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tests(regression): use correct file name for dna examples
1 parent a82e254 commit 06853f4

5 files changed

Lines changed: 10 additions & 19 deletions

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tests/regression/configs/dna/axes_off.yaml

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@@ -2,8 +2,8 @@
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run1:
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top_traj_file:
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- ".testdata/benzaldehyde/molecules.top"
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- ".testdata/benzaldehyde/trajectory.crd"
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- ".testdata/dna/md_A4_dna.tpr"
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- ".testdata/dna/md_A4_dna_xf.trr"
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selection_string: "all"
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start: 0
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end: 1

tests/regression/configs/dna/default.yaml

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run1:
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top_traj_file:
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- ".testdata/dna/molecules.top"
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- ".testdata/dna/trajectory.crd"
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- ".testdata/dna/md_A4_dna.tpr"
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- ".testdata/dna/md_A4_dna_xf.trr"
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selection_string: "all"
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start: 0
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end: 1
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@@ -1,14 +1,10 @@
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---
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run1:
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force_file: ".testdata/benzaldehyde/forces.frc"
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top_traj_file:
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- ".testdata/benzaldehyde/molecules.top"
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- ".testdata/benzaldehyde/trajectory.crd"
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- ".testdata/dna/md_A4_dna.tpr"
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- ".testdata/dna/md_A4_dna_xf.trr"
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selection_string: "all"
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start: 0
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end: 5
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step: 2
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file_format: "MDCRD"
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kcal_force_units: True
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search_type: "grid"
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Original file line numberDiff line numberDiff line change
@@ -1,14 +1,12 @@
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---
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run1:
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force_file: ".testdata/benzaldehyde/forces.frc"
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top_traj_file:
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- ".testdata/benzaldehyde/molecules.top"
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- ".testdata/benzaldehyde/trajectory.crd"
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- ".testdata/dna/md_A4_dna.tpr"
6+
- ".testdata/dna/md_A4_dna_xf.trr"
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selection_string: "all"
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start: 0
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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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search_type: "RAD"
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Original file line numberDiff line numberDiff line change
@@ -1,14 +1,11 @@
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---
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run1:
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force_file: ".testdata/benzaldehyde/forces.frc"
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top_traj_file:
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- ".testdata/benzaldehyde/molecules.top"
7-
- ".testdata/benzaldehyde/trajectory.crd"
5+
- ".testdata/dna/md_A4_dna.tpr"
6+
- ".testdata/dna/md_A4_dna_xf.trr"
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selection_string: "protein"
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start: 0
109
end: 1
1110
step: 1
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file_format: "MDCRD"
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kcal_force_units: True
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search_type: "grid"

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