amandadumi
Computational Chemistry Graduate Student at the University of Pittsburgh
Sandia National Laboratories
Pinned Repositories
academia-hugo
Academia is a Hugo resume theme. You can showcase your academic resume, publications and talks using this theme.
amandadumi.github.io
a personal blog, that will mostly be professional.
avogenerators
Python input file generators for Avogadro 2
barefoot_pythontessa
A small script to store and navigate recipes
cclib
Parsers and algorithms for computational chemistry logfiles
cclib-data
Computational chemistry logfiles used as regression tests by cclib
chemicaljson
Development of the Chemical JSON data representation
kjresearch_software
a repository to hold installation scripts and instructions for software used in the group
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.
statmech_python_tutorials
Introduction to Python Material for Dr. Coalson's Stat Mech Assignment
amandadumi's Repositories
amandadumi/kjresearch_software
a repository to hold installation scripts and instructions for software used in the group
amandadumi/statmech_python_tutorials
Introduction to Python Material for Dr. Coalson's Stat Mech Assignment
amandadumi/academia-hugo
Academia is a Hugo resume theme. You can showcase your academic resume, publications and talks using this theme.
amandadumi/amandadumi.github.io
a personal blog, that will mostly be professional.
amandadumi/cclib
Parsers and algorithms for computational chemistry logfiles
amandadumi/cclib-data
Computational chemistry logfiles used as regression tests by cclib
amandadumi/chemicaljson
Development of the Chemical JSON data representation
amandadumi/chemreps
Implementation of various machine learning representations for molecules
amandadumi/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.
amandadumi/cupper-hugo-theme
An accessibility-friendly Hugo theme, ported from the original Cupper project.
amandadumi/defense
amandadumi/ELECTRIC
amandadumi/gau2grid
Fast computation of a gaussian and its derivative on a grid.
amandadumi/hugo-theme-dimension
A CMS friendly hugo port of HTML5UP's dimension theme
amandadumi/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
amandadumi/lammps
Public development project of the LAMMPS MD software package
amandadumi/miniqmc
QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments
amandadumi/OpenFermion-Cirq
Quantum circuits for simulations of quantum chemistry and materials.
amandadumi/prezto
The configuration framework for Zsh
amandadumi/pseudopotentiallibrary
Repository for PseudopotentialLibrary.org website and database
amandadumi/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
amandadumi/pyscf
Python module for quantum chemistry
amandadumi/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
amandadumi/qmc_workshop_2021
Files for QMC Workshop 2021
amandadumi/qp2
Quantum Package : a programming environment for wave function methods
amandadumi/QuantumEnvelope
amandadumi/rmgdft
RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
amandadumi/solid_dmft
solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.
amandadumi/spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
amandadumi/tequila
Rapid development of novel quantum algorithms