Merge pull request #338 from usnistgov/develop

Add additional installations

.github/workflows/install_ai.yml

@@ -1,4 +1,4 @@
-name: Test All Installations
+name: Test AI Installations
 
 on: [push, pull_request]
 

.github/workflows/install_es.yml

@@ -0,0 +1,42 @@
+name: Test ES Installations
+
+on: [push, pull_request]
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ["3.10"]  # Matrix with different Python versions
+    steps:
+      # Step 1: Check out the repository
+      - name: Check out code
+        uses: actions/checkout@v3
+
+      # Step 2: Set up Miniconda
+      - name: Set up Miniconda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          python-version: ${{ matrix.python-version }}
+          activate-environment: test_env
+
+      # Step 3: Run all installation scripts for each Python version
+      - name: Run installation scripts
+        shell: bash -l {0}
+        run: |
+          for script in jarvis_leaderboard/installations/ES/*.sh; do
+            # Extract script name to use as the environment name (without extension)
+            env_name=$(basename "$script" .sh)-${{ matrix.python-version }}
+            echo "Creating Conda environment: $env_name with Python ${{ matrix.python-version }}"
+            conda create -n "$env_name" python=${{ matrix.python-version }} -y
+            echo "Activating environment: $env_name"
+            conda activate "$env_name"
+            echo "Running $script"
+            chmod +x "$script"
+            bash "$script" || { echo "Error: $script failed"; exit 1; }
+            echo "Deactivating environment: $env_name"
+            conda deactivate
+            echo "Removing environment: $env_name"
+            conda env remove -n "$env_name" -y
+          done

.github/workflows/install_ff.yml

@@ -0,0 +1,42 @@
+name: Test FF Installations
+
+on: [push, pull_request]
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ["3.10"]  # Matrix with different Python versions
+    steps:
+      # Step 1: Check out the repository
+      - name: Check out code
+        uses: actions/checkout@v3
+
+      # Step 2: Set up Miniconda
+      - name: Set up Miniconda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          python-version: ${{ matrix.python-version }}
+          activate-environment: test_env
+
+      # Step 3: Run all installation scripts for each Python version
+      - name: Run installation scripts
+        shell: bash -l {0}
+        run: |
+          for script in jarvis_leaderboard/installations/FF/*.sh; do
+            # Extract script name to use as the environment name (without extension)
+            env_name=$(basename "$script" .sh)-${{ matrix.python-version }}
+            echo "Creating Conda environment: $env_name with Python ${{ matrix.python-version }}"
+            conda create -n "$env_name" python=${{ matrix.python-version }} -y
+            echo "Activating environment: $env_name"
+            conda activate "$env_name"
+            echo "Running $script"
+            chmod +x "$script"
+            bash "$script" || { echo "Error: $script failed"; exit 1; }
+            echo "Deactivating environment: $env_name"
+            conda deactivate
+            echo "Removing environment: $env_name"
+            conda env remove -n "$env_name" -y
+          done

.github/workflows/install_qc.yml

@@ -0,0 +1,42 @@
+name: Test QC Installations
+
+on: [push, pull_request]
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ["3.10"]  # Matrix with different Python versions
+    steps:
+      # Step 1: Check out the repository
+      - name: Check out code
+        uses: actions/checkout@v3
+
+      # Step 2: Set up Miniconda
+      - name: Set up Miniconda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          auto-update-conda: true
+          python-version: ${{ matrix.python-version }}
+          activate-environment: test_env
+
+      # Step 3: Run all installation scripts for each Python version
+      - name: Run installation scripts
+        shell: bash -l {0}
+        run: |
+          for script in jarvis_leaderboard/installations/QC/*.sh; do
+            # Extract script name to use as the environment name (without extension)
+            env_name=$(basename "$script" .sh)-${{ matrix.python-version }}
+            echo "Creating Conda environment: $env_name with Python ${{ matrix.python-version }}"
+            conda create -n "$env_name" python=${{ matrix.python-version }} -y
+            echo "Activating environment: $env_name"
+            conda activate "$env_name"
+            echo "Running $script"
+            chmod +x "$script"
+            bash "$script" || { echo "Error: $script failed"; exit 1; }
+            echo "Deactivating environment: $env_name"
+            conda deactivate
+            echo "Removing environment: $env_name"
+            conda env remove -n "$env_name" -y
+          done

README.md

@@ -1,5 +1,8 @@
 ![Leaderboard actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/test_build.yml/badge.svg)
-![Leaderboard installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_ai.yml/badge.svg)
+![Leaderboard AI installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_ai.yml/badge.svg)
+![Leaderboard ES installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_es.yml/badge.svg)
+![Leaderboard FF installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_ff.yml/badge.svg)
+![Leaderboard QC installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_qc.yml/badge.svg)
 ![GitHub repo size](https://img.shields.io/github/repo-size/usnistgov/jarvis_leaderboard)
 [![name](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/Analyzing_data_in_the_JARVIS_Leaderboard.ipynb)
 [![Downloads](https://pepy.tech/badge/jarvis_leaderboard)](https://pepy.tech/project/jarvis_leaderboard)

docs/index.md

@@ -168,7 +168,10 @@ In addition to prediction results, we aim to capture the underlying software, ha
 As a minimum check, we test rebuilding of the leaderboard and installations of software using GitHub actions.
 
