Better Linking Between Libcint and Gbasis
Contributor: Aayush1807
GBasis currently requires manual libcint compilation, breaking on macOS and Windows. This project automates the build using scikit-build-core and...
Science and medicine
QC-Devs
Sustainable software for quantum chemistry & more
Technologies
C++githubjuliajupyterPython
Topics
Computational Sciencedatanumerical algorithmsquantum chemistryscientific visualization
- Total projects
- 9
- Years participating
- 3
- Most recent
- 2026
Participation history
Historical projects
Improve Robustness of Poisson Solver
Contributor: Aochuba S Aier
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
Contributor: Harsh_Jha
I am applying to build the multipole electrostatics evaluation engine for FFprime, addressing Issue #1 (Electrostatics beyond the atomic charges)....
Refactor AtomDB
Contributor: Enjy Ashraf
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
Contributor: Giovanni BENEDETTI DA ROSA
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
Contributor: Omid Hosseinzadeh
The efficient computation of molecular integrals is crucial for large-scale quantum chemistry calculations to obtain the properties of the system....
Transformed Cubic Grids
Contributor: tutou2356
My GSoC 2025 proposal focuses on enhancing the "Transformed Cubic Grids" framework (Issue #264) within the QC-Devs organization by implementing...
Selector: Interactive Web Interface for Chemical Subset Selection
Contributor: Jun Xia
In the rapidly evolving field of computational chemistry, the Selector project aims to tackle the subset selection problem critical for drug...
ModelHamiltonian: API and Interface Improvement
Contributor: Giovanni BENEDETTI DA ROSA
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...