Regenerate results JSON files

2026-06-04 14:14:22 +08:00 · 2024-02-08 12:05:02 +00:00
parent b3a7e1342f
commit 7e268de85c
4 changed files with 1 additions and 1 deletions
--- a/devtools/data/gen-serialized-results.py
+++ b/devtools/data/gen-serialized-results.py
@@ -127,7 +127,7 @@ def generate_rfe_json(smcA, smcB):
    systemB = openfe.ChemicalSystem({'ligand': a_smcB})

    dag = protocol.create(
-        stateA=systemA, stateB=systemB, mapping={'ligands': mapping}
+        stateA=systemA, stateB=systemB, mapping=mapping
    )

    execute_and_serialize(dag, protocol, "RHFEProtocol")
--- a/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz
+++ b/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz
--- a/openfe/tests/data/openmm_md/MDProtocol_json_results.gz
+++ b/openfe/tests/data/openmm_md/MDProtocol_json_results.gz
--- a/openfe/tests/data/openmm_rfe/RHFEProtocol_json_results.gz
+++ b/openfe/tests/data/openmm_rfe/RHFEProtocol_json_results.gz