From b5fec7c82bf9a64c2f17a97130cd50ceb798a55e Mon Sep 17 00:00:00 2001 From: skfegan Date: Wed, 22 Apr 2026 10:35:33 +0100 Subject: [PATCH] Fixing looping over frames in level_dag --- CodeEntropy/levels/level_dag.py | 7 ++++--- .../baselines/benzaldehyde/axes_off.json | 2 +- .../combined_forcetorque_false.json | 2 +- .../baselines/benzaldehyde/default.json | 2 +- .../baselines/benzaldehyde/frame_window.json | 12 +++++------ .../baselines/benzaldehyde/grouping_each.json | 2 +- .../baselines/benzaldehyde/rad.json | 2 +- .../benzaldehyde/selection_subset.json | 2 +- .../baselines/benzene/axes_off.json | 2 +- .../benzene/combined_forcetorque_off.json | 2 +- .../regression/baselines/benzene/default.json | 2 +- .../baselines/benzene/frame_window.json | 14 ++++++------- .../baselines/benzene/grouping_each.json | 4 ++-- tests/regression/baselines/benzene/rad.json | 4 ++-- .../baselines/benzene/selection_subset.json | 4 ++-- .../baselines/cyclohexane/axes_off.json | 2 +- .../cyclohexane/combined_forcetorque_off.json | 2 +- .../baselines/cyclohexane/default.json | 2 +- .../baselines/cyclohexane/frame_window.json | 12 +++++------ .../baselines/cyclohexane/grouping_each.json | 4 ++-- .../regression/baselines/cyclohexane/rad.json | 4 ++-- .../cyclohexane/selection_subset.json | 4 ++-- tests/regression/baselines/dna/axes_off.json | 20 +++++++++---------- .../dna/combined_forcetorque_off.json | 4 ++-- tests/regression/baselines/dna/default.json | 4 ++-- .../baselines/dna/frame_window.json | 20 +++++++++---------- .../baselines/dna/grouping_each.json | 4 ++-- .../baselines/dna/selection_subset.json | 2 +- .../baselines/ethyl-acetate/axes_off.json | 2 +- .../combined_forcetorque_off.json | 2 +- .../baselines/ethyl-acetate/default.json | 2 +- .../baselines/ethyl-acetate/frame_window.json | 12 +++++------ .../ethyl-acetate/grouping_each.json | 2 +- .../baselines/ethyl-acetate/rad.json | 4 ++-- .../ethyl-acetate/selection_subset.json | 2 +- .../baselines/methane/axes_off.json | 4 ++-- .../methane/combined_forcetorque_off.json | 4 ++-- .../regression/baselines/methane/default.json | 2 +- .../baselines/methane/frame_window.json | 10 +++++----- .../baselines/methane/grouping_each.json | 4 ++-- tests/regression/baselines/methane/rad.json | 4 ++-- .../baselines/methane/selection_subset.json | 4 ++-- .../baselines/methanol/axes_off.json | 4 ++-- .../methanol/combined_forcetorque_off.json | 4 ++-- .../baselines/methanol/default.json | 4 ++-- .../baselines/methanol/frame_window.json | 12 +++++------ .../baselines/methanol/grouping_each.json | 4 ++-- tests/regression/baselines/methanol/rad.json | 4 ++-- .../baselines/methanol/selection_subset.json | 4 ++-- .../baselines/octonol/axes_off.json | 4 ++-- .../octonol/combined_forcetorque_off.json | 4 ++-- .../regression/baselines/octonol/default.json | 4 ++-- .../baselines/octonol/frame_window.json | 14 ++++++------- .../baselines/octonol/grouping_each.json | 4 ++-- tests/regression/baselines/octonol/rad.json | 4 ++-- .../baselines/octonol/selection_subset.json | 4 ++-- .../regression/baselines/water/axes_off.json | 4 ++-- .../water/combined_forcetorque_off.json | 2 +- tests/regression/baselines/water/default.json | 4 ++-- .../baselines/water/frame_window.json | 10 +++++----- .../baselines/water/grouping_each.json | 2 +- tests/regression/baselines/water/rad.json | 4 ++-- .../baselines/water/selection_subset.json | 4 ++-- .../regression/baselines/water/water_off.json | 4 ++-- .../levels/test_level_dag_reduction.py | 6 +++--- 65 files changed, 160 insertions(+), 159 deletions(-) diff --git a/CodeEntropy/levels/level_dag.py b/CodeEntropy/levels/level_dag.py index 72e0719..cc5786a 100644 --- a/CodeEntropy/levels/level_dag.py +++ b/CodeEntropy/levels/level_dag.py @@ -179,6 +179,7 @@ def _run_frame_stage( Notes: The task title shows the current frame index being processed. """ + u = shared_data["reduced_universe"] n_frames = shared_data["n_frames"] task: TaskID | None = None @@ -196,11 +197,11 @@ def _run_frame_stage( title="Initializing", ) - for frame_index in range(n_frames): + for ts in u.trajectory: if progress is not None and task is not None: - progress.update(task, title=f"Frame {frame_index}") + progress.update(task, title=f"Frame {ts.frame}") - frame_out = self._frame_dag.execute_frame(shared_data, frame_index) + frame_out = self._frame_dag.execute_frame(shared_data, ts.frame) self._reduce_one_frame(shared_data, frame_out) if