
Implementation of various machine learning representations for molecules
A simple recipe to create an apptainer image for the CQ Dev project
CQ CI Docker images
The fastest feature-rich C++11/14/17/20 single-header testing framework for unit tests and TDD
Official doxygen git repository
Even tempered basis
Another damned theme for Jekyll
An unofficial client for the Google Keep API.
C++ wrapper for the HDF5 C-library
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
molecular point group symmetry lib
A minimal project the uses CMake to install and use doctest