shivupa
Current: Postdoctoral Scholar | University of Washington | Xiaosong Li Lab Former: Graduate Student | University of Pittsburgh | Kenneth D. Jordan Lab
University of PittsburghSeattle, WA
Pinned Repositories
1D_schrodinger_python
CASINO_PLOTTING
Plot DMC data from CASINO jobs
cclib
Parsers and algorithms for computational chemistry logfiles
cclib-ci
cclib ci docker images
chem_braket
chemreps
Implementation of various machine learning representations for molecules
hf_rosetta
pyci
A Python Configuration Interaction program.
QMMM_study_group
QM/MM Study Group
semiempy
Semiempirical Quantum Chemistry Methods
shivupa's Repositories
shivupa/1D_schrodinger_python
shivupa/cclib
Parsers and algorithms for computational chemistry logfiles
shivupa/cclib-ci
cclib ci docker images
shivupa/chem_braket
shivupa/cq_dev_apptainer
A simple recipe to create an apptainer image for the CQ Dev project
shivupa/csgo_autoexec
shivupa/polyquant
Multiple quantum particles
shivupa/qmcpack
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.
shivupa/block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
shivupa/Catch2
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)
shivupa/cclib-data
Computational chemistry logfiles used as regression tests by cclib
shivupa/doctest
The fastest feature-rich C++11/14/17/20 single-header testing framework for unit tests and TDD
shivupa/etb
Even tempered basis
shivupa/h5cpp
C++ wrapper for the HDF5 C-library
shivupa/highfiveh5easyquestion
shivupa/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
shivupa/libmsym
molecular point group symmetry lib
shivupa/minimal_doctest
A minimal project the uses CMake to install and use doctest
shivupa/minimal_enzymead
shivupa/mrchem
MultiResolution Chemistry
shivupa/naive-hci
A naive implementation of heat-bath selected CI
shivupa/openqcschema
Periodic table, physical constants, and molecule parsing for quantum chemistry.
shivupa/pyquante2
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
shivupa/pyscf
Python module for quantum chemistry
shivupa/qcmaquis
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
shivupa/qp2
Quantum Package : a programming environment for wave function methods
shivupa/QuantumEnvelope
shivupa/spectra
A header-only C++ library for large scale eigenvalue problems
shivupa/taco
The Tensor Algebra Compiler (taco) computes sparse tensor expressions on CPUs and GPUs
shivupa/tequila
Rapid development of novel quantum algorithms