VeloxChem¶
VeloxChem [RLV+20] is a Python-based open source quantum chemistry software for contemporary and future hardware architectures. It features interactive program access through Jupyter notebooks as well as massively parallel calculations in high-performance computing (HPC) environments.
homepage: https://veloxchem.org/docs/intro.html
Available installations¶
| VeloxChem version | Supported CPU targets | Supported GPU targets | EESSI version | Module |
|---|---|---|---|---|
| 1.0-rc4 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2023.06 | VeloxChem/1.0-rc4-foss-2023a |
Extensions¶
Overview of extensions included in VeloxChem installations
geometric¶
geometric version |
VeloxChem modules that include it |
|---|---|
| 1.1 | VeloxChem/1.0-rc4-foss-2023a |
VeloxChem¶
VeloxChem version |
VeloxChem modules that include it |
|---|---|
| 1.0-rc4 | VeloxChem/1.0-rc4-foss-2023a |