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update abfe test data #1862

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update abfe test data #1862

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3d6f980
update abfe test data
atravitz Mar 5, 2026
1c347a4
fixing regression test data
atravitz Mar 6, 2026
21ec959
add tests for prior behavior
atravitz Mar 6, 2026
215a5b8
Merge branch 'main' into maint/update_abfe_test_data
atravitz Mar 6, 2026
d738402
Merge branch 'main' into maint/update_abfe_test_data
atravitz Mar 9, 2026
be08a62
Merge branch 'main' into maint/update_abfe_test_data
atravitz Mar 10, 2026
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4 changes: 2 additions & 2 deletions src/openfecli/data/_registry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,9 +19,9 @@
known_hash="md5:ff7313e14eb6f2940c6ffd50f2192181",
)
zenodo_abfe_data = dict(
base_url="doi:10.5281/zenodo.17348229/",
base_url="doi:10.5281/zenodo.18869458/",
fname="abfe_results.zip",
known_hash="md5:547f896e867cce61979d75b7e082f6ba",
known_hash="md5:7702338fddb0cc3ede59809f670ef506",
)
zenodo_septop_data = dict(
base_url="doi:10.5281/zenodo.17435569/",
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2 changes: 1 addition & 1 deletion src/openfecli/tests/commands/test_gather/test_abfe_full_results_dg_.tsv
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Original file line number Diff line number Diff line change
@@ -1,2 +1,2 @@
ligand DG (kcal/mol) std dev uncertainty (kcal/mol)
1 -18.36 0.98
1 -19.6 1.5
18 changes: 18 additions & 0 deletions src/openfecli/tests/commands/test_gather/test_abfe_full_results_raw_.tsv
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Original file line number Diff line number Diff line change
@@ -1,10 +1,28 @@
leg ligand DG (kcal/mol) MBAR uncertainty (kcal/mol)
complex 1 34.77 0.81
complex 1 36.87 0.36
complex 1 36.17 0.80
complex 1 39.24 0.44
complex 1 36.34 0.91
complex 1 37.46 0.48
solvent 1 5.5 1.4
solvent 1 10.57 0.66
solvent 1 5.4 1.4
solvent 1 10.48 0.65
solvent 1 6.5 1.4
solvent 1 10.41 0.66
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -9.0 0.0
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -9.0 0.0
standard_state_correction 1 -8.9 0.0
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -9.3 0.0
standard_state_correction 1 -9.3 0.0
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -9.1 0.0
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -8.9 0.0
standard_state_correction 1 -8.9 0.0
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -9.0 0.0
4 changes: 2 additions & 2 deletions src/openfecli/tests/commands/test_gather/test_abfe_single_repeat_dg_.tsv
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Original file line number Diff line number Diff line change
@@ -1,2 +1,2 @@
ligand DG (kcal/mol) MBAR uncertainty (kcal/mol)
1 -17.36 0.75
ligand DG (kcal/mol) std dev uncertainty (kcal/mol)
1 -18.8 1.5
6 changes: 6 additions & 0 deletions src/openfecli/tests/commands/test_gather/test_abfe_single_repeat_raw_.tsv
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Original file line number Diff line number Diff line change
@@ -1,4 +1,10 @@
leg ligand DG (kcal/mol) MBAR uncertainty (kcal/mol)
complex 1 34.77 0.81
complex 1 36.87 0.36
solvent 1 5.5 1.4
solvent 1 10.57 0.66
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -9.0 0.0
standard_state_correction 1 0.0 0.0
standard_state_correction 1 -9.0 0.0
standard_state_correction 1 -8.9 0.0
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