Merge branch 'main' into dev

.github/workflows/ci.yml

@@ -31,7 +31,7 @@ jobs:
       shell: bash
 
     - name: Upload coverage to Codecov
-      uses: codecov/codecov-action@v3
+      uses: codecov/codecov-action@v4
       with:
         token: ${{ secrets.CODECOV_TOKEN }}
         env_vars: OS,PYTHON

.github/workflows/pylint.yml

@@ -10,18 +10,12 @@ on:
       - '*'
   workflow_dispatch:
 
-permissions:
-  contents: read
-  pull-requests: write
-
 jobs:
   pylint:
 
     runs-on: ubuntu-latest
 
-    permissions:                # Job-level permissions configuration starts here
-      contents: write           # 'write' access to repository contents
-      pull-requests: write      # 'write' access to pull requests
+    permissions: write-all      # Job-level permissions configuration starts here
 
     steps:
     - uses: actions/checkout@master
@@ -63,10 +57,10 @@ jobs:
         head -n3 comment.txt | tail -n 1 | awk '{print $7}'
         head -n3 comment.txt | tail -n 1 | awk '{print $7}' | cut -d '/' -f 1
         score=$(head -n3 comment.txt | tail -n 1 | awk '{print $7}' | cut -d '/' -f 1)
-        if (( $(echo "$score > 9.75" | bc -l) )); then
-          echo "Pylint score is higher than 9.75 and is $score"
+        if (( $(echo "$score > 9.5" | bc -l) )); then
+          echo "Pylint score is higher than 9.5 and is $score"
         else
-          echo "Pylint score is lower than 9.75 and is $score"
+          echo "Pylint score is lower than 9.5 and is $score"
           exit 1
         fi
       shell: bash

README.md

@@ -7,4 +7,21 @@
 
 The main purpose of this package is to provide useful tools for the analysis of the Molecular Dynamics software package [PQ](https://github.com/MolarVerse/PQ). Furthermore, the intent of this package is to enable straightforward implementations of newly developed analysis tools on top of the provided API.
 
-The future development of this package focuses on two main goals. On the one hand the enhancement of the provided analysis tools and extending its API to be compatible with many other different Molecular Dynamics engines. As this project is only a *hobby* project of the maintainers, any contributions considering enhancement or bug fixes are highly welcomed.
+The future development of this package focuses on two main goals. On the one hand the enhancement of the provided analysis tools and extending its API to be compatible with many other different Molecular Dynamics engines. As this project is only a *hobby* project of the maintainers, any contributions considering enhancement or bug fixes are highly welcomed.
+
+## Installation
+
+Install with pip:
+
+    pip install pqanalysis
+
+## Development
+
+Clone the PQAnalysis GitHub repository and navigate into the directory:
+
+    git clone https://github.com/MolarVerse/PQAnalysis.git
+    cd PQAnalysis
+
+Install with pip:
+
+    pip install .