progress is not None and task is not None: diff --git a/tests/regression/baselines/benzaldehyde/axes_off.json b/tests/regression/baselines/benzaldehyde/axes_off.json index 19438eb..da07dbb 100644 --- a/tests/regression/baselines/benzaldehyde/axes_off.json +++ b/tests/regression/baselines/benzaldehyde/axes_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json b/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json index 3b7be29..507025a 100644 --- a/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json +++ b/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzaldehyde/default.json b/tests/regression/baselines/benzaldehyde/default.json index 1c89052..806d697 100644 --- a/tests/regression/baselines/benzaldehyde/default.json +++ b/tests/regression/baselines/benzaldehyde/default.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzaldehyde/frame_window.json b/tests/regression/baselines/benzaldehyde/frame_window.json index 1453f91..d4fa302 100644 --- a/tests/regression/baselines/benzaldehyde/frame_window.json +++ b/tests/regression/baselines/benzaldehyde/frame_window.json @@ -26,20 +26,20 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.06976323861519099, - "united_atom:Rovibrational": 43.1148685234083, - "residue:FTmat-Transvibrational": 81.88770108142911, - "residue:FTmat-Rovibrational": 54.95209390854072, + "united_atom:Transvibrational": 40.30267601961045, + "united_atom:Rovibrational": 38.21906858443615, + "residue:FTmat-Transvibrational": 73.41098578352612, + "residue:FTmat-Rovibrational": 57.881504393660364, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 20.481571492615355 }, - "total": 200.50599824460866 + "total": 230.29580627384846 } } } diff --git a/tests/regression/baselines/benzaldehyde/grouping_each.json b/tests/regression/baselines/benzaldehyde/grouping_each.json index 77d8cc6..3c4e80b 100644 --- a/tests/regression/baselines/benzaldehyde/grouping_each.json +++ b/tests/regression/baselines/benzaldehyde/grouping_each.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzaldehyde/rad.json b/tests/regression/baselines/benzaldehyde/rad.json index eedb2d8..6e0757f 100644 --- a/tests/regression/baselines/benzaldehyde/rad.json +++ b/tests/regression/baselines/benzaldehyde/rad.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzaldehyde/selection_subset.json b/tests/regression/baselines/benzaldehyde/selection_subset.json index d92576a..cc633e7 100644 --- a/tests/regression/baselines/benzaldehyde/selection_subset.json +++ b/tests/regression/baselines/benzaldehyde/selection_subset.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzene/axes_off.json b/tests/regression/baselines/benzene/axes_off.json index 3230a15..f7ba5b7 100644 --- a/tests/regression/baselines/benzene/axes_off.json +++ b/tests/regression/baselines/benzene/axes_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzene/combined_forcetorque_off.json b/tests/regression/baselines/benzene/combined_forcetorque_off.json index 2c3650f..1184f87 100644 --- a/tests/regression/baselines/benzene/combined_forcetorque_off.json +++ b/tests/regression/baselines/benzene/combined_forcetorque_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzene/default.json b/tests/regression/baselines/benzene/default.json index d8a5c70..b49f953 100644 --- a/tests/regression/baselines/benzene/default.json +++ b/tests/regression/baselines/benzene/default.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzene/frame_window.json b/tests/regression/baselines/benzene/frame_window.json index 57941a1..b6409fd 100644 --- a/tests/regression/baselines/benzene/frame_window.json +++ b/tests/regression/baselines/benzene/frame_window.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli0/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw5/test_regression_matches_baseli0/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,20 +26,20 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.19795850062580336, - "united_atom:Rovibrational": 37.022046871408385, - "residue:FTmat-Transvibrational": 89.61712603903918, - "residue:FTmat-Rovibrational": 59.882255851985164, + "united_atom:Transvibrational": 11.46552036084548, + "united_atom:Rovibrational": 34.98492056748493, + "residue:FTmat-Transvibrational": 71.83491878606151, + "residue:FTmat-Rovibrational": 55.6098400281744, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 186.71938726305854 + "total": 173.89519974256632 } } } diff --git a/tests/regression/baselines/benzene/grouping_each.json b/tests/regression/baselines/benzene/grouping_each.json index f88998d..65ac98c 100644 --- a/tests/regression/baselines/benzene/grouping_each.json +++ b/tests/regression/baselines/benzene/grouping_each.