Orca to trexio #36
Workflow file for this run
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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 | |
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_w.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 | |
# benchmark the MOs by computing numerically integrals on a grid and comparing with the ref values from the file | |
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 | |
python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 1.0' | |
# benchmark helper converters | |
trexio convert-to -t molden -o trexio_molden.h5 trexio_gamess.h5 |