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Add manual workflow for updating regression baselines #331

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6bae267
ci: change python version in `update_regression_baselines.yaml` to us…
harryswift01 May 7, 2026
86067e7
ci: change python version in `update_regression_baselines.yaml` to us…
harryswift01 May 7, 2026
3553bbf
ci: clear cached regression test data before baseline updates
harryswift01 May 7, 2026
aac6bbf
test(regression): update baselines
harryswift01 May 7, 2026
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22 changes: 19 additions & 3 deletions .github/workflows/update_regression_baselines.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ jobs:
update-baselines:
name: Update regression baselines
runs-on: ubuntu-24.04
timeout-minutes: 30
timeout-minutes: 45

steps:
- name: Checkout
Expand All @@ -33,11 +33,27 @@ jobs:
python -m pip install --upgrade pip
python -m pip install -e .[testing]

- name: Clean regression test data cache
run: |
rm -rf .testdata
rm -rf .pytest_cache

- name: Update regression baselines
run: pytest tests/regression --update-baselines
run: |
python -m pytest tests/regression \
--update-baselines \
-n 1 \
-vv

- name: Upload updated baselines
if: always()
uses: actions/upload-artifact@v4
with:
name: updated-regression-baselines
path: tests/regression/baselines/**

- name: Commit updated baselines
uses: stefanzweifel/git-auto-commit-action@778341af668090896ca464160c2def5d1d1a3eb0 # v6
uses: stefanzweifel/git-auto-commit-action@778341af668090896ca464160c2def5d1d1a3eb0
with:
commit_message: "test(regression): update baselines"
commit_user_name: github-actions[bot]
Expand Down
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzaldehyde/axes_off.json
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw0/test_regression_matches_baseli0/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli0/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "molecules",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand All @@ -42,4 +42,4 @@
"total": 203.1091118167158
}
}
}
}
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw0/test_regression_matches_baseli1/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli1/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "molecules",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand All @@ -42,4 +42,4 @@
"total": 208.1878625488175
}
}
}
}
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzaldehyde/frame_window.json
View file
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw1/test_regression_matches_baseli1/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli2/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "molecules",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand All @@ -42,4 +42,4 @@
"total": 230.29580627384846
}
}
}
}
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzaldehyde/grouping_each.json
View file
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw2/test_regression_matches_baseli0/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli3/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "each",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand Down Expand Up @@ -150,4 +150,4 @@
"total": 160.08074429454342
}
}
}
}
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzaldehyde/selection_subset.json
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzaldehyde/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw3/test_regression_matches_baseli0/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli4/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "molecules",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand All @@ -42,4 +42,4 @@
"total": 219.34599995216834
}
}
}
}
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzene/axes_off.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzene/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzene/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzene/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw3/test_regression_matches_baseli1/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli5/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "molecules",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand All @@ -42,4 +42,4 @@
"total": 161.29702964139057
}
}
}
}
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzene/combined_forcetorque_off.json
View file
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Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzene/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzene/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzene/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw4/test_regression_matches_baseli0/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli6/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "molecules",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand All @@ -42,4 +42,4 @@
"total": 151.31064169774515
}
}
}
}
18 changes: 9 additions & 9 deletions tests/regression/baselines/benzene/frame_window.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
{
"args": {
"top_traj_file": [
"/home/ogo12949/CodeEntropy/.testdata/benzene/molecules.top",
"/home/ogo12949/CodeEntropy/.testdata/benzene/trajectory.crd"
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/molecules.top",
"/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/trajectory.crd"
],
"force_file": "/home/ogo12949/CodeEntropy/.testdata/benzene/forces.frc",
"force_file": "/home/runner/work/CodeEntropy/CodeEntropy/.testdata/benzene/forces.frc",
"file_format": "MDCRD",
"kcal_force_units": true,
"selection_string": "resid 1:10",
Expand All @@ -14,7 +14,7 @@
"bin_width": 30,
"temperature": 298.0,
"verbose": false,
"output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw5/test_regression_matches_baseli0/job001/output_file.json",
"output_file": "/tmp/pytest-of-runner/pytest-0/popen-gw0/test_regression_matches_baseli7/job001/output_file.json",
"force_partitioning": 0.5,
"water_entropy": true,
"grouping": "molecules",
Expand All @@ -23,10 +23,10 @@
"search_type": "grid"
},
"provenance": {
"python": "3.13.5",
"platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39",
"codeentropy_version": "2.1.1",
"git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96"
"python": "3.14.4",
"platform": "Linux-6.17.0-1010-azure-x86_64-with-glibc2.39",
"codeentropy_version": "2.2.2",
"git_sha": "3553bbfcbebe9e626f13c1c8c5652450cc440011"
},
"groups": {
"0": {
Expand All @@ -42,4 +42,4 @@
"total": 173.89519974256632
}
}
}
}
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