Written primarily in the Python programming language with additional parts written in C++ and interfaced using pybind11.
PyBEST provides an efficient and reliable platform for electronic structure calculations at the interface of chemistry and physics using unique electronic structure methods.
PyBEST is easy to use and easy to code in. It can be used as an interface to other quantum chemistry packages.
Keep up to date with the latest developments of PyBEST.
This patch includes, among other things, some bug fixes. Enjoy v1.3.2!
This patch includes, among other things, some bug fixes. In addition, we optimized some sub-packages of PyBEST so that it runs faster and requires less memory. Enjoy v1.3.1!
The new release version of PyBEST includes, among other things, many unique features, like point-charge and static embedding potentials, pCCD with a CI correction, a 1-dimensional contact potential for model Hamiltonians. In addition, we provide GPU-accelerated computing using the Cupy library, which is defaulted for selected bottleck operations. Have a look.
A new patch has been released for PyBESTv1.2.0, which includes OpenBLAS support for Apple silicon processors.
The new release version of PyBEST includes, among other things, many unique features, like Ionization Potential CC methods for a pCCD reference function. In addition, we included a CSF implementation for CI-based methods. Have a look.
The PyBEST developer team represented by Paweł gave an invited lecture on the possibilities of PyBEST to solve chemical problems. Great job, Paweł!
The new release version of PyBEST includes, among other things, many unique features, like frozen-pair CC methods, tailored CC methods, and some new pCCD-based EOM-CC flavors. In addition, we included pVp integrals, the DKH Hamiltonian, and some standard CI-based methods. Have a look.
A second patch has been released for PyBESTv1.0.0, which includes several minor style fixes and code improvements.
A new patch has been released for PyBESTv1.0.0, which includes several bug fixes and code improvements.
The very first version of PyBEST has been released.