update readme and contributing

CONTRIBUTING.md

@@ -0,0 +1,108 @@
+# Contributing
+
+<!-- TOC -->
+
+- [Installation and Development](#install)
+    - [Running Tests](#tests)
+    - [Test Coverage](#test-coverage)
+- [Coding Style](#codestyle)
+- [PR Submission](#pr)
+- [Documentation](#documentation)
+
+## Installation and Development<a name="install"></a>
+
+Clone from github:
+```bash
+git clone https://github.com/aced-differentiate/auto_cat.git
+```
+
+Create a virtual environment;
+one option is to use conda, but it is not required:
+```bash
+conda create -n <env_name> python=3.9
+conda activate <env_name>
+```
+
+Then install requirements from within the cloned `AutoCat` directory:
+```bash
+pip install -U -r requirements.txt
+pip install -U -r test_requirements.txt
+pip install --no-deps -e .
+```
+
+### Running tests<a name="tests"></a>
+We use [pytest](https://docs.pytest.org/en/stable/contents.html) to run tests.
+To run all tests:
+```bash
+pytest -svv
+```
+
+### Test coverage<a name="test-coverage"></a>
+
+We use [pytest-cov](https://pytest-cov.readthedocs.io/en/latest) to check
+code coverage.
+To run all tests and output a report of the coverage of the `src` directory:
+```bash
+pytest --cov=src/ --cov-report term-missing -svv
+```
+
+## Coding Style<a name="codestyle"></a>
+
+`AutoCat` follows [PEP8](https://www.python.org/dev/peps/pep-0008/), with
+several docstring rules relaxed.
+See `tox.ini` for a list of the ignored rules.
+Docstrings must follow the
+[Numpy style](https://numpydoc.readthedocs.io/en/latest/format.html).
+
+We use [flake8](https://flake8.pycqa.org/en/latest/) as a linter.
+To run the linter on the `src` directory:
+```bash
+flake8 src
+```
+
+A pre-commit hook is available to auto-format code with
+[black](https://black.readthedocs.io/en/stable) (recommended):
+
+1. Make sure you are using a Python version >=3.9
+2. Install black: ``$ pip install black``
+3. Install pre-commit: ``$ pip install pre-commit``
+4. Intall git hooks in your ``.git`` directory: ``$ pre-commit install``
+
+Names for functions, arguments, classes, and methods should be as descriptive as possible, 
+even if it means making them a little longer. For example, `generate_surface_structures` is 
+a preferred function name to `gen_surfs`.
+All class names should adhere to [upper CamelCase](https://en.wikipedia.org/wiki/Camel_case).
+
+## PR Submission<a name="pr"></a>
+
+All PRs must be submitted to the `develop` branch (either fork or clone).
+Releases will be from the `master` branch.
+
+In order to be merged, a PR must be approved by one authorized user and the
+build must pass.
+A passing build requires the following:
+* All tests pass
+* The linter finds no violations of PEP8 style (not including the exceptions in `tox.ini`)
+* Every line of code is executed by a test (100% coverage)
+* Documentation has been updated or extended (as needed) and builds
+
+PR descriptions should describe the motivation and context of the code changes in the PR, 
+both for the reviewer and also for future developers. If there's a Github issue, the PR should 
+be linked to the issue to provide that context.
+
+## Documentation<a name="documentation"></a>
+`AutoCat` documentation is built using `mkdocs` via 
+[`mkdocs-material`](https://squidfunk.github.io/mkdocs-material/) 
+and 
+[`mkdocstrings`](https://mkdocstrings.github.io/).
+All custom documentation should be written as `.md` files, appropriately placed within 
+`docs/`, and referenced within the `mkdocs.yml` file.
+
+With `mkdocs` the docs webpage can be hosted locally with the command:
+```bash
+mkdocs serve
+```
+which will give an `html` link that can be pasted in a web-browser.
+
+API documentation is automatically generated with `mkdocstrings` which parses the docstrings.
+Please ensure that all docstrings follow the Numpy style.

README.md

@@ -1,9 +1,38 @@
-# autocat
-Tools for automated structure generation of catalyst systems.
+# AutoCat 
 
-Currently writes out all structures as ASE trajectory files which may be read using ASE as follows:
-```python
-from ase.io import read
+AutoCat is a suite of python tools for **sequential learning for materials applications** 
+and **automating structure generation for DFT catalysis studies.**
 
-sys = read('name_of_traj.traj')
+Development of this package stems from [ACED](https://www.cmu.edu/aced/), as part of the 
+ARPA-E DIFFERENTIATE program.
+
+## Installation
+
+There are two options for installation, either via `pip` or from the repo directly.
+
+### `pip` (recommended)
+
+If you are planning on strictly using AutoCat rather than contributing to development,
+ we recommend using `pip` within a virtual environment (e.g. 
+ [`conda`](https://docs.conda.io/en/latest/)
+ ). This can be done
+as follows:
+
+```
+pip install autocat
+```
+
+### Github (for developers)
+
+Alternatively, if you would like to contribute to the development of this software,
+AutoCat can be installed via a clone from Github. First, you'll need to clone the
+github repo to your local machine (or wherever you'd like to use AutoCat) using
+`git clone`. Once the repo has been cloned, you can install AutoCat as an editable
+package by changing into the created directory (the one with `setup.py`) and installing
+via: 
+```
+pip install -e .
 ```
+## Contributing
+Contributions through issues, feature requests, and pull requests are welcome. 
+Guidelines are provided [here](CONTRIBUTING.MD).