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/QMMM_study_group
QM/MM Study Group
shivupa/semiempy
Semiempirical Quantum Chemistry Methods
shivupa/pyci
A Python Configuration Interaction program.
shivupa/hf_rosetta
shivupa/qml-mooc
Lecture notebooks and coding assignments for the quantum machine learning MOOC created by Peter Wittek on EdX in the Spring 2019
shivupa/chemreps
Implementation of various machine learning representations for molecules
shivupa/avogenerators
Python input file generators for Avogadro 2
shivupa/citizens_lab
shivupa/dft_presentation
shivupa/doctest
The fastest feature-rich C++11/14/17/20 single-header testing framework for unit tests and TDD
shivupa/doxygen
Official doxygen git repository
shivupa/gkeepapi
An unofficial client for the Google Keep API.
shivupa/intro_to_molecular_properties
shivupa/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
shivupa/minimal_doctest
A minimal project the uses CMake to install and use doctest
shivupa/numerical_methods_release
shivupa/nwchem-wiki
NWChem Documentation
shivupa/obarasaika
Obara-Saika molecular integral code sandbox.
shivupa/paper2
Second paper about cclib
shivupa/pathfinding
Experimentation with rectilinear pathfinding methods in Processing
shivupa/PISCES
Pittsburgh InfraStructure for Clusters with Excess Electrons
shivupa/PISCES-1
Pittsburgh InfraStructure for Clusters with Excess Electrons
shivupa/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
shivupa/psi4numpy
Combining Psi4 and Numpy for education and development.
shivupa/pyflosic
Python based Fermi-Löwdin orbital self-interaction-correction
shivupa/pyqmc
Python library for real space quantum Monte Carlo
shivupa/shivupa.github.io
shivupa/slater_condon
Files for the Slater-Condon paper 2013
shivupa/software-development
A primer on software development best practices for computational chemistry
shivupa/Water4_JCP_Special_Issue_Supplemental_Material