SSAGESLabs / PySAGES Star 59 Code Issues Pull requests Discussions 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 Aug 15, 2024 Python
SSAGESLabs / hoomd-dlext Star 2 Code Issues Pull requests Wrapper for HOOMD-blue simulation data into DLPack data structures enhanced-sampling hoomd-blue miccom pysages hoomd-blue-plugin Updated Jul 25, 2024 C++
SSAGESLabs / openmm-dlext Star 2 Code Issues Pull requests Plugin for OpenMM providing simulation data wrappers as DLPack data structures openmm enhanced-sampling openmm-plugin miccom pysages Updated Aug 5, 2022 C++
SSAGESLabs / lammps-dlext Star 0 Code Issues Pull requests Wrapper for LAMMPS simulation data into DLPack data structures lammps enhanced-sampling lammps-python-interface miccom pysages Updated Aug 14, 2024 C++