 ![Leaderboard actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/test_build.yml/badge.svg)
-![Leaderboard installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_ai.yml/badge.svg)
+![Leaderboard AI installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_ai.yml/badge.svg)
+![Leaderboard ES installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_es.yml/badge.svg)
+![Leaderboard FF installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_ff.yml/badge.svg)
+![Leaderboard QC installation actions](https://github.com/usnistgov/jarvis_leaderboard/actions/workflows/install_qc.yml/badge.svg)
 
 
 <!--number_of_benchmarks--> - Number of benchmarks: 296

jarvis_leaderboard/__init__.py

@@ -1,2 +1,2 @@
 """Version number."""
-__version__ = "2024.7.26"
+__version__ = "2024.10.10"

jarvis_leaderboard/installations/ES/abinit_linux_conda_colab.sh

@@ -1,5 +1,5 @@
 #!/bin/bash
 
-conda install pandas numpy matplotlib abinit abipy --quiet
+conda install pandas numpy matplotlib abinit abipy -c conda-forge --quiet
 
 # Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/ABINIT_Example.ipynb

jarvis_leaderboard/installations/ES/gpaw_linux_pip_colab.sh

@@ -1,6 +1,10 @@
 #!/bin/bash
-apt install python3-mpi4py cython3 libxc-dev gpaw-data
-pip -q install gpaw
+sudo apt-get update
+sudo apt-get install libxc-dev
+sudo apt install python3-mpi4py cython3 libxc-dev gpaw-data
+conda install gpaw -c conda-forge
+#pip -q install ase 
+#pip -q install gpaw
 gpaw test
 
 #Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/GPAW_Colab.ipynb

jarvis_leaderboard/installations/ES/qe_linux_conda_colab.sh

@@ -0,0 +1,11 @@
+#!/bin/bash
+# May not be efficient
+conda install qe -c conda-forge
+#sudo apt-get update
+#sudo apt-get install -y libfftw3-3 libfftw3-dev libfftw3-doc
+#git clone https://github.com/QEF/q-e.git
+#cd q-e
+#DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
+#make pw
+# make ph
+# Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/JARVIS_QuantumEspressoColab_Basic_Example.ipynb

jarvis_leaderboard/installations/ES/qe_linux_make_colab.sh

@@ -1,8 +1,9 @@
 #!/bin/bash
-apt-get install -y libfftw3-3 libfftw3-dev libfftw3-doc
+sudo apt-get update
+sudo apt-get install -y libfftw3-3 libfftw3-dev libfftw3-doc
 git clone https://github.com/QEF/q-e.git
 cd q-e
-!DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
-make pw
+#DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
+#make pw
 # make ph
 # Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/JARVIS_QuantumEspressoColab_Basic_Example.ipynb

jarvis_leaderboard/installations/ES/qmcpack_linux_make_colab.sh

@@ -1,8 +1,9 @@
 #!/bin/bash
-apt-get install -y libfftw3-3 libfftw3-dev libfftw3-doc
+sudo apt-get update
+sudo apt-get install -y libfftw3-3 libfftw3-dev libfftw3-doc
 git clone https://github.com/QEF/q-e.git
 cd q-e
-!DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
+DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
 make pw
 # make ph
 

jarvis_leaderboard/installations/ES/tb3py_linux_conda_colab.sh

@@ -1,8 +1,8 @@
 #!/bin/bash
 
-conda install conda-forge::julia -y --quiet
-julia -e 'using Pkg; pkg"add '$PKG'; precompile;"' &> /dev/null
-julia -e 'using Pkg; Pkg.add(url = "https://github.com/usnistgov/ThreeBodyTB.jl")' &> /dev/null
-julia -e 'using Pkg; Pkg.add("Plot")' &> /dev/null
-pip install -q jarvis-tools
+#conda install conda-forge::julia -y --quiet
+#julia -e 'using Pkg; pkg"add '$PKG'; precompile;"' &> /dev/null
+#julia -e 'using Pkg; Pkg.add(url = "https://github.com/usnistgov/ThreeBodyTB.jl")' &> /dev/null
+#julia -e 'using Pkg; Pkg.add("Plot")' &> /dev/null
+#pip install -q jarvis-tools
 # Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/tb3py.ipynb

jarvis_leaderboard/installations/FF/lammps_linux_conda_colab.sh

@@ -1,3 +1,3 @@
-conda install lammps jarvis-tools -y --quiet
+conda install lammps jarvis-tools -c conda-forge -y --quiet
 
 # Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/JARVIS_LAMMPS_tutorial.ipynb

jarvis_leaderboard/installations/QC/qiskit_linux_pip_colab.sh

@@ -0,0 +1,2 @@
+pip install -q jarvis-tools qiskit==0.43.1
+# Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/JARVIS_LAMMPS_tutorial.ipynb

setup.py

@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="jarvis_leaderboard",  # Replace with your own username
-    version="2024.7.26",
+    version="2024.10.10",
     author="Kamal Choudhary",
     author_email="[email protected]",
     description="jarvis_leaderboard",