From 37619577143b136eb3bb856b35268541181f14a3 Mon Sep 17 00:00:00 2001 From: Matthew Carbone Date: Fri, 29 Sep 2023 04:56:09 -0400 Subject: [PATCH] Fix contributing and readme --- CONTRIBUTING.md | 10 +++++----- README.md | 16 +++++++--------- 2 files changed, 12 insertions(+), 14 deletions(-) diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index 23852bc7..cab985dd 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -3,11 +3,11 @@ We welcome any and all contributions to Lightshow! In particular, we highly encourage incorporating support for a new code. If you wish to contribute, please feel free to do the following: -1. Create a new GitHub [Issue](https://github.com/AI-multimodal/Lightshow/issues) detailing what you would like to do (optional). -2. Fork your own copy of Lightshow, [make your changes](https://github.com/firstcontributions/first-contributions) and open a [Pull Request](https://github.com/AI-multimodal/Lightshow/pulls). -3. Discuss with the developers and other community members, refining your code as such. -4. Ensure all tests pass! -5. Once everyone is satisfied, we will merge your code and make a new release. +1. Create a new GitHub [Issue](https://github.com/AI-multimodal/Lightshow/issues) detailing what you would like to do (optional). +2. Fork your own copy of Lightshow, [make your changes](https://github.com/firstcontributions/first-contributions) and open a [Pull Request](https://github.com/AI-multimodal/Lightshow/pulls). +3. Discuss with the developers and other community members, refining your code as such. +4. Ensure all tests pass! +5. Once everyone is satisfied, we will merge your code and make a new release. ## Bug reporting diff --git a/README.md b/README.md index ab5bb85b..03b4d8ca 100644 --- a/README.md +++ b/README.md @@ -36,7 +36,7 @@ extensively documented and tested, and extendable for those users who wish to add additional spectroscopy functionalities. There are also a few comprehensive tutorials to help you get started. -# Tutorials +## Tutorials We offer a few tutorials to get you started (with more on the way!) @@ -46,7 +46,7 @@ We offer a few tutorials to get you started (with more on the way!) | 2 | Spectral broadening | Utilities for broadening spectra |[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/AI-multimodal/Lightshow/blob/master/notebooks/01_Ti_K_anatase_broaden.ipynb) | -# Installation +## Installation To install Lightshow, simply use `pip` @@ -64,7 +64,7 @@ export MP_API_KEY="your_Materials_Project_v2_API_key" More details can be found at our [documentation](https://ai-multimodal.github.io/Lightshow/installation.html). -## Development installation +### Development installation For developers: after cloning Lightshow locally, install `pre-commit` via @@ -76,7 +76,7 @@ pre-commit install and check that the tests (below) work correctly. -## Running tests +### Running tests For developers: tests can be run via `pytest`. After cloning, simply use @@ -91,12 +91,12 @@ pytest -v --cov --cov-report xml lightshow/_tests ``` -# Contributing +## Contributing We welcome any and all contributions by the community, including pull requests, bug reports, etc. Please see our [contributing](https://github.com/AI-multimodal/Lightshow/blob/master/CONTRIBUTING.md) document for more details! -## Adding new spectroscopy codes +### Adding new spectroscopy codes Adding new spectroscopy codes requires one to inherit the `_BaseParameters` class from `lightshow.parameters._base`. The new `Parameters(_BaseParameters)` object should have a `write()` method, which must take a target directory as an @@ -105,7 +105,7 @@ either a unit or super cell). The `name` property must also be defined (correspo e.g. "VASP"). Take a look at the examples in the `lightshow.parameters` module for more details! -# Funding acknowledgement +## Funding acknowledgement This research is based upon work supported by the U.S. Department of Energy, Office of Science, Office Basic Energy Sciences, under Award @@ -117,8 +117,6 @@ Contract No. DE-SC0012704. This work received partial funding by the German Rese C.V. acknowledges support by the Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division, through the Midwest Integrated Center for Computational Materials (MICCoM). -## Disclaimer - The Software resulted from work developed under a U.S. Government Contract No. DE-SC0012704 and are subject to the following terms: the U.S. Government is granted for itself and others acting on its behalf a