Welcome!

We present educational software pragmas (ESPs) as a new concept focusing on education and software development in computational chemistry. ESPs are formulated as concise pragmas, e.g., readability, useability, reproducibility, transferability, maintainability, and interoperability. From ancient Greek, a pragma refers to a thing done, a fact, while in a high-level/compiled programming language a pragma is a directive that tells the compiler how to process a certain input. For us, ESPs are a directive to guide those who come after us and clean their path from all the stones we encounter in our ways.

Our findings would not exist without the countless efforts of the open-source community.

chilli code family

Our chilli [br. english] codes are realizations of our ESP pragmas utilizing Gaussian-type orbitals (GTOs).
Please note: The chilli codes of the project are currently in the beta testing phase.

Python chilli_py This is a pure Python self-consistent field (SCF) code utilizing Gaussian-type orbitals (GTOs).

Key features

• GTO SCF electronic structure code
• RHF, UHF, RKS, UKS etc.
• Interoperability: Interfaces for chilli_cpp and chilli_jl

• Documentation
• Source code

C++ chilli_cpp This is a pure C++ self-consistent field (SCF) code utilizing Gaussian-type orbitals (GTOs).

Key features

• GTO SCF electronic structure code
• RHF, UHF, RKS, UKS etc.
• Python interface

• Documentation
• Source code

Julia chilli_jl This is a pure Julia self-consistent field (SCF) code utilizing Gaussian-type orbitals (GTOs).

Key features

• GTO SCF electronic structure code
• RHF, UHF, RKS, UKS etc.
• Python interface

• Documentation
• Source code

Sage code family

Python eminus The eminus package is a plane wave density functional theory (DFT) code.

Key features

• PW DFT code using DFT++ pragmas
• RKS, UKS, FLOs, SIC
• Pure Python: minimal dependencies (NumPy, SciPy)

• Documentation
• Source code

Python SimpleDFT SimpleDFT is a simple plane wave density functional theory (DFT) code.

Key features

• PW DFT code using DFT++ pragmas
• Pure Python: only NumPy dependencies

• Documentation
• Source code

Julia SimpleDFT.jl SimpleDFT is a simple plane wave density functional theory (DFT) code.

Key features

• PW DFT code using DFT++ pragmas
• Pure Julia: only FFTW and LinearAlgebra dependencies

• Documentation
• Source code