Merge pull request #432 from tequilahub/v.1.9.10

V.1.9.10

Author: kottmanj

.github/workflows/ci_backends.yml

@@ -16,7 +16,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: ['3.10']
+        python-version: ['3.11']
         include:
           - os: ubuntu-latest
             cxx: /usr/bin/g++-14
@@ -26,6 +26,37 @@ jobs:
       uses: actions/setup-python@v1
       with:
         python-version: ${{ matrix.python-version }}
+
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        auto-activate-base: false
+                
+    - name: Install CUDA-Q
+      run: |
+          cuda_version=12.4.0
+          conda create -y -n cudaq-env python=3.11 pip
+          conda install -y -n cudaq-env -c "nvidia/label/cuda-${cuda_version}" cuda
+          conda install -y -n cudaq-env -c conda-forge mpi4py "openmpi>=5.0.3" cxx-compiler
+          conda env config vars set -n cudaq-env LD_LIBRARY_PATH="$CONDA_PREFIX/envs/cudaq-env/lib:$LD_LIBRARY_PATH"
+          conda env config vars set -n cudaq-env MPI_PATH="$CONDA_PREFIX/envs/cudaq-env"
+          
+          source $(conda info --base)/etc/profile.d/conda.sh
+          conda activate cudaq-env
+
+          # install dependencies inside cudaq-env so tequila is recognized 
+          python -m pip install --upgrade pip
+          pip install -r requirements.txt
+          pip install "qulacs" "qiskit==1.*" "qiskit-aer"
+          pip install -e .
+
+          # Export MPI_PATH manually into the shell for the build
+          export MPI_PATH="$CONDA_PREFIX"
+          
+          pip install cudaq
+          
+          # Now it can find mpi.h
+          source $CONDA_PREFIX/lib/python3.11/site-packages/distributed_interfaces/activate_custom_mpi.sh
+                    
     - name: Install spex
       run: |
         python -m pip install --upgrade pip
@@ -34,18 +65,28 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         pip install -r requirements.txt
-        pip install "qiskit" "qulacs"
+        # TODO: Update to Qiskit 2.0
+        pip install "qulacs" "qiskit==1.*" "qiskit-aer"
         # pip install cirq # installs too much stuff currently
+        pip install "mqt.ddsim==2.0.0b2" # requires qiskit<2
         pip install -e . 
     - name: Lint with flake8
       run: |
         pip install flake8
         # stop the build if there are Python syntax errors or undefined names
-        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+        # exclude simulator_cudaq.py due to its unique syntax - gates in kernel would otherwise be recognized as undeclared variables 
+        flake8 . --exclude=simulator_cudaq.py --count --select=E9,F63,F7,F82 --show-source --statistics
         # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+        flake8 . --exclude=simulator_cudaq.py --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
     - name: Test quantum backends
-      run: | 
+      run: |
+        echo "import tequila as tq" > test_ci_installation.py
+        # re initialise conda env for cudaq before running tests 
+        source $(conda info --base)/etc/profile.d/conda.sh
+        conda activate cudaq-env
+        echo "assert ('qulacs' in tq.INSTALLED_SIMULATORS)" >> test_ci_installation.py
+        echo "assert ('cudaq' in tq.INSTALLED_SIMULATORS)" >> test_ci_installation.py
+        python test_ci_installation.py
         pytest -m "not dependencies" tests/test_simulator_backends.py --slow
         pytest -m "not dependencies" tests/test_recompilation_routines.py --slow
         pytest -m "not dependencies" tests/test_noise.py --slow
@@ -55,4 +96,5 @@ jobs:
         pytest -m "not dependencies" tests/test_scipy.py --slow
         pytest -m "not dependencies" tests/test_gd_optimizer.py --slow
         pytest -m "not dependencies" tests/test_mappings.py --slow
-
+        pip install "quimb"
+        pytest -m "not dependencies" tests/test_circuit_unitary.py --slow

.github/workflows/ci_basic.yml

@@ -28,13 +28,15 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         pip install -r requirements.txt
+        # test default simulator against in-house simulator
+        pip install git+https://github.com/Mikel-Ma/spex@devel
     - name: Lint with flake8
       run: |
         pip install flake8
         # stop the build if there are Python syntax errors or undefined names
-        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+        flake8 . --exclude=simulator_cudaq.py --count --select=E9,F63,F7,F82 --show-source --statistics
         # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+        flake8 . --exclude=simulator_cudaq.py --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
     - name: Test basic installation
       run: |
               pip install -e .

.github/workflows/ci_basic_autograd.yml

@@ -34,9 +34,9 @@ jobs:
       run: |
         pip install flake8
         # stop the build if there are Python syntax errors or undefined names
-        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+        flake8 . --exclude=simulator_cudaq.py --count --select=E9,F63,F7,F82 --show-source --statistics
         # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+        flake8 . --exclude=simulator_cudaq.py --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
     - name: Test basic installation
       run: |
               pip install -e .

.github/workflows/ci_chemistry_madness.yml

@@ -10,54 +10,50 @@ on:
     branches: [ master, devel ]
 
 jobs:
-
   build:
-
     runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        python-version: [3.9]
 
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v1
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: madness basics
-      run: |
-        python -m pip install --upgrade pip
-        python -m pip install -r requirements.txt
-        python -m pip install -e .
-        cd tests
-        ls
-        pytest test_chemistry_madness.py
-        cd ../
+      - name: Checkout the code
+        uses: actions/checkout@v3
+
+      - name: Set up Conda
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          miniconda-version: 'latest'
+          auto-activate-base: false
+          python-version: '3.10' 
+          
+      - name: Initialize Conda for the shell
+        run: |
+          which conda
+          # Initialize Conda
+          conda init bash
+          # Restart the shell to apply changes
+          bash 
+          
+      - name: Create Conda environment and install Psi4
+        run: |
+          # Create Conda environment with Python 3.10
+          conda create --name psi4_env python=3.10 -y
+          # Install Psi4 via Conda
+          # some issue with qcelemental where imports fail for pydantic>2
+          #conda install -n psi4_env -c conda-forge pydantic=1.*
+          #conda install -n psi4_env -c psi4 psi4 -y
+          conda install -n psi4_env psi4 python=3.10 -c conda-forge 
+      - name: Verify Python version with conda run
+        run: |
+          # Verify Python version inside the environment
+          conda run -n psi4_env python --version
+          echo "import psi4" > asd.py
+          echo "print(psi4.__version__)" >> asd.py
+          conda run -n psi4_env python asd.py
+
+      - name: Set up virtual environment and run tests
+        run: |
 
-    - name: Install and test Psi4 interface
-      run: |
-        ver=$(python -c"import sys; print(sys.version_info.minor)")
-        fullver=$(echo "3.$ver")
-        wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh;
-        export CONDABASE=$HOME/miniconda
-        bash miniconda.sh -b -p $CONDABASE
-        export PATH=$CONDABASE:$PATH
-        export PATH="$CONDABASE/bin:$PATH"
-        conda update -q conda
-        conda create -n test_psi4 python=$fullver
-        conda init bash
-        bash
-        source $HOME/.bashrc
-        source $CONDABASE/bin/activate
-        conda activate test_psi4
-        conda install psi4 python=3.9 -c conda-forge
-        python -m pip install --upgrade pip
-        python -m pip install -r requirements.txt
-        python -m pip install -e .
-        python -m pip install pyscf
-        python -m pip install 'h5py <= 3.1'
-        cd tests
-        ls
-        pytest test_chemistry.py
-        pytest test_adapt.py
-        cd ../
+          conda run -n psi4_env pip install -e .
+          conda run -n psi4_env pip install pyscf pytest
+          cp -r tests/data data
+          conda run -n psi4_env pytest tests/test_chemistry.py
+          conda run -n psi4_env pytest tests/test_adapt.py

