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Update grappa_interface.py to make it comatible with grappa-1.0.0 #9

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merged 2 commits into from
Feb 12, 2024
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Update grappa_interface.py to make it comatible with grappa-1.0.0 #9

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Update grappa_interface.py to make it comatible with grappa-1.0.0
LeifSeute Feb 9, 2024
dec7b7c
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KRiedmiller Feb 9, 2024
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7 changes: 4 additions & 3 deletions src/grappa_interface.py
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@
from grappa.data import Molecule
from grappa.data import Parameters

from grappa.utils.loading_utils import model_from_url
from grappa.utils.loading_utils import model_from_tag
from grappa.grappa import Grappa

from openmm import unit as openmm_unit
Expand Down Expand Up @@ -90,6 +90,7 @@ def build_molecule(top: Topology) -> Molecule:
for k, v in atom_info.items()
if k not in ["nr", "atomic_number", "partial_charges"]
},
charge_model="classical",
)
return mol

Expand Down Expand Up @@ -243,8 +244,8 @@ def load_model():
"""Loads grappa model"""
# load model, tag will be changed to be more permanent
# model_tag = "https://github.com/LeifSeute/test_torchhub/releases/download/test_release_radicals/radical_model_12142023.pth" # older model
model_tag = "https://github.com/LeifSeute/test_torchhub/releases/download/model_release/grappa-1.0-01-26-2024.pth"
model = model_from_url(model_tag)
model_tag = "grappa-1.0"
model = model_from_tag(model_tag)
return model


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