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Amanda Dumi's Projects

academia-hugo icon academia-hugo

Academia is a Hugo resume theme. You can showcase your academic resume, publications and talks using this theme.

cclib icon cclib

Parsers and algorithms for computational chemistry logfiles

cclib-data icon cclib-data

Computational chemistry logfiles used as regression tests by cclib

chemistry icon chemistry

Information about the various fields within chemistry

chemreps icon chemreps

Implementation of various machine learning representations for molecules

cupper-hugo-theme icon cupper-hugo-theme

An accessibility-friendly Hugo theme, ported from the original Cupper project.

gau2grid icon gau2grid

Fast computation of a gaussian and its derivative on a grid.

iodata icon iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

kjresearch_software icon kjresearch_software

a repository to hold installation scripts and instructions for software used in the group

lammps icon lammps

Public development project of the LAMMPS MD software package

miniqmc icon miniqmc

QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments

pisces-old icon pisces-old

Pittsburgh InfraStructure for Clusters with Excess Electrons

pittetd icon pittetd

Updates to the LaTeX pittetd document class

prezto icon prezto

The configuration framework for Zsh

psi4 icon psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pyci icon pyci

A Python Configuration Interaction program.

pyqmc icon pyqmc

Python library for real space quantum Monte Carlo

pyscf icon pyscf

Python module for quantum chemistry

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