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Changing regression tests for liquids to grid search for speed up.
1 parent 697cc5d commit c0b0639

33 files changed

Lines changed: 561 additions & 79 deletions

‎tests/regression/baselines/benzaldehyde.json‎

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"search_type": "RAD"
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"search_type": "grid"
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‎tests/regression/baselines/benzaldehyde_rad.json‎

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"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
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"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/forces.frc",
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‎tests/regression/baselines/benzene.json‎

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"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzene/forces.frc",
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‎tests/regression/baselines/benzene_rad.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/ogo12949/CodeEntropy/.testdata/benzene/molecules.top",
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"/home/ogo12949/CodeEntropy/.testdata/benzene/trajectory.crd"
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],
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"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzene/forces.frc",
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‎tests/regression/baselines/cyclohexane.json‎

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],
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"force_file": "/home/ogo12949/CodeEntropy/.testdata/cyclohexane/forces.frc",
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"search_type": "RAD"
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"search_type": "grid"
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‎tests/regression/baselines/cylcohexane_rad.json‎

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{
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"/home/ogo12949/CodeEntropy/.testdata/cyclohexane/molecules.top",
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"/home/ogo12949/CodeEntropy/.testdata/cyclohexane/trajectory.crd"
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],
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"force_file": "/home/ogo12949/CodeEntropy/.testdata/cyclohexane/forces.frc",
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‎tests/regression/baselines/dna.json‎

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‎tests/regression/baselines/ethyl-acetate.json‎

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"force_file": "/home/ogo12949/CodeEntropy/.testdata/ethyl-acetate/forces.frc",
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