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test: add regression baselines and whitelist them in .gitignore
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‎.gitignore‎

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*.txt
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.testdata/
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!tests/regression/baselines/
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!tests/regression/baselines/*.json

‎tests/regression/baselines/benzaldehyde.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/benzaldehyde/molecules.top",
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/benzaldehyde/trajectory.crd"
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],
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‎tests/regression/baselines/benzene.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/benzene/molecules.top",
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/benzene/trajectory.crd"
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],
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"force_file": "/home/tdo96567/BioSim/CodeEntropy/tests/data/benzene/forces.frc",
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‎tests/regression/baselines/cyclohexane.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/cyclohexane/molecules.top",
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/cyclohexane/trajectory.crd"
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],
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"force_file": "/home/tdo96567/BioSim/CodeEntropy/tests/data/cyclohexane/forces.frc",
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‎tests/regression/baselines/dna.json‎

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{
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/dna/md_A4_dna.tpr",
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],
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}

‎tests/regression/baselines/ethyl-acetate.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/ethyl-acetate/molecules.top",
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/ethyl-acetate/trajectory.crd"
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],
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"force_file": "/home/tdo96567/BioSim/CodeEntropy/tests/data/ethyl-acetate/forces.frc",
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‎tests/regression/baselines/methane.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/methane/molecules.top",
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/methane/trajectory.crd"
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],
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"force_file": "/home/tdo96567/BioSim/CodeEntropy/tests/data/methane/forces.frc",
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‎tests/regression/baselines/methanol.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/methanol/molecules.top",
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/methanol/trajectory.crd"
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],
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"force_file": "/home/tdo96567/BioSim/CodeEntropy/tests/data/methanol/forces.frc",
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}

‎tests/regression/baselines/octonol.json‎

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{
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"args": {
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"top_traj_file": [
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/octonol/molecules.top",
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"/home/tdo96567/BioSim/CodeEntropy/tests/data/octonol/trajectory.crd"
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],
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"force_file": "/home/tdo96567/BioSim/CodeEntropy/tests/data/octonol/forces.frc",
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