diff --git a/.github/workflows/pytests_debug.yml b/.github/workflows/pytests_debug.yml
deleted file mode 100644
index c7ebe382..00000000
--- a/.github/workflows/pytests_debug.yml
+++ /dev/null
@@ -1,274 +0,0 @@
-# This is testing the python versions *other than* the
-#   one in the QUIP Docker, which is 3.7.10 at the time
-#   of writing this. Coverage is disabled.
-
-name: Python Package and tests (debug)
-
-# on all push actions AND can be triggered manually as well
-on:
-  workflow_dispatch:
-  pull_request:
-
-jobs:
-  build-and-test:
-    runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        python-version: [ "3.9" ]
-      max-parallel: 5
-    env:
-      coverage-on-version: "3.9"
-      use-mpi: True
-      PIP_CONSTRAINT: pip_constraint.txt
-    defaults:
-      run:
-        shell: bash -l {0}
-
-    steps:
-      - uses: actions/checkout@v4
-
-      - name: Set up python ${{ matrix.python-version }} via conda
-        uses: conda-incubator/setup-miniconda@v3
-        with:
-          auto-update-conda: true
-          python-version: ${{ matrix.python-version }}
-
-      - name: Check python version
-        run: |
-          which python3
-          python3 --version
-
-      - name: Install dependencies from pip
-        run: |
-          echo "numpy<2" >> $PIP_CONSTRAINT
-          python3 -m pip install wheel setuptools numpy scipy click matplotlib pyyaml spglib 'rdkit<2023' flake8 pytest pytest-cov requests
-
-      - name: Install latest ASE from pypi
-        run: |
-          echo PIP_CONSTRAINT $PIP_CONSTRAINT
-          python3 -m pip install ase 
-          echo -n "ASE VERSION "
-          python3 -c "import ase; print(ase.__file__, ase.__version__)"
-
-      - name: Install intel-oneapi-mkl for phono3py
-        run: |
-          # based on
-          #   https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-download.html?operatingsystem=linux&distributions=aptpackagemanager
-          # download the key to system keyring
-          wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
-          # add signed entry to apt sources and configure the APT client to use Intel repository:
-          echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
-          sudo apt update
-          sudo apt install intel-oneapi-mkl
-          sudo apt install intel-oneapi-mkl-devel
-
-      - name: Install phono3py from source
-        run: |
-            # find mklvars
-            for pkg in $( apt list --installed | fgrep "installed" | fgrep "mkl" | sed "s#/.*##" ); do
-                if dpkg -L $pkg | egrep -q 'env/vars.sh$'; then
-                    mklvars=$( dpkg -L $pkg | egrep 'env/vars.sh$' )
-                    break
-                fi
-            done
-            if [ $( echo $mklvars | wc -w ) != 1 ]; then
-                echo "wrong number of  mkl setvars.sh '$mklvars'" 1>&2
-                exit 1
-            fi
-            source $mklvars intel64
-
-            export PIP_CONSTRAINT=$PWD/$PIP_CONSTRAINT
-
-            git clone https://github.com/phonopy/phonopy
-            cd phonopy
-            echo python3 -m pip install -e . -vvv
-            python3 -m pip install -e . -vvv
-            cd ..
-
-            git clone https://github.com/phonopy/phono3py
-            cd phono3py
-            python3 -m pip install -e . -vvv
-            cd ..
-
-      - name: Install Quippy from PyPI
-        run: python3 -m pip install quippy-ase
-
-      - name: Install xTB (before things that need pandas like MACE and wfl, since it will break pandas-numpy compatibility by downgrading numpy)
-        run: |
-          conda install -c conda-forge xtb-python
-          python3 -m pip install typing-extensions
-          # install pandas now to encourage compatible numpy version after conda regressed it
-          python3 -m pip install pandas
-
-      - name: MACE
-        run: |
-          echo "search for torch version"
-          set +o pipefail
-          # search for available torch version with +cpu support
-          for torch_version_test in $( python3 -m pip install torch== 2>&1 | fgrep 'from versions' | 
-                                       sed -e 's/.*from versions: //' -e 's/)//' -e 's/,[ ]*/\n/g' | tac ); do
-              set +e
-              python3 -m pip install --dry-run torch==${torch_version_test}+cpu \
-                                     -f https://download.pytorch.org/whl/torch_stable.html > /dev/null 2>&1
-              search_stat=$?
