VeloxChem¶
VeloxChem [RLV+20] is a Python-based open source quantum chemistry software forcontemporary and future hardware architectures. It features interactive program access throughJupyter notebooks as well as massively parallel calculations in high-performancecomputing (HPC) environments.
https://veloxchem.org/docs/intro.html
Available modules¶
The overview below shows which VeloxChem installations are available per target architecture in EESSI, ordered based on software version (new to old).
To start using VeloxChem, load one of these modules using a module load command like:
(This data was automatically generated on Fri, 06 Feb 2026 at 13:12:13 UTC)
| aarch64/generic | aarch64/a64fx | aarch64/neoverse_n1 | aarch64/neoverse_v1 | aarch64/nvidia/grace | x86_64/generic | x86_64/amd/zen2 | x86_64/amd/zen3 | x86_64/amd/zen4 | x86_64/intel/cascadelake | x86_64/intel/haswell | x86_64/intel/icelake | x86_64/intel/sapphirerapids | x86_64/intel/skylake_avx512 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| VeloxChem/1.0-rc4-foss-2023a | x | x | x | x | x | x | x | x | x | x | x | x | x | x |
VeloxChem/1.0-rc4-foss-2023a¶
This is a list of extensions included in the module:
geometric-1.1, VeloxChem-1.0-rc4