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Update test_run_chipsff.py
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wines1 authored Oct 29, 2024
1 parent b58c589 commit 5ac641c
Showing 1 changed file with 0 additions and 13 deletions.
13 changes: 0 additions & 13 deletions tests/test_run_chipsff.py
Original file line number Diff line number Diff line change
Expand Up @@ -181,16 +181,3 @@ def test_calculate_formation_energy():
formation_energy = analyzer.calculate_formation_energy(relaxed_atoms)
assert formation_energy is not None
assert isinstance(formation_energy, float)

def test_analyze_surfaces():
"""Test surface analysis."""
analyzer = MaterialsAnalyzer(
jid='JVASP-1002',
calculator_type='chgnet',
properties_to_calculate=['analyze_surfaces'],
chemical_potentials_file='../chipsff/chemical_potentials.json'
)
analyzer.job_info["equilibrium_energy"]=-100.0
analyzer.analyze_surfaces()
# Check if surface energies are calculated and stored in job_info
assert any('Surface-' in key for key in analyzer.job_info.keys())

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