[WIP] quickrun result error inspection

openfecli/commands/inspect_result.py

@@ -0,0 +1,52 @@
+import click
+from openfecli import OFECommandPlugin
+
+import json
+import warnings
+
+def unit_summary(unit_label, unit):
+    qualname = unit['__qualname__']
+    if qualname == "ProtocolUnitResult":
+        yield f"Unit {unit_label} ran successfully."
+    elif qualname == "ProtocolUnitFailure":
+        yield f"Unit {unit_label} failed with an error:"
+        yield f"{unit['exception'][0]}: {unit['exception'][1][0]}"
+        yield f"{unit['traceback']}"
+    else:
+        warnings.warn(f"Unexpected result type '{aqualname}' from unit "
+                      f"{unit_label}")
+
+def result_summary(result_dict):
+    import math
+    # we were success or failurea
+    estimate = result_dict['estimate']['magnitude']
+    success = "FAILURE" if math.isnan(estimate) else "SUCCESS"
+    yield f"This edge was a {success}."
+    units = result_dict['unit_results']
+    yield f"This edge consists of {len(units)} units."
+    yield ""
+    for unit_label, unit in units.items():
+        yield from unit_summary(unit_label, unit)
+        yield ""
+
+
+@click.command(
+    'inspect-result',
+    short_help="Inspect result to show errors.",
+)
+@click.argument('result_json', type=click.Path(exists=True, readable=True))
+def inspect_result(result_json):
+    with open(result_json, mode='r') as f:
+        result_dict = json.loads(f.read())
+
+    for line in result_summary(result_dict):
+        print(line)
+
+PLUGIN = OFECommandPlugin(
+    command=inspect_result,
+    section="Quickrun Executor",
+    requires_ofe=(0, 10)
+)
+
+if __name__ == "__main__":
+    inspect_result()

openfecli/commands/plan_rbfe_network.py

@@ -7,6 +7,7 @@
 from openfecli import OFECommandPlugin
 from openfecli.parameters import (
     MOL_DIR, PROTEIN, MAPPER, OUTPUT_DIR, COFACTORS,
+    NEW_STORAGE_OUTPUT,  # separate line for easy delete later
 )
 from openfecli.plan_alchemical_networks_utils import plan_alchemical_network_output
 
@@ -82,9 +83,11 @@ def plan_rbfe_network_main(
     help=OUTPUT_DIR.kwargs["help"] + " Defaults to `./alchemicalNetwork`.",
     default="alchemicalNetwork",
 )
+@NEW_STORAGE_OUTPUT.parameter()
 @print_duration
 def plan_rbfe_network(
-    molecules: List[str], protein: str, cofactors: tuple[str], output_dir: str
+    molecules: List[str], protein: str, cofactors: tuple[str],
+    output_dir: str, new_storage: bool,
 ):
     """
     Plan a relative binding free energy network, saved as JSON files for
@@ -175,12 +178,16 @@ def plan_rbfe_network(
 
     # OUTPUT
     write("Output:")
-    write("\tSaving to: " + str(output_dir))
-    plan_alchemical_network_output(
-        alchemical_network=alchemical_network,
-        ligand_network=ligand_network,
-        folder_path=OUTPUT_DIR.get(output_dir),
-    )
+    if new_storage:
+        write("Got new storage!")
+        ...
+    else:
+        write("\tSaving to: " + str(output_dir))
+        plan_alchemical_network_output(
+            alchemical_network=alchemical_network,
+            ligand_network=ligand_network,
+            folder_path=OUTPUT_DIR.get(output_dir),
+        )
 
 
 PLUGIN = OFECommandPlugin(

openfecli/parameters/__init__.py

@@ -4,6 +4,6 @@
 from .mol import MOL
 from .mapper import MAPPER
 from .output import OUTPUT_FILE_AND_EXT
-from .output_dir import OUTPUT_DIR
+from .output_dir import OUTPUT_DIR, NEW_STORAGE_OUTPUT
 from .protein import PROTEIN
 from .molecules import MOL_DIR, COFACTORS

openfecli/parameters/output_dir.py

@@ -16,3 +16,10 @@ def get_dir(user_input, context):
     getter=get_dir,
     type=click.Path(file_okay=False, resolve_path=True),
 )
+
+NEW_STORAGE_OUTPUT = Option(
+    "--new-storage",
+    help="use the new storage",
+    is_flag=True,
+    hidden=True,
+)