Merge branch 'feature/readme_badges' into develop

yiquintero · Nov 21, 2023 · 8558408 · 8558408
2 parents 03d510c + 55826c5
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diff --git a/.github/workflows/build-and-test-with-lammps-release-branch.yml b/.github/workflows/build-and-test-with-lammps-release-branch.yml
@@ -0,0 +1,56 @@
+name: build-and-test-with-lammps-release-branch # workflow
+
+# Triggers for the jobs in this workflow
+on:
+  push:
+    branches: [ "master", "develop", "*/*" ]
+  pull_request:
+    branches: [ "master", "develop" ]
+
+# Steps to build lammps with octp and run tests
+jobs:
+  build-and-test:
+
+    runs-on: ubuntu-22.04 # GitHub hosted runner (machine) on which lammps will be built
+
+    steps:
+    - name: Checkout OCTP
+      uses: actions/checkout@v4
+      with:
+        path: octp
+
+    - name: Checkout LAMMPS release branch
+      uses: actions/checkout@v4
+      with:
+        repository: lammps/lammps
+        ref: release
+        path: lammps
+
+    - name: Copy OCTP files to LAMMPS src directory
+      run: |
+        cp --verbose octp/src/* lammps/src/
+
+    - name: Install OpenMPI in runner
+      run: |
+        sudo apt-get install openmpi-bin openmpi-common openmpi-doc libopenmpi-dev
+        echo "mpi version"
+        mpicc --showme:version
+
+    - name: Build LAMMPS with OCTP plugin
+      run: |
+        cd lammps/src
+        make yes-asphere
+        make yes-body
+        make yes-class2
+        make yes-dipole
+        make yes-granular
+        make yes-kspace
+        make yes-manybody
+        make yes-molecule
+        make yes-rigid
+        make yes-shock
+        make -j 8 mpi
+        if ! [ -f lmp_mpi ]; then
+          echo "::error:: lammps binary does not exist"
+          exit 1
+        fi
diff --git a/...ws/build-and-test-with-lammps-release.yml → ...d-and-test-with-lammps-stable-release.yml b/...ws/build-and-test-with-lammps-release.yml → ...d-and-test-with-lammps-stable-release.yml
@@ -1,4 +1,4 @@
-name: build-and-test-with-lammps-release # workflow
+name: build-and-test-with-lammps-stable-release # workflow
 
 # Triggers for the jobs in this workflow
 on:

diff --git a/readme.md b/readme.md
@@ -1,9 +1,18 @@
 # OCTP Plugin for LAMMPS
 
-On-the-fly Calculation of Transport Properties of Fluids (OCTP) using the order-n algorithm in Equilibrium Molecular Dynamics. More information on how this plugin works and how this plugin can be used with LAMMPS is thoroughly explained in the work by [Jamali et al. J. Chem. Inf. Model. 2019, 59, 4, 1290-1294](https://pubs.acs.org/doi/10.1021/acs.jcim.8b00939). 
+On-the-fly Calculation of Transport Properties of Fluids (OCTP) using the order-n algorithm in Equilibrium Molecular Dynamics. More information on how this plugin works and how this plugin can be used with [LAMMPS](https://www.lammps.org/) is thoroughly explained in the work by [Jamali et al. J. Chem. Inf. Model. 2019, 59, 4, 1290-1294](https://pubs.acs.org/doi/10.1021/acs.jcim.8b00939). 
 
 This plugin consists of two new compute commands (position and rdf/ext) and one new fix command (ordern) for LAMMPS. For more information on the use of these new commands as well as a LAMMPS input file for the calcualation of transport properties for a water-methanol mixture, the user is referred to the work of Jamali et al. 
 
+## Compatibility
+
+| OCTP branch | LAMMPS | Status | 
+|-------------|--------|--------|
+| [master](https://github.com/yiquintero/octp/tree/master) | [stable_23Jun2022_update4](https://github.com/lammps/lammps/releases/tag/stable_23Jun2022_update4) | [![Build and Test](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-stable-release.yml/badge.svg?branch=master)](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-stable-release.yml)
+| [master](https://github.com/yiquintero/octp/tree/master) | [release branch](https://github.com/lammps/lammps/tree/release) | [![Build and Test](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-release-branch.yml/badge.svg?branch=master)](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-release-branch.yml)
+| [develop](https://github.com/yiquintero/octp/tree/develop) | [stable_23Jun2022_update4](https://github.com/lammps/lammps/releases/tag/stable_23Jun2022_update4) | [![Build and Test](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-stable-release.yml/badge.svg?branch=develop)](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-stable-release.yml)
+| [develop](https://github.com/yiquintero/octp/tree/develop) | [release branch](https://github.com/lammps/lammps/tree/release) | [![Build and Test](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-release-branch.yml/badge.svg?branch=develop)](https://github.com/yiquintero/octp/actions/workflows/build-and-test-with-lammps-release-branch.yml)
+
 ## Installation
 
 It is not possible to use the OCTP plugin with pre-built LAMMPS binaries or installations. To use any of the OCTP commands, the source code from LAMMPS and the plugin need to be compiled together - i.e. LAMMPS needs to be built from source. On Linux: