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deepmodeling / DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
GNU Lesser General Public License v3.0
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Add docker image for building the OpenMM Plugin for DMFF #153

Closed caic99 closed 8 months ago

caic99 commented 9 months ago
  1. Test the plugin in Python interface, reference platform. 
    python -m OpenMMDMFFPlugin.tests.test_dmff_plugin_nve -n 100
python -m OpenMMDMFFPlugin.tests.test_dmff_plugin_nvt -n 100 --platform CUDA

    These commands does not work.

And there are deprecation notices from setuptools:

setup.py install is deprecated. easy_install command is deprecated.