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tests(regression): ensure kcal_force_units is enabled on all liquids
1 parent 87a97b1 commit 02e49c8

7 files changed

Lines changed: 7 additions & 7 deletions

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tests/regression/configs/benzaldehyde/rad.yaml

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step: 1
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file_format: "MDCRD"
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# kcal_force_units: True
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kcal_force_units: True
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search_type: "RAD"

tests/regression/configs/benzene/rad.yaml

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end: 1
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step: 1
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file_format: "MDCRD"
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# kcal_force_units: True
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kcal_force_units: True
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search_type: "RAD"

tests/regression/configs/cyclohexane/rad.yaml

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end: 1
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step: 1
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file_format: "MDCRD"
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# kcal_force_units: True
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kcal_force_units: True
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search_type: "RAD"

tests/regression/configs/ethyl-acetate/rad.yaml

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end: 1
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step: 1
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file_format: "MDCRD"
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# kcal_force_units: True
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kcal_force_units: True
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search_type: "RAD"

tests/regression/configs/methane/rad.yaml

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end: 1
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file_format: "MDCRD"
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temperature: 112.0
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# kcal_force_units: True
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kcal_force_units: True
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search_type: "RAD"

tests/regression/configs/methanol/rad.yaml

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end: 1
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step: 1
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file_format: "MDCRD"
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# kcal_force_units: True
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kcal_force_units: True
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search_type: "RAD"

tests/regression/configs/octonol/rad.yaml

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@@ -10,5 +10,5 @@ run1:
1010
end: 1
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step: 1
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file_format: "MDCRD"
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# kcal_force_units: True
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kcal_force_units: True
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search_type: "RAD"

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