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CuPy is a part of the NumPy ecosystem array libraries [7] and is widely adopted to utilize GPU with Python, [8] especially in high-performance computing environments such as Summit, [9] Perlmutter, [10] EULER, [11] and ABCI. [12] CuPy is a NumFOCUS sponsored project. [13]
Numba can compile Python functions to GPU code. Initially two backends are available: Nvidia CUDA, see numba.pydata.org /numba-doc /dev /cuda; AMD ROCm HSA, see numba.pydata.org /numba-doc /dev /roc; Since release 0.56.4, [2] AMD ROCm HSA has been officially moved to unmaintained status and a separate repository stub has been created for it.
CUDA is designed to work with programming languages such as C, C++, Fortran and Python. This accessibility makes it easier for specialists in parallel programming to use GPU resources, in contrast to prior APIs like Direct3D and OpenGL , which require advanced skills in graphics programming. [ 7 ]
OpenMM has a C++ API as well as a Python wrapper.Developers are able to customize force fields as well as integrators for low-level simulation control. Users who only require high-level control of their simulations can use built-in force fields (consisting of many commonly used force fields) and built in integrators like Langevin, Verlet, Nosé–Hoover, and Brownian.
Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker-OpenMM [6] Software tools for molecular design-Tinker-HP [7] Proprietary, gratis Washington University: UCSF Chimera: Yes Yes Yes No No No No ...
pip (also known by Python 3's alias pip3) is a package-management system written in Python and is used to install and manage software packages. [4] The Python Software Foundation recommends using pip for installing Python applications and its dependencies during deployment. [5]
Using GPULib does not require knowledge of C or CUDA, though it can be extended if the user is knowledgeable with CUDA. GPULib previously provided bindings for other languages including Matlab, Python, [10] and Java. The GPULib API documentation is available online. [11]
Simulation Open Framework Architecture (SOFA) [1] is an open source framework primarily targeted at real-time physical simulation, with an emphasis on medical simulation.. It is mostly intended for the research community to help develop newer algorithms, but can also be used as an efficient prototyping tool or as a physics engine.