[Feature Request] Install dependencies automatically and publish to PyPI about dmff HOT 3 OPEN

Maybe conda recipes will be necessary in the future.

The most commonly used, and perhaps the most user-friendly, method of installing OpenMM is through conda. (see http://docs.openmm.org/latest/userguide/application/01_getting_started.html#installing-openmm).

Considering that OpenMM is a mandatory dependency for dmff, it is reasonable to assume that most users already have conda installed. Also, the dmff dependencies can be primarily configured within conda.

In the future, dmff is expected to include binary files for OpenMM plugins, as developing with conda in https://github.com/deepmodeling/DMFF/tree/devel/backend. Given this, I recommend using conda recipes directly for distributing dmff instead of PyPI.

In addition, it is also worth considering whether a separate distribution of OpenMMDMFFPlugin(if named as such) is necessary.

from dmff.

When building a conda recipe, one still needs to use pip install to install the package and may use pip check to check whether the dependencies are correctly installed. Only writing dependencies to the conda recipe is unsafe.

from dmff.

xref for mdtraj: mdtraj/mdtraj#1794

from dmff.