Amanda Dumi
Student at Sandia National Laboratories
North Huntingdon Township, Pennsylvania, United States
Summary
👤
Senior🎓
Top SchoolAmanda Dumi is a fourth-year PhD candidate in Computational Chemistry at the University of Pittsburgh who blends deep electronic-structure theory with practical performance engineering to push many-body simulations toward larger, more realistic systems. With a decade of experience teaching and developing STEM outreach, she translates complex quantum methods into clear implementations and reproducible tools. Her open-source contributions include performance-critical enhancements to QMCPACK’s LCAO module—adding multi-walker evaluations and BLAS integration—and test automation work for cclib, showing she operates at the intersection of algorithm development and high-performance code. Based in Pennsylvania, she brings both classroom communication skills and low-level optimization experience, a combination that helps bridge theory, software, and users.
10 years of coding experience
Master of Science - MS, Chemistry, Master of Science - MS, Chemistry at Duquesne UniversityDoctor of Philosophy - PhD, Computational Chemistry, Doctor of Philosophy - PhD, Computational Chemistry at University of PittsburghBachelor of Science (B.S.), Chemistry, Bachelor of Science (B.S.), Chemistry at Seton Hill University
Github Skills (18)
unit-testing10
pytest10
python10
testing10
cluster-computing10
test-framework10
computational-chemistry10
parallel-computing10
gpu10
cplus10
accelerated-computing10
cpp10
high-performance10
scientific-computing10
quantum-chemistry9
Programming languages (7)
Github contributions (5)
cclib/cclib
Mar 2019 - Dec 2022
Parsers and algorithms for computational chemistry logfiles
Role in this project:
QA Engineer / Test Automation Engineer
QA Engineer / Test Automation EngineerContributions:77 reviews, 20 commits, 53 PRs in 3 years 9 months
Contributions summary:Amanda primarily focused on addressing errors in the regression tests for the computational chemistry library. Their contributions involved modifying the `test/regression.py` file to correct parsing issues related to specific computational chemistry software (ADF, Gamess, Gaussian, Jaguar, Dalton, and Q-Chem). They also made the regression tests PEP8 compliant and added test cases for MO parsing in Q-Chem 5.0.
logfilescheminformaticspythonchemistryparsers
QMCPACK/qmcpack
Oct 2021 - Jan 2023
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 with full performance portable GPU support
Role in this project:Back-end Developer & Performance Engineer
Back-end Developer & Performance EngineerContributions:1 review, 10 commits, 4 PRs in 1 year 3 months
Contributions summary:Amanda primarily focused on enhancing the performance and functionality of the QMCPACK code, specifically targeting the LCAO (Linear Combination of Atomic Orbitals) module. Their contributions include implementing new functions for evaluating wavefunctions and their derivatives, crucial for Quantum Monte Carlo simulations. Furthermore, the user made modifications to enable multi-walker evaluations and integrate BLAS for matrix operations, potentially accelerating the overall simulation performance. These changes are indicative of an effort to optimize the core computational aspects of the code.
quantum-monte-carlompiatomsgpu-supportc-plus-plus
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