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超级速查表 - 编程语言、框架和开发工具的速查表，单个文件包含一切你需要知道的东西 ⚡
Repository for B0M36SPJ
An optimised, parallelised applet that performs electronic structure calculations up to the completely renormalized CCSD(T) (CR-CCSD(T)) theory level.
auto-formatter for modern fortran source code
libLBFGS: a library of Limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS)
Davidson eigensolver implemented in Fortran
(just a demo now)An open-source package based on ab-initio Quantum Chemistry methods.
Fork of the public Dalton source code repository (https://gitlab.com/dalton/dalton)
The fundamental package for scientific computing with Python.
C++ Programming Tutorial in Chemistry
1D-6D Adaptive Gaussian Quadrature with Modern Fortran
Modern Fortran QUADPACK Library for 1D numerical quadrature
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
Quantum chemistry and solid state physics software package
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
Public development project of the LAMMPS MD software package
Repository for all summer program related programs
Combining Psi4 and Numpy for education and development.
Evaluation of Gaussian Molecular Integrals
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
⌨《Fortran语言实战》是一份由Fortran爱好者（Fortran-Fans）社区驱动的Fortran语言编程实战教程。