shivupa
Current: Postdoctoral Scholar | University of Washington | Xiaosong Li Lab Former: Graduate Student | University of Pittsburgh | Kenneth D. Jordan Lab
University of PittsburghSeattle, WA
shivupa's Stars
cc4s/cc4s
Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
trilinos/Trilinos
Primary repository for the Trilinos Project
NERSC/podman-hpc
hutchisonlab/QupKake
Machine Learning model for molecular micro-pKa prediction
ZXYan0112/Diffusion-Monte-Carlo
Diffusion Monte Carlo(DMC) Calculations of simple harmonic oscillator(SHO) system.
miicck/DMC
A diffusion quantum monte carlo code
m0baxter/DMC
Diffusion Monte Carlo method
amaciarey/DiffusionMonteCarlo
This is a Diffusion Monte Carlo code written in Fortran 90. The code performs a DMC simulation of a homogeneous system in an arbitrary dimensionality.
christiancosgrove/diffusion-monte-carlo
A basic DMC code based on Paul Kent's thesis.
Anselmoo/TanabeSugano
A python-solver for Tanabe-Sugano and energy-correlation diagrams
Anselmoo/spectrafit
📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
adi1090x/rofi
A huge collection of Rofi based custom Applets, Launchers & Powermenus.
tkeskita/BVtkNodes
Create and execute VTK pipelines in Blender Node Editor
sokolov-group/sqa_plus
Enhanced implementation of Second Quantization Algebra
sokolov-group/prism
Python-based implementation of electronic structure theories for simulating spectroscopic properties
LibRapid/librapid
A highly optimised C++ library for mathematical applications and neural networks.
Zer0-bit/gaggiuino
A Gaggia Classic control project using microcontrollers.
ilyak/vimol
A powerful molecular viewer and editor with vi-like controls
dkhan42/aBasis
Training data and scripts for adaptive Pople basis sets
LaihoE/demoparser
Counter-Strike 2 replay parser for Python and JavaScript
bshoshany/thread-pool
BS::thread_pool: a fast, lightweight, and easy-to-use C++17 thread pool library
spglib/moyo
Library for Crystal Symmetry in Rust
greglandrum/yaehmop
Yet Another extended Hueckel Molecular Orbital Package
corinwagen/pymsym
molecular point group symmetry lib
mjirasek/Ring-Current-Model
This script generates a ring current model (RCM) for the given molecule and calculates the induced magnetic field at a specific atoms. This can be than related to the experimental NMR data to deduce ring current susceptibility in units of nA/T.
chem-william/biotsavart
Implementation of Biot-Savart law
chem-william/calc_current
joedwards32/CS2
CS2 Dedicated Server Docker Image
Azrael3000/tmpi
Run a parallel command inside a split tmux window
EnzymeAD/Enzyme
High-performance automatic differentiation of LLVM and MLIR.