QC-Devs

Projects by year

3 acceptedShow

Better Linking Between Libcint and Gbasis
Accepted project · by Aayush1807
Archive
GBasis currently requires manual libcint compilation, breaking on macOS and Windows. This project automates the build using scikit-build-core and...
Improve Robustness of Poisson Solver
Accepted project · by Aochuba S Aier
Archive
The grid library evaluates the Coulomb potential of molecules by numerically solving Poisson's equation. However, true electron densities possess...
Electrostatics Beyond Atomic Charges: A High-Performance Multipole Engine for FFprime
Accepted project · by Harsh_Jha
Archive
I am applying to build the multipole electrostatics evaluation engine for FFprime, addressing Issue #1 (Electrostatics beyond the atomic charges)....

4 acceptedShow

Refactor AtomDB
Accepted project · by Enjy Ashraf
Archive Code
Efficient data storage and retrieval are essential for the performance and scalability of scientific databases. AtomDB, a valuable resource for...
ModelHamiltonian: Manipulating Model Hamiltonians and Building Interfaces to External Packages
Accepted project · by Giovanni BENEDETTI DA ROSA
Archive Code
ModelHamiltonians is already a well-structured library to express and simulate Hamiltonians in the context of quantum chemistry. The package,...
Improving Gbasis Performance Using Screening
Accepted project · by Omid Hosseinzadeh
Archive Code
The efficient computation of molecular integrals is crucial for large-scale quantum chemistry calculations to obtain the properties of the system....
Transformed Cubic Grids
Accepted project · by tutou2356
Archive Code
My GSoC 2025 proposal focuses on enhancing the "Transformed Cubic Grids" framework (Issue #264) within the QC-Devs organization by implementing...

2 acceptedShow