pyMBE¶

pyMBE: the Python-based Molecule Builder for ESPResSo

pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo.

homepage:

Available installations¶

pyMBE version	Supported CPU targets	Supported GPU targets	EESSI version	Module
0.8.0	`generic`: `aarch64`, `x86_64` Arm: `a64fx`, `neoverse_n1`, `neoverse_v1`, `nvidia/grace` AMD: `zen2`, `zen3`, `zen4` Intel: `haswell`, `skylake_avx512`, `sapphirerapids`, `icelake`, `cascadelake`	(none)	2023.06	`pyMBE/0.8.0-foss-2023b`

Overview of extensions included in pyMBE installations

`biopandas` version	pyMBE modules that include it
0.5.1.dev0	`pyMBE/0.8.0-foss-2023b`

`looseversion` version	pyMBE modules that include it
1.1.2	`pyMBE/0.8.0-foss-2023b`

`mmtf-python` version	pyMBE modules that include it
1.1.3	`pyMBE/0.8.0-foss-2023b`

`Pint-Pandas` version	pyMBE modules that include it
0.5	`pyMBE/0.8.0-foss-2023b`

`pyMBE` version	pyMBE modules that include it
0.8.0	`pyMBE/0.8.0-foss-2023b`