Bump version #114
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| name: TOOLS CI | |
| on: | |
| push: | |
| branches: [ master ] | |
| pull_request: | |
| branches: [ master ] | |
| jobs: | |
| test_tools: | |
| runs-on: ubuntu-latest | |
| name: x86 Ubuntu latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: create a virtual environment | |
| run: | | |
| python3 -m venv trexio_tools | |
| source trexio_tools/bin/activate | |
| - name: install dependencies | |
| run: pip install -r requirements.txt | |
| - name: install trexio_tools | |
| run: pip install . | |
| - name: check installation | |
| run: trexio --help | |
| - name: run tests | |
| run: | | |
| # benchmark the converters from external codes | |
| echo "== Starting conversion ==" | |
| trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 trexio_gaussi.h5 | |
| trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_gamess.h5 | |
| trexio convert-from -t pyscf -i data/water.chk -b hdf5 trexio_pyscf_h2o_sph.h5 | |
| trexio convert-from -t pyscf -i data/diamond_single_k.chk -b hdf5 trexio_pyscf_1k.h5 | |
| trexio convert-from -t pyscf -i data/diamond_k_grid.chk -b hdf5 trexio_pyscf_Nk.h5 | |
| trexio convert-from -t crystal -i data/crystal23_mgo_lda.out -m 1 -b hdf5 crystal.hdf5 | |
| trexio convert-from -t orca -i data/h2o.json -b hdf5 trexio_orca_h2o_sph.h5 | |
| trexio convert-to -t cartesian -o trexio_orca_h2o.h5 trexio_orca_h2o_sph.h5 | |
| trexio convert-to -t cartesian -o trexio_pyscf_h2o.h5 trexio_pyscf_h2o_sph.h5 | |
| echo "== Done conversion ==" | |
| # dummy checks for overwriting | |
| trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 -w False trexio_gaussi.h5 || echo "Failure as it should" | |
| trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 -w True trexio_gaussi.h5 && echo "Success as it should" | |
| echo "=== Check TREXIO file converted from GAMESS ===" | |
| trexio check-mos -n 50 trexio_gamess.h5 > mos-res | |
| grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res | |
| cat error-res | |
| python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.12' | |
| echo "=== Check TREXIO file converted from PySCF ===" | |
| trexio check-mos -n 100 trexio_pyscf_h2o.h5 > mos-res | |
| grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res | |
| cat error-res | |
| python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.00018' | |
| echo "=== Check TREXIO file converted from ORCA ===" | |
| trexio check-mos -n 100 trexio_orca_h2o.h5 > mos-res | |
| grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res | |
| cat error-res | |
| python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.08' | |
| # benchmark helper converters | |
| trexio convert-to -t molden -o trexio_molden.h5 trexio_gamess.h5 | |
| echo "=== Check normalization in spherical file ===" | |
| trexio check-mos -n 100 data/methane_sphe.hdf5 > mos-res | |
| grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res | |
| cat error-res | |
| python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.0017' | |
| echo "=== Check normalization after transformation into cartesian file ===" | |
| trexio convert-to -t cartesian data/methane_sphe.hdf5 -o methane_cart.hdf5 | |
| trexio check-mos -n 100 methane_cart.hdf5 > mos-res | |
| grep "Norm of the error" < mos-res | grep -Eo "([0-9]+\.[0-9]*|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res | |
| cat error-res | |
| python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 0.0017' |