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli1/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw5/test_regression_matches_baseli1/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "each", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzene/rad.json b/tests/regression/baselines/benzene/rad.json index cabb162..0c60ea5 100644 --- a/tests/regression/baselines/benzene/rad.json +++ b/tests/regression/baselines/benzene/rad.json @@ -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-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli0/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/benzene/selection_subset.json b/tests/regression/baselines/benzene/selection_subset.json index 3d08939..c2440b1 100644 --- a/tests/regression/baselines/benzene/selection_subset.json +++ b/tests/regression/baselines/benzene/selection_subset.json @@ -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_baseli1/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli1/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/cyclohexane/axes_off.json b/tests/regression/baselines/cyclohexane/axes_off.json index 688b248..68573a9 100644 --- a/tests/regression/baselines/cyclohexane/axes_off.json +++ b/tests/regression/baselines/cyclohexane/axes_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json b/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json index 27aa726..cabf08c 100644 --- a/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json +++ b/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/cyclohexane/default.json b/tests/regression/baselines/cyclohexane/default.json index 7cc7650..ab21034 100644 --- a/tests/regression/baselines/cyclohexane/default.json +++ b/tests/regression/baselines/cyclohexane/default.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/cyclohexane/frame_window.json b/tests/regression/baselines/cyclohexane/frame_window.json index 0363989..1c9bcc2 100644 --- a/tests/regression/baselines/cyclohexane/frame_window.json +++ b/tests/regression/baselines/cyclohexane/frame_window.json @@ -26,20 +26,20 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.9922566704968832, - "united_atom:Rovibrational": 25.157330630108138, - "residue:FTmat-Transvibrational": 88.28792477558463, - "residue:FTmat-Rovibrational": 65.39813357771244, + "united_atom:Transvibrational": 17.398382397359153, + "united_atom:Rovibrational": 73.96792995794405, + "residue:FTmat-Transvibrational": 76.4267996157354, + "residue:FTmat-Rovibrational": 63.30469126284744, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 179.83564565390208 + "total": 231.09780323388605 } } } diff --git a/tests/regression/baselines/cyclohexane/grouping_each.json b/tests/regression/baselines/cyclohexane/grouping_each.json index 53bc9b5..d64b5bd 100644 --- a/tests/regression/baselines/cyclohexane/grouping_each.json +++ b/tests/regression/baselines/cyclohexane/grouping_each.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli0/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli0/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "each", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/cyclohexane/rad.json b/tests/regression/baselines/cyclohexane/rad.json index 64340bc..725d92c 100644 --- a/tests/regression/baselines/cyclohexane/rad.json +++ b/tests/regression/baselines/cyclohexane/rad.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli1/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli1/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/cyclohexane/selection_subset.json b/tests/regression/baselines/cyclohexane/selection_subset.json index 491c4d8..ef63755 100644 --- a/tests/regression/baselines/cyclohexane/selection_subset.json +++ b/tests/regression/baselines/cyclohexane/selection_subset.