Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Create a lambda module for testing #2

Open
ryanmrichard opened this issue Sep 23, 2024 · 0 comments
Open

Create a lambda module for testing #2

ryanmrichard opened this issue Sep 23, 2024 · 0 comments

Comments

@ryanmrichard
Copy link
Contributor

Many of the methods we are interested in require computing the energy of a molecule using several basis sets.

  • In tests/python/integration_tests/composichem/test_with_nwx.py the basis set is set to 'sto-3g'.
  • Rerun the calculation in test_with_nwx.py three times, once for each of the following basis sets: 'aug-cc-pvdz', 'aug-cc-pvtz', and 'aug-cc-pvqz'. For each calculation print out the value of 'egy' and note it.
  • In tests/python/unit_tests/composichem/ create a Python file which contains a module satisfying the AOEnergy property type that looks at the basis set and molecule it is given and returns the correct energy.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
Status: In Progress
Development

No branches or pull requests

1 participant