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pysages

Here are 4 public repositories matching this topic...

PySAGES

SSAGESLabs / PySAGES

Python Suite for Advanced General Ensemble Simulations

python openmm hacktoberfest enhanced-sampling ase gpu-support jax collective-variables hoomd-blue scientific-machine-learning miccom pysages

Updated Oct 31, 2024
Python

SSAGESLabs / lammps-dlext

Wrapper for LAMMPS simulation data into DLPack data structures

lammps enhanced-sampling lammps-python-interface miccom pysages

Updated Aug 14, 2024
C++

SSAGESLabs / hoomd-dlext

Wrapper for HOOMD-blue simulation data into DLPack data structures

enhanced-sampling hoomd-blue miccom pysages hoomd-blue-plugin

Updated Oct 3, 2024
C++

SSAGESLabs / openmm-dlext

Plugin for OpenMM providing simulation data wrappers as DLPack data structures

openmm enhanced-sampling openmm-plugin miccom pysages

Updated Oct 9, 2024
C++

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