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli0/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli0/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/dna/axes_off.json b/tests/regression/baselines/dna/axes_off.json index da7dccf..becd066 100644 --- a/tests/regression/baselines/dna/axes_off.json +++ b/tests/regression/baselines/dna/axes_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli1/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli1/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,36 +26,36 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 138.6554635683915, + "united_atom:Rovibrational": 1.2269044878385265, "residue:Transvibrational": 0.0, - "residue:Rovibrational": 3.7744745512812843, - "polymer:FTmat-Transvibrational": 13.548865634429543, + "residue:Rovibrational": 27.45710747332319, + "polymer:FTmat-Transvibrational": 48.62026970762269, "polymer:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 10.584542990557836, "residue:Conformational": 0.0, "polymer:Orientational": 4.758905336627712 }, - "total": 171.3222520812879 + "total": 92.64772999596995 }, "1": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.018570889591209457, + "united_atom:Rovibrational": 1.7972774672527945, "residue:Transvibrational": 0.0, - "residue:Rovibrational": 6.178603242071742, - "polymer:FTmat-Transvibrational": 14.075720078226187, + "residue:Rovibrational": 25.287669468441067, + "polymer:FTmat-Transvibrational": 60.47397935339153, "polymer:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 5.292271495278918, "residue:Conformational": 0.0, "polymer:Orientational": 4.758905336627712 }, - "total": 30.32407104179577 + "total": 97.61010312099201 } } } diff --git a/tests/regression/baselines/dna/combined_forcetorque_off.json b/tests/regression/baselines/dna/combined_forcetorque_off.json index f855675..c4efcec 100644 --- a/tests/regression/baselines/dna/combined_forcetorque_off.json +++ b/tests/regression/baselines/dna/combined_forcetorque_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli0/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli0/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/dna/default.json b/tests/regression/baselines/dna/default.json index 7716349..a7f2a87 100644 --- a/tests/regression/baselines/dna/default.json +++ b/tests/regression/baselines/dna/default.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli1/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli1/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/dna/frame_window.json b/tests/regression/baselines/dna/frame_window.json index 2a76ec5..dfbcb80 100644 --- a/tests/regression/baselines/dna/frame_window.json +++ b/tests/regression/baselines/dna/frame_window.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli0/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli0/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,36 +26,36 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 138.656450674966, + "united_atom:Rovibrational": 1.5821720528374943, "residue:Transvibrational": 0.0, - "residue:Rovibrational": 3.7688488322030405, - "polymer:FTmat-Transvibrational": 13.548865634429543, + "residue:Rovibrational": 27.397449238560412, + "polymer:FTmat-Transvibrational": 48.62026970762269, "polymer:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 10.584542990557836, "residue:Conformational": 0.0, "polymer:Orientational": 4.758905336627712 }, - "total": 171.31761346878415 + "total": 92.94333932620614 }, "1": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 0.03040252662727023, + "united_atom:Rovibrational": 2.5277936366208014, "residue:Transvibrational": 0.0, - "residue:Rovibrational": 6.102344853380676, - "polymer:FTmat-Transvibrational": 14.075720078226187, + "residue:Rovibrational": 24.80670067454149, + "polymer:FTmat-Transvibrational": 60.47397935339153, "polymer:FTmat-Rovibrational": 0.0, "united_atom:Conformational": 5.292271495278918, "residue:Conformational": 0.0, "polymer:Orientational": 4.758905336627712 }, - "total": 30.259644290140763 + "total": 97.85965049646045 } } } diff --git a/tests/regression/baselines/dna/grouping_each.json b/tests/regression/baselines/dna/grouping_each.json index 7e2fd86..6e2d655 100644 --- a/tests/regression/baselines/dna/grouping_each.json +++ b/tests/regression/baselines/dna/grouping_each.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli1/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli1/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "each", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/dna/selection_subset.json b/tests/regression/baselines/dna/selection_subset.json index 32816e0..86ed6ba 100644 --- a/tests/regression/baselines/dna/selection_subset.json +++ b/tests/regression/baselines/dna/selection_subset.