From bf5851acd6f81a40d39cf4432add081116962f58 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Fri, 25 Oct 2024 09:05:05 +0100 Subject: [PATCH] Add module description docstrings. --- emle/__init__.py | 7 +++++++ emle/models/__init__.py | 4 ++++ 2 files changed, 11 insertions(+) diff --git a/emle/__init__.py b/emle/__init__.py index c29a68b..a2e21c4 100644 --- a/emle/__init__.py +++ b/emle/__init__.py @@ -25,6 +25,13 @@ # avoid severe module import overheads when running the client code, # which requires no EMLE functionality. +""" +Electrostatic Machine-Learned Embedding. + +emle is a package for the calculation of electrostatic interactions in +molecular systems. +""" + from ._version import get_versions __version__ = get_versions()["version"] diff --git a/emle/models/__init__.py b/emle/models/__init__.py index 9bb6ea3..50ede8b 100644 --- a/emle/models/__init__.py +++ b/emle/models/__init__.py @@ -25,6 +25,10 @@ # avoid severe module import overheads when running the client code, # which requires no EMLE functionality. +""" +Torch modules for EMLE calculations. +""" + from ._emle_base import EMLEBase from ._emle import EMLE from ._ani import ANI2xEMLE