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Science and medicine

QC-Devs

Sustainable software for quantum chemistry & more

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Organization website

Participation history

3 GSoC years

202620252024

2026

3 projects

Official year page

Better Linking Between Libcint and Gbasis

GBasis currently requires manual libcint compilation, breaking on macOS and Windows. This project automates the build using scikit-build-core and...

Project page

Improve Robustness of Poisson Solver

The grid library evaluates the Coulomb potential of molecules by numerically solving Poisson's equation. However, true electron densities possess...

Project page

Electrostatics Beyond Atomic Charges: A High-Performance Multipole Engine for FFprime

I am applying to build the multipole electrostatics evaluation engine for FFprime, addressing Issue #1 (Electrostatics beyond the atomic charges)....

Project page

2025

4 projects

Official year page

Refactor AtomDB

Efficient data storage and retrieval are essential for the performance and scalability of scientific databases. AtomDB, a valuable resource for...

CodeProject page

ModelHamiltonian: Manipulating Model Hamiltonians and Building Interfaces to External Packages

ModelHamiltonians is already a well-structured library to express and simulate Hamiltonians in the context of quantum chemistry. The package,...

CodeProject page

Improving Gbasis Performance Using Screening

The efficient computation of molecular integrals is crucial for large-scale quantum chemistry calculations to obtain the properties of the system....

CodeProject page

Transformed Cubic Grids

My GSoC 2025 proposal focuses on enhancing the "Transformed Cubic Grids" framework (Issue #264) within the QC-Devs organization by implementing...

CodeProject page

2024

2 projects

Official year page

Selector: Interactive Web Interface for Chemical Subset Selection

In the rapidly evolving field of computational chemistry, the Selector project aims to tackle the subset selection problem critical for drug...

CodeProject page

ModelHamiltonian: API and Interface Improvement

Sometimes, in the context of quantum chemistry, the quantum state of a system in a crystal or molecule can be well described only by its occupation...

CodeProject page