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/ethyl-acetate/axes_off.json b/tests/regression/baselines/ethyl-acetate/axes_off.json index 0d455db..32c9fb8 100644 --- a/tests/regression/baselines/ethyl-acetate/axes_off.json +++ b/tests/regression/baselines/ethyl-acetate/axes_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/ethyl-acetate/combined_forcetorque_off.json b/tests/regression/baselines/ethyl-acetate/combined_forcetorque_off.json index 9e69d48..bb3dd52 100644 --- a/tests/regression/baselines/ethyl-acetate/combined_forcetorque_off.json +++ b/tests/regression/baselines/ethyl-acetate/combined_forcetorque_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/ethyl-acetate/default.json b/tests/regression/baselines/ethyl-acetate/default.json index 0f20cb2..c5523de 100644 --- a/tests/regression/baselines/ethyl-acetate/default.json +++ b/tests/regression/baselines/ethyl-acetate/default.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/ethyl-acetate/frame_window.json b/tests/regression/baselines/ethyl-acetate/frame_window.json index 5243dcf..6bf5460 100644 --- a/tests/regression/baselines/ethyl-acetate/frame_window.json +++ b/tests/regression/baselines/ethyl-acetate/frame_window.json @@ -26,20 +26,20 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.7923511180672675, - "united_atom:Rovibrational": 71.06179603616442, - "residue:FTmat-Transvibrational": 83.06772281534602, - "residue:FTmat-Rovibrational": 48.869571179742096, + "united_atom:Transvibrational": 28.312711247966337, + "united_atom:Rovibrational": 51.99036142818903, + "residue:FTmat-Transvibrational": 67.80560626717748, + "residue:FTmat-Rovibrational": 55.1631201009248, "united_atom:Conformational": 8.635471458692102, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 212.4269126080119 + "total": 211.90727050294976 } } } diff --git a/tests/regression/baselines/ethyl-acetate/grouping_each.json b/tests/regression/baselines/ethyl-acetate/grouping_each.json index 1c64a90..b5cf4dd 100644 --- a/tests/regression/baselines/ethyl-acetate/grouping_each.json +++ b/tests/regression/baselines/ethyl-acetate/grouping_each.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/ethyl-acetate/rad.json b/tests/regression/baselines/ethyl-acetate/rad.json index d63d0dc..8f60029 100644 --- a/tests/regression/baselines/ethyl-acetate/rad.json +++ b/tests/regression/baselines/ethyl-acetate/rad.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/ethyl-acetate/selection_subset.json b/tests/regression/baselines/ethyl-acetate/selection_subset.json index e704b62..c5123a9 100644 --- a/tests/regression/baselines/ethyl-acetate/selection_subset.json +++ b/tests/regression/baselines/ethyl-acetate/selection_subset.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methane/axes_off.json b/tests/regression/baselines/methane/axes_off.json index be31bc2..58750f5 100644 --- a/tests/regression/baselines/methane/axes_off.json +++ b/tests/regression/baselines/methane/axes_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 112.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methane/combined_forcetorque_off.json b/tests/regression/baselines/methane/combined_forcetorque_off.json index baf41a2..8660c84 100644 --- a/tests/regression/baselines/methane/combined_forcetorque_off.json +++ b/tests/regression/baselines/methane/combined_forcetorque_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 112.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methane/default.json b/tests/regression/baselines/methane/default.json index f95f6b9..b427cc2 100644 --- a/tests/regression/baselines/methane/default.json +++ b/tests/regression/baselines/methane/default.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methane/frame_window.json b/tests/regression/baselines/methane/frame_window.json index 315c8a6..763e8c5 100644 --- a/tests/regression/baselines/methane/frame_window.json +++ b/tests/regression/baselines/methane/frame_window.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 112.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw4/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,17 +26,17 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { - "united_atom:Transvibrational": 42.1495717236188, - "united_atom:Rovibrational": 39.226038972684975, + "united_atom:Transvibrational": 40.70376001258969, + "united_atom:Rovibrational": 33.778792396823484, "united_atom:Conformational": 0.0, "united_atom:Orientational": 0.0 }, - "total": 81.37561069630377 + "total": 74.48255240941317 } } } diff --git a/tests/regression/baselines/methane/grouping_each.json b/tests/regression/baselines/methane/grouping_each.json index 143d4d2..d2f55a0 100644 --- a/tests/regression/baselines/methane/grouping_each.json +++ b/tests/regression/baselines/methane/grouping_each.