Fixes for both frozen and active spaces #25
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| name: Codegen | |
| on: | |
| push: | |
| branches: [codegen] | |
| schedule: | |
| - cron: '0 2 * * 0' | |
| jobs: | |
| build: | |
| name: python 3.9 on ubuntu-latest | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Upgrade pip | |
| run: | | |
| python -m pip install --upgrade pip | |
| - name: Install ebcc | |
| run: | | |
| python -m pip install wheel | |
| python -m pip install .[dev] | |
| - name: Install drudge, gristmill, etc. | |
| run: | | |
| docker pull tschijnmo/drudge:drudge | |
| docker pull tschijnmo/drudge:gristmill | |
| - name: Install qwick and qccg | |
| run: | | |
| python -m pip install pybind11 | |
| cd $HOME/work && git clone https://github.com/obackhouse/qwick | |
| cd $HOME/work && git clone https://github.com/obackhouse/qccg | |
| cd $HOME/work/qwick/qwick && make all | |
| - name: Run code generation scripts | |
| run: | | |
| export PYTHONPATH=$PYTHONPATH:$HOME/work/qwick:$HOME/work/qccg | |
| git checkout codegen | |
| cd ebcc/codegen && python gen_MPn.py ghf 2 | |
| cd ebcc/codegen && python gen_MPn.py ghf 3 | |
| cd ebcc/codegen && python gen_CC2.py ghf | |
| cd ebcc/codegen && python gen_CC3.py ghf | |
| cd ebcc/codegen && python gen_CCD.py ghf | |
| cd ebcc/codegen && python gen_CCSD.py ghf | |
| cd ebcc/codegen && python gen_CCSD_eom.py ghf | |
| cat ebcc/codegen/GCCSD_eom.py >> ebcc/codegen/GCCSD.py | |
| cd ebcc/codegen && python gen_CCSDT.py ghf | |
| cd ebcc/codegen && python gen_CCSDTQ.py ghf | |
| cd ebcc/codegen && python gen_CCSDxTx.py ghf | |
| cd ebcc/codegen && python gen_QCISD.py ghf | |
| cd ebcc/codegen && python gen_CCSD_S_1_1.py ghf | |
| cd ebcc/codegen && python gen_CCSD_SD_1_1.py ghf | |
| cd ebcc/codegen && python gen_CCSD_SD_1_2.py ghf | |
| cd ebcc/codegen && python gen_MPn.py uhf 2 | |
| cd ebcc/codegen && python gen_MPn.py uhf 3 | |
| cd ebcc/codegen && python gen_CC2.py uhf | |
| cd ebcc/codegen && python gen_CC3.py uhf | |
| cd ebcc/codegen && python gen_CCD.py uhf | |
| cd ebcc/codegen && python gen_CCSD.py uhf | |
| cd ebcc/codegen && python gen_CCSD_eom.py uhf | |
| cat ebcc/codegen/UCCSD_eom.py >> ebcc/codegen/UCCSD.py | |
| cd ebcc/codegen && python gen_CCSDT.py uhf | |
| cd ebcc/codegen && python gen_CCSDTQ.py uhf | |
| cd ebcc/codegen && python gen_CCSDxTx.py uhf | |
| cd ebcc/codegen && python gen_QCISD.py uhf | |
| cd ebcc/codegen && python gen_CCSD_S_1_1.py uhf | |
| cd ebcc/codegen && python gen_CCSD_SD_1_1.py uhf | |
| cd ebcc/codegen && python gen_CCSD_SD_1_2.py uhf | |
| cd ebcc/codegen && python gen_MPn.py rhf 2 | |
| cd ebcc/codegen && python gen_MPn.py rhf 3 | |
| cd ebcc/codegen && python gen_CC2.py rhf | |
| cd ebcc/codegen && python gen_CC3.py rhf | |
| cd ebcc/codegen && python gen_CCD.py rhf | |
| cd ebcc/codegen && python gen_CCSD.py rhf | |
| cd ebcc/codegen && python gen_CCSDT.py rhf | |
| cd ebcc/codegen && python gen_CCSDxTx.py rhf | |
| cd ebcc/codegen && python gen_QCISD.py rhf | |
| cd ebcc/codegen && python gen_CCSD_S_1_1.py rhf | |
| cd ebcc/codegen && python gen_CCSD_SD_1_1.py rhf | |
| cd ebcc/codegen && python gen_CCSD_SD_1_2.py rhf | |
| - name: Run unit tests | |
| run: | | |
| python -m pip install pytest pytest-cov | |
| pytest --cov ebcc/ |