multicharge¶
Electronegativity equilibration model for atomic partial charges.
homepage: https://github.com/grimme-lab/multicharge
Available installations¶
| multicharge version | Supported CPU targets | Supported GPU targets | EESSI version | Module |
|---|---|---|---|---|
| 0.5.0 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4, zen5Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2025.06 | multicharge/0.5.0-gfbf-2025b |
| 0.3.1 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4, zen5Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2025.06 | multicharge/0.3.1-gfbf-2024a |
| 0.3.0 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2023.06 | multicharge/0.3.0-gfbf-2023b |
Extensions¶
Overview of extensions included in multicharge installations
mctc-lib¶
mctc-lib version |
multicharge modules that include it |
|---|---|
| 0.5.1 | multicharge/0.5.0-gfbf-2025b |
mstore¶
mstore version |
multicharge modules that include it |
|---|---|
| 0.3.0 | multicharge/0.5.0-gfbf-2025b |
multicharge¶
multicharge version |
multicharge modules that include it |
|---|---|
| 0.5.0 | multicharge/0.5.0-gfbf-2025b |