Added project fields and documentation of pip install with optional dependencies

Signed-off-by: Greg von Winckel <[email protected]>

Author: gregvw

README.md

@@ -25,8 +25,39 @@ Optional dependencies include:
 * pyswarms (Particle Swarm Optimization)
 
 ## Installation
-1. To install PyTUQ from source, start up a Python virtual environment and clone the repository:
+
+### Basic Installation
+Install PyTUQ with core dependencies:
+```bash
+$ pip install pytuq
+```
+
+#### Optional Features
+
+Install additional features as needed:
+* Neural network surrogates
+```bash
+$ pip install pytuq[nn]
+```
+
+* Particle swarm optimization
+```bash
+$ pip install pytuq[optim]
 ```
+
+* All optional features
+```bash
+pip install pytuq[all]
+```
+
+* Development tools
+```bash 
+pip install pytuq[dev]
+```
+
+### Installation from Source
+1. To install PyTUQ from source, start up a Python virtual environment and clone the repository:
+```bash
     $ source <PYTHON_VENV_DIR>/bin/activate
     $ git clone [email protected]:sandialabs/pytuq.git
     $ cd pytuq
@@ -46,4 +77,4 @@ Distributed under BSD 3-Clause License. See `LICENSE.txt` for more information.
 ## Acknowledgements
 This work is supported by the Scientific Discovery through Advanced Computing (SciDAC) Program under the Office of Science at the U.S. Department of Energy. 
 
-Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
+Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

pyproject.toml

@@ -37,15 +37,34 @@ dependencies = [
   "matplotlib",
 ]
 
+[project.urls]
+Homepage = "https://sandialabs.github.io/pytuq/"
+Repository = "https://github.com/sandialabs/pytuq"
+Documentation = "https://sandialabs.github.io/pytuq/"
+
+
 [project.optional-dependencies]
 dev = [
     "pytest>=7.0",
     "pytest-cov"
 ]
+nn = [
+    "torch",
+    "quinn @ git+https://github.com/sandialabs/quinn.git"
+]
+optim = [
+    "pyswarms"
+]
+all = [
+    "torch",
+    "quinn @ git+https://github.com/sandialabs/quinn.git",
+    "pyswarms"
+]
+
 
 [tool.setuptools.packages.find]
 where = ["src"] 
 namespaces = false 
 
 [tool.setuptools]
-package-dir = {"" = "src"}
+package-dir = {"" = "src"}