Do not use deprecated OpenFF Toolkit iterator (#541)

* Do not use deprecated code path, use development build * Remove development install * Use newest toolkit * Loosen toolit constriant
mosdef-hub · Jul 10, 2023 · 184e3e3 · 184e3e3
1 parent e102f79
commit 184e3e3
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/environment-dev.yml b/environment-dev.yml
@@ -13,7 +13,7 @@ dependencies:
  - openmm
  - parmed>=3.4.3
  - ele
- - openff-toolkit >=0.11.0
+ - openff-toolkit >=0.11
  - gmso
  - pip
  - pre-commit

diff --git a/foyer/topology_graph.py b/foyer/topology_graph.py
@@ -197,7 +197,7 @@ def from_openff_topology(cls, openff_topology: "OpenFFTopology"):
  if uses_old_api:
  from parmed import periodic_table as pt
 
- for top_atom in openff_topology.topology_atoms:
+ for top_atom in openff_topology.atoms:
  atom = top_atom.atom
  element_symbol = pt.Element[atom.atomic_number]
  top_graph.add_atom(