.github/workflows/ci_chemistry_psi4.yml

@@ -0,0 +1,13 @@
+name: Formatter and Linter
+on: [ push, pull_request ]
+
+jobs:
+  ruff:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: astral-sh/ruff-action@v3
+        with:
+          version: "0.12.1"
+      - run: "ruff format --check --diff"
+      - run: "ruff check"

.github/workflows/ci_ruff.yml

@@ -134,3 +134,7 @@ dmypy.json
 /tests/experiment.py
 /tests/other_thing.py
 /examples/SearchProgress/search_progress.db
+
+
+# so you don't accidentaly push the lrz_key
+config.py

.gitignore

@@ -18,8 +18,8 @@ Further sources:
 - [talks and slides](https://kottmanj.github.io/talks_and_material/)  
 
 # Installation
-Recommended Python version is 3.9 (3.10).   
-Tequila supports linux, osx and windows. However, not all optional dependencies are supported on windows.  
+Recommended Python version is 3.10 (3.11).   
+Tequila supports linux, osx and windows. However, not all optional dependencies (especially chemistry) are supported on windows.  
 
 ## Install from PyPi
 **Do not** install like this: (Minecraft lovers excluded)
@@ -30,7 +30,7 @@ You can install tequila from PyPi as:
 pip install tequila-basic
 ```
 this will install tequila with all essential dependencies.
-We recommend to install some fast quantum backends, like qulacs or qibo, as well.
+We recommend to install some fast quantum backends, like qulacs, as well.
 Those can be installed before or after you install tequila.
 ```bash
 # install basic tequila
@@ -131,7 +131,7 @@ print("VQE : {:+2.8}f".format(result.energy))
 print("FCI : {:+2.8}f".format(fci))
 ```
 
-Do you want to create your own methods? Check out the [tutorials](https://github.com/tequilahub/tequila-tutorials)!
+Do you want to create your own methods? Check out the [tutorials]([https://github.com/tequilahub/tequila-tutorials](https://tequilahub.github.io/tequila-tutorials/))!
 
 # Some Research projects using Tequila
 J.S. Kottmann, A. Anand, A. Aspuru-Guzik.  
@@ -308,9 +308,11 @@ Here is how that works:
 1. Make a fork of `tequila` to your own github account.
 2. Checkout the `devel` branch and make sure it is up to date with the main [github repository](https://github.com/aspuru-guzik-group/tequila).
 3. Create and checkout a new branch from `devel` via `git branch pr-my-branch-name` followed by `git checkout pr-my-branch-name`. By typing `git branch` afterwards you can check which branch is currently checked out on your computer.
-4. Introduce changes to the code and commit them with git.
-5. Push the changes to *your* github account
-6. Log into github and create a pull request to the main [github repository](https://github.com/aspuru-guzik-group/tequila). The pull-request should be directed to the `devel` branch (but we can also change that afterwards).
+4. Introduce changes to the code.
+5. Format your code using [Ruff](https://github.com/astral-sh/ruff).
+  You can install Ruff with `pip install ruff`, then run the formatter with `ruff format` and the linter with `ruff check` (most IDEs also provide a way of integrating Ruff and doing this automatically).
+6. Commit them with git and push the changes to *your* github account
+7. Log into github and create a pull request to the main [github repository](https://github.com/aspuru-guzik-group/tequila). The pull-request should be directed to the `devel` branch (but we can also change that afterwards).
 
 If you plan to introduce major changes to the base library it can be beneficial to contact us first.
 This way we might be able to avoid conflicts before they arise.
@@ -378,4 +380,3 @@ They can be installed for example over visual studio.
 Tequila runs on Mac OSX.
 You might get in trouble with installing qulacs since it currently does not work with Apple's clang compiler.
 You need to install latest GNU compile (at least gcc-7 and g++7) and set them as default before installing qulacs over pip.
-

README.md

@@ -1,4 +1,5 @@
 """Pytest configuration."""
+
 import pytest