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Update Jupyter Notebooks to call RMS using juliacall #2829

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Merged
merged 3 commits into from
Jul 15, 2025
Merged

Update Jupyter Notebooks to call RMS using juliacall #2829

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a8632c4
update notebooks to call RMS using juliacall
mjohnson541 Jul 14, 2025
ae29f80
always attach RMSWriter
mjohnson541 Jul 14, 2025
4ea146c
add test that rms mechanism files are written
mjohnson541 Jul 14, 2025
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275 changes: 237 additions & 38 deletions examples/rmg/catalysis/ch4_o2/simulate_ch4o2cat_RMS.ipynb
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219 changes: 171 additions & 48 deletions examples/rmg/superminimal/sensitivity_analysis_superminimal_RMS.ipynb
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175 changes: 154 additions & 21 deletions examples/rmg/superminimal/simulation_flux_rop_superminimal_RMS.ipynb
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137 changes: 125 additions & 12 deletions examples/rmg/superminimal/tolerance_superminimal_RMS.ipynb
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4 changes: 2 additions & 2 deletions rmgpy/rmg/main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -768,8 +768,8 @@ def register_listeners(self, requires_rms=False):
"""

self.attach(ChemkinWriter(self.output_directory))
if requires_rms:
self.attach(RMSWriter(self.output_directory))

self.attach(RMSWriter(self.output_directory))

if self.generate_output_html:
self.attach(OutputHTMLWriter(self.output_directory))
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5 changes: 5 additions & 0 deletions test/rmgpy/rmg/mainTest.py
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Expand Up @@ -119,6 +119,11 @@ def test_rmg_seed_edge_library_creation(self):
"""Test that edge seed mechanisms are created in the correct database locations."""
assert os.path.exists(self.seedKinetics)

def test_rmg_rms_mechanism_files_creation(self):
"""Test that rms mechanisms are created in the correct location."""
assert os.path.exists(os.path.join(self.rmg.output_directory,"rms"))
assert len(os.listdir(os.path.join(self.rmg.output_directory,"rms"))) != 0

def test_rmg_seed_works(self):
"""Test that the created seed libraries work.

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