Running tests correctly

[CheukHinHoJerry]

Hi,

Thank you for the nice package. I wonder where should I compile and put the dftd3 module in order for the tests to run correctly. Could some minimal documentation be included? Or just a few lines in here educating me would be great.

Thank you.

[corochann]

Did you succeed installation of torch-dftd correctly? https://github.com/pfnet-research/torch-dftd?tab=readme-ov-file#install

After that, you can type pytest tests in the terminal with the location on top of this repo's directory. You can see detailed test command done in CI here. https://github.com/pfnet-research/torch-dftd/blob/master/.flexci/pytest_script.sh#L22-L27

Maybe I'm not understanding your question well. If you could specify your questions more concretely, I might be able to answer more.

[CheukHinHoJerry]

Thank you for your reply - I am getting errors running pytest tests after installing torch-dftd successfully. Returned a bunch of

FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-b2-plyp-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-b3-lyp-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-b97-d-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-b-lyp-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-b-p-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-pbe-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-pbe0-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-bjm-lc-wpbe-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-zerom-b2-plyp-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-zerom-b3-lyp-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-zerom-b97-d-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'
FAILED tests/test_torch_dftd3_calculator.py::test_calc_energy[mol-zerom-b-lyp-False] - FileNotFoundError: [Errno 2] No such file or directory: 'dftd3'

which I guess I am not compiling the ase dftd3 calculator correct? Would be great if you could help me out.

[corochann]

Ah I see. In the test, we check that our output value is same with the original DFTD3 implementation. So you need to install original DFTD3. Please refer below for the installation command: https://github.com/pfnet-research/torch-dftd/blob/master/docker/Dockerfile#L35-L41

[CheukHinHoJerry]

Ah i see - I think the reason is that i didn't mv dft3 to /usr/local/bin and set the environment paths correctly. I will test it later and close the issue if I get this fixed. Thank you.

[CheukHinHoJerry]

Perfect - thank you for highlighting that to me. Works out of the box.