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 112.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw15/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "each", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methane/rad.json b/tests/regression/baselines/methane/rad.json index 70d9aef..17bda11 100644 --- a/tests/regression/baselines/methane/rad.json +++ b/tests/regression/baselines/methane/rad.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 112.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methane/selection_subset.json b/tests/regression/baselines/methane/selection_subset.json index afdd234..563a747 100644 --- a/tests/regression/baselines/methane/selection_subset.json +++ b/tests/regression/baselines/methane/selection_subset.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 112.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw4/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw3/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methanol/axes_off.json b/tests/regression/baselines/methanol/axes_off.json index a4b5de8..9f5b444 100644 --- a/tests/regression/baselines/methanol/axes_off.json +++ b/tests/regression/baselines/methanol/axes_off.json @@ -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_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw5/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methanol/combined_forcetorque_off.json b/tests/regression/baselines/methanol/combined_forcetorque_off.json index 7a70b9b..bba6949 100644 --- a/tests/regression/baselines/methanol/combined_forcetorque_off.json +++ b/tests/regression/baselines/methanol/combined_forcetorque_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw15/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw14/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methanol/default.json b/tests/regression/baselines/methanol/default.json index e85e15a..94e52c5 100644 --- a/tests/regression/baselines/methanol/default.json +++ b/tests/regression/baselines/methanol/default.json @@ -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_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw0/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methanol/frame_window.json b/tests/regression/baselines/methanol/frame_window.json index 3c85317..ea727e5 100644 --- a/tests/regression/baselines/methanol/frame_window.json +++ b/tests/regression/baselines/methanol/frame_window.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw14/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw7/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,20 +26,20 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { "united_atom:Transvibrational": 0.0, - "united_atom:Rovibrational": 43.01626564417083, - "residue:FTmat-Transvibrational": 74.91032652381023, - "residue:FTmat-Rovibrational": 32.84395719280311, + "united_atom:Rovibrational": 34.6755419354061, + "residue:FTmat-Transvibrational": 61.225853411706915, + "residue:FTmat-Rovibrational": 29.74713345439499, "united_atom:Conformational": 0.0, "residue:Conformational": 0.0, "residue:Orientational": 0.0 }, - "total": 150.77054936078417 + "total": 125.64852880150801 } } } diff --git a/tests/regression/baselines/methanol/grouping_each.json b/tests/regression/baselines/methanol/grouping_each.json index 149c5c8..c260bdc 100644 --- a/tests/regression/baselines/methanol/grouping_each.json +++ b/tests/regression/baselines/methanol/grouping_each.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli4/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "each", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methanol/rad.json b/tests/regression/baselines/methanol/rad.json index eb41eb0..849b9f4 100644 --- a/tests/regression/baselines/methanol/rad.json +++ b/tests/regression/baselines/methanol/rad.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw13/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/methanol/selection_subset.json b/tests/regression/baselines/methanol/selection_subset.json index f8ad84f..f357b86 100644 --- a/tests/regression/baselines/methanol/selection_subset.json +++ b/tests/regression/baselines/methanol/selection_subset.