From b0dbabe061933a3fcae67a70235cdb33dd00b571 Mon Sep 17 00:00:00 2001
From: SimonBoothroyd <simon.boothroyd@hotmail.com>
Date: Tue, 24 Oct 2023 08:50:53 -0400
Subject: [PATCH] Update README

---
 README.md | 58 ++++++++++++++++++++++++++++++++++++++++++++++---------
 1 file changed, 49 insertions(+), 9 deletions(-)

diff --git a/README.md b/README.md
index 7ede586..bf53976 100644
--- a/README.md
+++ b/README.md
@@ -1,27 +1,67 @@
 DESCENT
 =======
 [![Test Status](https://github.com/simonboothroyd/descent/actions/workflows/ci.yaml/badge.svg?branch=main)](https://github.com/simonboothroyd/descent/actions/workflows/ci.yaml)
-[![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/SimonBoothroyd/descent.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/SimonBoothroyd/descent/context:python)
 [![codecov](https://codecov.io/gh/simonboothroyd/descent/branch/main/graph/badge.svg)](https://codecov.io/gh/simonboothroyd/descent/branch/main)
 [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
 
-Optimize force field parameters against QC data using `pytorch`.
+The `descent` framework aims to offer a modern API for training classical force field parameters (either from a 
+traditional format such as SMIRNOFF or from some ML model) against reference data using `pytorch`.
 
-**Warning:** This code is currently experimental and under active development. If you are using this code,
-be aware that it is not guaranteed to provide the correct results, and the API can change without notice.
+***Warning**: This code is currently experimental and under active development. If you are using this it, please be 
+aware that it is not guaranteed to provide correct results, the documentation and testing maybe be incomplete, and the
+API can change without notice.*
 
 ## Installation
 
-The package and its dependencies can be installed into a new conda environment using the `conda` package manager:
+This package can be installed using `conda` (or `mamba`, a faster version of `conda`):
 
 ```shell
-conda env create --name descent --file devtools/conda-envs/meta.yaml
+mamba install -c conda-forge descent
+```
+
+The example notebooks further require you install `jupyter`:
+
+```shell
+mamba install -c conda-forge jupyter
 ```
 
 ## Getting Started
 
-Examples for using this framework can be found in the [`examples`](examples) directory.
+To get started, see the [examples](examples).
+
+## Development
+
+A development conda environment can be created and activated by running:
+
+```shell
+make env
+conda activate descent
+```
+
+The environment will include all example and development dependencies, including linters and testing apparatus.
+
+Unit / example tests can be run using:
+
+```shell
+make test
+```
+
+The codebase can be formatted by running:
+
+```shell
+make format
+```
+
+or checked for lint with:
+
+```shell
+make lint
+```
+
+## License
+
+The main package is release under the [MIT license](LICENSE). 
 
-### Copyright
+## Copyright
 
-Copyright (c) 2021, Simon Boothroyd
+Copyright (c) 2023, Simon Boothroyd