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[DNM] Pinning ambertools version to <= 22 #289

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[DNM] Pinning ambertools version to <= 22 #289

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10abd6a
Pinning ambertools version
ijpulidos Jul 11, 2023
4256fc4
Dropping py 3.8 in CI
ijpulidos Jul 11, 2023
bead9e1
Update devtools/conda-envs/test_env.yaml
ijpulidos Jul 11, 2023
805bde6
Adding 3.11 to CI
ijpulidos Jul 11, 2023
8578179
Removing python 3.11 -- incompatible with ambertools 22
ijpulidos Jul 11, 2023
c8b6bb6
Skipping water ffs in test
ijpulidos Jul 14, 2023
6a0e85a
Skipping water ffs in other tests as well
ijpulidos Jul 14, 2023
69e7533
Pinning dgl <1.1
ijpulidos Jul 14, 2023
72f3733
bump ci
ijpulidos Jul 17, 2023
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2 changes: 1 addition & 1 deletion .github/workflows/ci.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,7 @@ jobs:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-latest]
python-version: ["3.8", "3.9", "3.10"]
python-version: ["3.9", "3.10"]
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latest-openff-toolkit: [true, false]
exclude:
- python-version: "3.10"
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4 changes: 2 additions & 2 deletions devtools/conda-envs/test_env.yaml
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Expand Up @@ -24,7 +24,7 @@ dependencies:

# Requirements for conversion tools
- pyyaml
- ambertools >=18.0 # contains sufficiently recent ParmEd
- ambertools =22.0
- lxml
- networkx

Expand All @@ -41,6 +41,6 @@ dependencies:
# TODO: Rework this once espaloma is on conda-forge
#
- pytorch >=1.8.0
- dgl
- dgl <1.1
- qcportal >=0.15.0
- espaloma
12 changes: 12 additions & 0 deletions openmmforcefields/tests/test_template_generators.py
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Expand Up @@ -534,6 +534,10 @@ def test_parameterize(self):
for small_molecule_forcefield in self.TEMPLATE_GENERATOR.INSTALLED_FORCEFIELDS:
if "ff14sb" in small_molecule_forcefield:
continue
if "tip" in small_molecule_forcefield:
continue
if "opc" in small_molecule_forcefield:
continue
print(f'Testing {small_molecule_forcefield}')
# Create a generator that knows about a few molecules
# TODO: Should the generator also load the appropriate force field files into the ForceField object?
Expand Down Expand Up @@ -780,6 +784,10 @@ def test_energies(self):
for small_molecule_forcefield in SMIRNOFFTemplateGenerator.INSTALLED_FORCEFIELDS:
if "ff14sb" in small_molecule_forcefield:
continue
if "tip" in small_molecule_forcefield:
continue
if "opc" in small_molecule_forcefield:
continue
print(f'Testing energies for {small_molecule_forcefield}...')
# Create a generator that knows about a few molecules
# TODO: Should the generator also load the appropriate force field files into the ForceField object?
Expand Down Expand Up @@ -817,6 +825,10 @@ def test_partial_charges_are_none(self):
for small_molecule_forcefield in SMIRNOFFTemplateGenerator.INSTALLED_FORCEFIELDS:
if "ff14sb" in small_molecule_forcefield:
continue
if "tip" in small_molecule_forcefield:
continue
if "opc" in small_molecule_forcefield:
continue
print(f'Testing energies for {small_molecule_forcefield}...')
# Create a generator that knows about a few molecules
# TODO: Should the generator also load the appropriate force field files into the ForceField object?
Expand Down
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