-              set -e
-              if [ $search_stat == 0 ]; then
-                  torch_version=${torch_version_test}
-                  break
-              fi
-          done
-          if [ -z $torch_version ]; then
-              echo "Failed to find any pytorch version with +cpu variant" 1>&2
-              exit 1
-          fi
-          echo "found torch version ${torch_version}+cpu, installing"
-          python3 -m pip install torch==${torch_version}+cpu -f https://download.pytorch.org/whl/torch_stable.html
-          echo "installing mace"
-          python3 -m pip install git+https://github.com/ACEsuit/mace.git@main
-          python3 -c "import mace; print(mace.__file__)"
-
-          ##DEBUG - name: Julia and ace fit
-        ##DEBUG run: |
-            ##DEBUG python3 -m pip install threadpoolctl
-            ##DEBUG wget https://julialang-s3.julialang.org/bin/linux/x64/1.8/julia-1.8.1-linux-x86_64.tar.gz
-            ##DEBUG tar xzf julia-1.8.1-linux-x86_64.tar.gz
-            ##DEBUG # note that this hardwires a particular compatible ACE1pack version
-            ##DEBUG echo 'using Pkg; pkg"registry add https://github.com/JuliaRegistries/General"; pkg"registry add https://github.com/JuliaMolSim/MolSim.git"; pkg"add ACE1pack@0.0, ACE1, JuLIP, IPFitting, ASE"' > ace1pack_install.jl
-            ##DEBUG ${PWD}/julia-1.8.1/bin/julia ace1pack_install.jl
-
-      - name: Install wfl (expyre and universalSOAP are dependencies)
-        run: python3 -m pip install .
-
-      - name: Install Quantum Espresso
-        run: |
-          sudo apt-get install --no-install-recommends quantum-espresso
-
-      - name: Install MOPAC
-        run: |
-          wget https://github.com/openmopac/mopac/releases/download/v22.0.6/mopac-22.0.6-linux.tar.gz
-          tar -xzvf mopac-22.0.6-linux.tar.gz
-
-      - name: add mopac to path
-        run: echo $GITHUB_WORKSPACE/mopac-22.0.6-linux/bin >> $GITHUB_PATH
-
-      - name: Install buildcell
-        run: |
-          sudo apt-get install gfortran
-          wget https://www.mtg.msm.cam.ac.uk/system/files/documents/airss-0.9.1.tgz
-          tar xzf airss-0.9.1.tgz
-          cd airss-0.9.1
-          make buildcell
-          mkdir -p $HOME/bin
-          cp src/buildcell/src/buildcell $HOME/bin/
-          cd ..
-
-      - name: Add buildcell to system path
-        run: |
-          echo $HOME/bin >> $GITHUB_PATH
-
-      - name: Install MPI dependencies
-        if: env.use-mpi
-        run: |
-          # this can eaily be turned off if needed
-          conda install -c conda-forge mpi4py openmpi pytest-mpi
-          python3 -m pip install mpipool
-
-      - name: Install and configure slurm and ExPyRe
-        run: |
-          sudo apt-get install -u slurm-wlm mailutils
-          echo "SLURM apt-get done, doing local configuration"
-          host_s=$( hostname -s )
-          if [ -f /etc/slurm/slurm.conf ]; then sudo mv /etc/slurm/slurm.conf /etc/slurm/slurm.conf.orig; fi
-          sudo bash -c 'gzip -cd /usr/share/doc/slurmd/examples/slurm.conf.simple.gz > /etc/slurm/slurm.conf'
-          # sudo sed -E -i -e "s/^\s*ClusterName\s*=.*/ClusterName=github_expyre_test/" /etc/slurm/slurm.conf
-          sudo bash -c 'sed -E -i -e "s/^\s*SlurmctldHost\s*=.*/SlurmctldHost=_HOST_/" /etc/slurm/slurm.conf'
-          # sudo sed -E -i -e "s/^\s*DefaultStorageHost\s*=.*/DefaultStorageHost=none" /etc/slurm/slurm.conf
-          sudo bash -c 'echo "NodeName=_HOST_ CPUs=2 Weight=1 Sockets=1 CoresPerSocket=2 ThreadsPerCore=1 RealMemory=1000" >> /etc/slurm/slurm.conf'
-          sudo bash -c 'echo "PartitionName=standard Default=YES AllocNodes=_HOST_ Nodes=ALL State=UP" >> /etc/slurm/slurm.conf'
-          sudo sed -i -e "s/_HOST_/$host_s/g" /etc/slurm/slurm.conf
-          sudo mkdir -p /var/log/slurm
-          sudo mkdir -p /var/spool/slurmd
-          sudo service slurmd start
-          sudo service slurmctld start
-          sleep 5
-          echo "sinfo -s --long"
-          sinfo -s --long
-          mkdir $HOME/.expyre
-          cp .github/workflows_assets/config.json $HOME/.expyre
-
-      - name: Set up pw.x for running in wfl
-        run: |
-          echo "which pw.x"
-          which pw.x
-          ls -l /usr/bin/pw.x
-          export PYTEST_WFL_ASE_ESPRESSO_COMMAND=pw.x
-
-      - name: Lint with flake8
-        run: |
-          # stop the build if there are Python syntax errors or undefined names
-          flake8 wfl/ --count --select=E9,F63,F7,F82 --show-source --statistics
-          # exit-zero treats all errors as warnings.
