Geometry Refactor PR 1 - Githubissues

ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling

https://enzyhtp-doc.readthedocs.io

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Closed shaoqx closed 9 months ago

shaoqx commented 9 months ago

This is the first PR for refactoring the /geometry module. It contains:

ARMer: migrate job manager from old EnzyHTP and resolved the compatibility issue
md_simulation(): finished the top-level-API code for running MD in general
enzyhtp_info: added EnzyHTPVersion for versioning

It also resolved issue #130

chrisjurich commented 9 months ago

Looks good! Thanks for the changes!