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw7/test_regression_matches_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/octonol/axes_off.json b/tests/regression/baselines/octonol/axes_off.json index 8cc8868..ab7d8db 100644 --- a/tests/regression/baselines/octonol/axes_off.json +++ b/tests/regression/baselines/octonol/axes_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw13/test_regression_matches_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli4/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/octonol/combined_forcetorque_off.json b/tests/regression/baselines/octonol/combined_forcetorque_off.json index 7db4afc..e07b813 100644 --- a/tests/regression/baselines/octonol/combined_forcetorque_off.json +++ b/tests/regression/baselines/octonol/combined_forcetorque_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/octonol/default.json b/tests/regression/baselines/octonol/default.json index 63438c4..c1d16e7 100644 --- a/tests/regression/baselines/octonol/default.json +++ b/tests/regression/baselines/octonol/default.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli5/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw3/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/octonol/frame_window.json b/tests/regression/baselines/octonol/frame_window.json index 6339b09..1c4e99d 100644 --- a/tests/regression/baselines/octonol/frame_window.json +++ b/tests/regression/baselines/octonol/frame_window.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw0/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,20 +26,20 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { - "united_atom:Transvibrational": 0.5593770868041172, - "united_atom:Rovibrational": 13.488941026792721, - "residue:FTmat-Transvibrational": 79.60741090497159, - "residue:FTmat-Rovibrational": 60.864478264811964, + "united_atom:Transvibrational": 65.86600728016141, + "united_atom:Rovibrational": 162.26463085986236, + "residue:FTmat-Transvibrational": 74.84326467422125, + "residue:FTmat-Rovibrational": 60.95710412746361, "united_atom:Conformational": 16.651144380045313, "residue:Conformational": 0.0, "residue:Orientational": 25.79114991860739 }, - "total": 196.9625015820331 + "total": 406.37330124036134 } } } diff --git a/tests/regression/baselines/octonol/grouping_each.json b/tests/regression/baselines/octonol/grouping_each.json index bf301e9..d8b159b 100644 --- a/tests/regression/baselines/octonol/grouping_each.json +++ b/tests/regression/baselines/octonol/grouping_each.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw15/test_regression_matches_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw5/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "each", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/octonol/rad.json b/tests/regression/baselines/octonol/rad.json index 90121a6..1521b6d 100644 --- a/tests/regression/baselines/octonol/rad.json +++ b/tests/regression/baselines/octonol/rad.json @@ -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_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw15/test_regression_matches_baseli3/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/octonol/selection_subset.json b/tests/regression/baselines/octonol/selection_subset.json index ef07f7b..c4ae6bd 100644 --- a/tests/regression/baselines/octonol/selection_subset.json +++ b/tests/regression/baselines/octonol/selection_subset.json @@ -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_baseli3/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw10/test_regression_matches_baseli4/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/water/axes_off.json b/tests/regression/baselines/water/axes_off.json index 172edc9..f10b21b 100644 --- a/tests/regression/baselines/water/axes_off.json +++ b/tests/regression/baselines/water/axes_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw12/test_regression_matches_baseli6/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw3/test_regression_matches_baseli4/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/water/combined_forcetorque_off.json b/tests/regression/baselines/water/combined_forcetorque_off.json index c1e6c67..15ac1d5 100644 --- a/tests/regression/baselines/water/combined_forcetorque_off.json +++ b/tests/regression/baselines/water/combined_forcetorque_off.