-          flake8 wfl/ --count --exit-zero --max-complexity=20 --max-line-length=140 --ignore=E127,E128 --statistics
-
-      - name: Test with pytest - plain
-        if: env.coverage-on-version != matrix.python-version
-        run: |
-          rm -rf $HOME/pytest_plain
-          mkdir $HOME/pytest_plain
-          #
-          export EXPYRE_PYTEST_SYSTEMS=github
-          export WFL_PYTEST_BUILDCELL=$HOME/bin/buildcell
-          export WFL_NUM_PYTHON_SUBPROCESSES=2
-          export OMP_NUM_THREADS=1
-          export WFL_JULIA_COMMAND=${PWD}/julia-1.8.1/bin/julia
-          ##DEBUG pytest --runremote --basetemp $HOME/pytest_plain -rxXs
-          pytest --runremote --basetemp $HOME/pytest_plain -rxXs tests/test_doc_examples.py
-          ##DEBUG
-
-      - name: Test with pytest - coverage
-        if: env.coverage-on-version == matrix.python-version
-        run: |
-          rm -rf $HOME/pytest_cov
-          mkdir $HOME/pytest_cov
-          #
-          export EXPYRE_PYTEST_SYSTEMS=github
-          export WFL_PYTEST_BUILDCELL=$HOME/bin/buildcell
-          export WFL_NUM_PYTHON_SUBPROCESSES=2
-          export OMP_NUM_THREADS=1
-          export WFL_JULIA_COMMAND=${PWD}/julia-1.8.1/bin/julia
-          ##DEBUG pytest -v --cov=wfl --cov-report term --cov-report html --cov-config=tests/.coveragerc --cov-report term-missing --cov-report term:skip-covered --runremote --basetemp $HOME/pytest_cov -rxXs
-          pytest -v --cov=wfl --cov-report term --cov-report html --cov-config=tests/.coveragerc --cov-report term-missing --cov-report term:skip-covered --runremote --basetemp $HOME/pytest_cov -rxX tests/test_doc_examples.py
-          ##DEBUG
-
-      # # DEBUGGING
-      # if: failure()
-      - name: Setup tmate session
-        uses: mxschmitt/action-tmate@v3
-        timeout-minutes: 15
-
-      - name: MPI tests -- plain
-        if: ${{ env.use-mpi && env.coverage-on-version != matrix.python-version}}
-        run: |
-          # envvar and test run - No coverage
-          export WFL_MPIPOOL=2
-          export WFL_NUM_PYTHON_SUBPROCESSES=2
-          export OMP_NUM_THREADS=1
-          mpirun -n 2 pytest --with-mpi -k mpi
-
-      - name: MPI tests -- coverage
-        if: ${{ env.use-mpi && env.coverage-on-version == matrix.python-version}}
-        run: |
-          # envvar and coverage Appended to the previous
-          export WFL_MPIPOOL=2
-          export WFL_NUM_PYTHON_SUBPROCESSES=2
-          export OMP_NUM_THREADS=1
-          export WFL_JULIA_COMMAND=${PWD}/julia-1.8.1/bin/julia
-          mpirun -n 2 pytest --cov=wfl --cov-report term --cov-config=tests/.coveragerc --cov-report term-missing --cov-report term:skip-covered --with-mpi -k mpi --cov-append
-
-      - name: 'Upload Coverage Data'
-        uses: actions/upload-artifact@v2
-        if: env.coverage-on-version == matrix.python-version
-        with:
-          name: coverage-html-${{ matrix.python-version }}
-          path: coverage-html/
-          retention-days: 7