deepmodeling / deepmodeling/DMFF

[Feature Request] Install dependencies automatically and publish to PyPI

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#128 3 comments 0 reactions 0 assignees View on GitHub
enhancement
Dominant language
Python
Stars
198
Forks
49
PR merge metrics
No merged PRs in 30d

Description

### Summary

Make DMFF available via `pip install dmff`.

### Motivation

Currently, [the documentation](https://github.com/deepmodeling/DMFF/blob/devel/docs/user_guide/installation.md#21-install-dependencies) lists too many dependencies to let users install manually, which is too complex. These packages should be added to dependencies and installed automatically.

`mdtraj` and `rdkit` are available in PyPI, so they can also listed as dependencies. Users only need to manually install openmm, which is blocked by https://github.com/openmm/openmm/issues/3796.

### Suggested Solutions

1. Add all required packages to dependencies;
2. Rewrite documentation;
3. To publish to PyPI, add a GitHub workflow file like this: https://github.com/deepmodeling/dpdispatcher/blob/master/.github/workflows/release.yml

### Further Information, Files, and Links

_No response_

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