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/water/default.json b/tests/regression/baselines/water/default.json index f05b696..393e060 100644 --- a/tests/regression/baselines/water/default.json +++ b/tests/regression/baselines/water/default.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw15/test_regression_matches_baseli4/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw5/test_regression_matches_baseli4/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/water/frame_window.json b/tests/regression/baselines/water/frame_window.json index 6f4fc5f..322c4f0 100644 --- a/tests/regression/baselines/water/frame_window.json +++ b/tests/regression/baselines/water/frame_window.json @@ -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_baseli4/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw15/test_regression_matches_baseli4/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,17 +26,17 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { "components": { - "united_atom:Transvibrational": 48.25352455371683, - "united_atom:Rovibrational": 23.131550866115766, + "united_atom:Transvibrational": 46.684099714230925, + "united_atom:Rovibrational": 17.694014405444744, "united_atom:Conformational": 0.0, "united_atom:Orientational": 0.0 }, - "total": 71.38507541983259 + "total": 64.37811411967567 } } } diff --git a/tests/regression/baselines/water/grouping_each.json b/tests/regression/baselines/water/grouping_each.json index 7ad5062..c7e83e5 100644 --- a/tests/regression/baselines/water/grouping_each.json +++ b/tests/regression/baselines/water/grouping_each.json @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/water/rad.json b/tests/regression/baselines/water/rad.json index 57abf9f..59230c5 100644 --- a/tests/regression/baselines/water/rad.json +++ b/tests/regression/baselines/water/rad.json @@ -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_baseli2/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw11/test_regression_matches_baseli5/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/water/selection_subset.json b/tests/regression/baselines/water/selection_subset.json index 3fc34fe..662ddc6 100644 --- a/tests/regression/baselines/water/selection_subset.json +++ b/tests/regression/baselines/water/selection_subset.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw9/test_regression_matches_baseli4/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli2/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": true, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/regression/baselines/water/water_off.json b/tests/regression/baselines/water/water_off.json index 85614af..f9575fd 100644 --- a/tests/regression/baselines/water/water_off.json +++ b/tests/regression/baselines/water/water_off.json @@ -14,7 +14,7 @@ "bin_width": 30, "temperature": 298.0, "verbose": false, - "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw6/test_regression_matches_baseli4/job001/output_file.json", + "output_file": "/tmp/pytest-of-ogo12949/pytest-3/popen-gw7/test_regression_matches_baseli4/job001/output_file.json", "force_partitioning": 0.5, "water_entropy": false, "grouping": "molecules", @@ -26,7 +26,7 @@ "python": "3.13.5", "platform": "Linux-6.17.0-1017-oem-x86_64-with-glibc2.39", "codeentropy_version": "2.1.1", - "git_sha": "ac1f2ac999409433f391e45cffd116cdecc46096" + "git_sha": "f2e0e7c509c6683eea94dd25a25bba2639c0bb96" }, "groups": { "0": { diff --git a/tests/unit/CodeEntropy/levels/test_level_dag_reduction.py b/tests/unit/CodeEntropy/levels/test_level_dag_reduction.py index 5b00f40..9ad3152 100644 --- a/tests/unit/CodeEntropy/levels/test_level_dag_reduction.py +++ b/tests/unit/CodeEntropy/levels/test_level_dag_reduction.py @@ -75,7 +75,7 @@ def test_run_frame_stage_calls_execute_frame_for_each_ts(simple_ts_list): u = MagicMock() u.trajectory = simple_ts_list - shared = {"reduced_universe": u, "start": 0, "end": 3, "step": 1, "n_frames": 3} + shared = {"reduced_universe": u, "start": 0, "end": 10, "step": 1, "n_frames": 10} dag._frame_dag = MagicMock() dag._frame_dag.execute_frame.side_effect = lambda shared_data, frame_index: { @@ -87,5 +87,5 @@ def test_run_frame_stage_calls_execute_frame_for_each_ts(simple_ts_list): dag._run_frame_stage(shared) - assert dag._frame_dag.execute_frame.call_count == 3 - assert dag._reduce_one_frame.call_count == 3 + assert dag._frame_dag.execute_frame.call_count == 10 + assert dag._reduce_one_frame.call_count == 10