Skip to content

Conversation

@ricardlambea
Copy link
Collaborator

  • Added from_foyer() classmethod to Topology class in topology.py. This classmethod allows the creation of a Topology instance directly from a Molecule object and a FoyerParameterWrapper object, which was introduced in a previous pull request.
  • Added corresponding test, called test_from_foyer() in test_topology.py script.

ricardlambea and others added 7 commits April 6, 2023 16:41
…y created classmethod Molecule.from_parmed().
…d its corresponding tests to the test_parameters.py script.
…to the toolkits.py script, and its corresponding tests to the test_toolkits.py script.
…responding test function, test_from_foyer(), to the test_topology.py script.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants