Actions

.github/workflows/build.yml

@@ -0,0 +1,77 @@
+# Name of the GitHub Action
+name: Build plugin on Pull Request
+
+# Specify when the Action should be triggered: when a pull request is opened against the 'devel' or 'master' branch
+on:
+  pull_request:
+    branches: [devel, master]
+
+# Define the job that should be run
+jobs:
+  build:
+    # Specify the machine to run the job on
+    runs-on: ubuntu-latest
+
+    # Define the steps to be taken in the job
+    steps:
+    # Installing scipion and miniconda dependencies
+    - name: Install dependencies
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y wget gcc g++ libopenmpi-dev make
+
+    # Installing Miniconda
+    - name: Install Miniconda
+      working-directory: ${{ github.workspace }}/../
+      run: |
+        wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
+        bash Miniconda3-latest-Linux-x86_64.sh -b -p miniconda/
+        source miniconda/etc/profile.d/conda.sh
+        conda update -n base -c defaults conda -y
+
+    # Installing Scipion
+    - name: Install Scipion
+      working-directory: ${{ github.workspace }}/../
+      run: |
+        eval "$(miniconda/bin/conda shell.bash hook)"
+        pip3 install --user scipion-installer
+        python3 -m scipioninstaller -conda -noXmipp -noAsk scipion
+
+    # Installing scipion-chem
+    # Checkout to Pull Request branch if exists, by default stays in devel
+    - name: Install scipion-chem (in branch ${{ github.head_ref }} if exists)
+      working-directory: ${{ github.workspace }}/../
+      env:
+        REPO_NAME: scipion-chem
+        BRANCH_NAME: ${{ github.head_ref }}
+      run: |
+        git clone https://github.com/scipion-chem/$REPO_NAME.git
+        if [ $(git ls-remote --heads https://github.com/scipion-chem/$REPO_NAME.git $BRANCH_NAME | wc -l) -eq 1 ]; then
+          cd $REPO_NAME && git checkout $BRANCH_NAME
+        fi
+        scipion/scipion3 installp -p $REPO_NAME --devel
+
+    # Installing scipion-chem-autodock
+    # Checkout to Pull Request branch if exists, by default stays in devel
+    - name: Install scipion-chem-autodock (in branch ${{ github.head_ref }} if exists)
+      working-directory: ${{ github.workspace }}/../
+      env:
+        REPO_NAME: scipion-chem-autodock
+        BRANCH_NAME: ${{ github.head_ref }}
+      run: |
+        git clone https://github.com/scipion-chem/$REPO_NAME.git
+        if [ $(git ls-remote --heads https://github.com/scipion-chem/$REPO_NAME.git $BRANCH_NAME | wc -l) -eq 1 ]; then
+          cd $REPO_NAME && git checkout $BRANCH_NAME
+        fi
+        scipion/scipion3 installp -p $REPO_NAME --devel
+
+    # Check out the repository in the pull request
+    - name: Checkout repository
+      uses: actions/checkout@v3
+      with:
+        ref: ${{ github.head_ref }}
+
+    # Install plugin from the pull request using the Scipion3 installp command
+    - name: Install plugin from pull request
+      working-directory: ${{ github.workspace }}
+      run: ../scipion/scipion3 installp -p . --devel

rosetta/runTests.py

@@ -0,0 +1,20 @@
+# General imports
+import subprocess, sys
+
+def runTests():
+	"""
+	This function runs the runTests.py script inside package pwchem.
+	Note: To run this script, the scipion3 env must be active.
+	"""
+	# Define the command to run the script
+	command = ["python", "-m", "pwchem.runTests"] + sys.argv[1:]
+
+	# Run the script as a separate process
+	try:
+		subprocess.run(command, check=True)
+	except subprocess.CalledProcessError:
+		sys.exit(1)
+
+# Call to main execution
+if __name__ == "__main__":
+	runTests()

rosetta/testData.json

@@ -0,0 +1,14 @@
+{
+	"datasets": ["model_building_tutorial", "smallMolecules"],
+	"skippable": {
+		"gpu": [
+
+		],
+		"dependencies": [
+
+		],
+		"others": [
+
+		]
+	}
+}