diff --git a/.github/workflows/python-run-pytest.yml b/.github/workflows/python-run-pytest.yml index 35f518c..5053b56 100644 --- a/.github/workflows/python-run-pytest.yml +++ b/.github/workflows/python-run-pytest.yml @@ -1,4 +1,4 @@ -name: Python Package using Pip and Venv +name: Integration tests on: [push, pull_request] diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..6f58427 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) [2024] [Sangjoon Lee] + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/README.md b/README.md index b4f7cfc..74dbf58 100644 --- a/README.md +++ b/README.md @@ -2,6 +2,13 @@ ![Header](https://s9.gifyu.com/images/SViLp.png) +![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) +![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) +![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) + + +[![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) + ## Description CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of minimum bond length and atomic mixing information from a CIF (Crystallographic Information File) file. CBA constructs a supercell and determines the minimum bond length from each atomic site. CBA repeats the extraction process for each file in the selected folder. The outputs are saved in both JSON and Excel formats. Additionally, CBA generates histograms for a graphical overview of bond lengths and a text file that enumerates bond pair counts and unobserved bonding pairs.