[WIP] cli json inspection

openfecli/commands/gather.py

@@ -7,8 +7,6 @@
 from typing import Callable, Literal
 import warnings
 
-from openfe.protocols.openmm_rfe.equil_rfe_methods import RelativeHybridTopologyProtocolResult as rfe_result
-from openfe.protocols import openmm_rfe
 from openfecli import OFECommandPlugin
 from openfecli.clicktypes import HyphenAwareChoice
 
@@ -204,6 +202,8 @@ def _parse_raw_units(results: dict) -> list[tuple]:
 
 def _get_ddgs(legs:dict, error_on_missing=True):
     import numpy as np
+    from openfe.protocols.openmm_rfe.equil_rfe_methods import RelativeHybridTopologyProtocolResult as rfe_result
+
     DDGs = []
     for ligpair, vals in sorted(legs.items()):
         set_vals = set(vals)

openfecli/commands/peek.py

@@ -0,0 +1,36 @@
+import click
+import os
+import pathlib
+
+from openfecli import OFECommandPlugin
+
+# Copied from gather.py - should live in utils but is slow to import right now.
+def load_results(fpath:os.PathLike|str)->dict:
+    """Load the data from a results JSON into a dict
+
+    Parameters
+    ----------
+    fpath : os.PathLike | str
+        The path to deserialized results.
+
+    Returns
+    -------
+    dict
+        A dict containing data from the results JSON.
+    """
+
+    import json
+    from gufe.tokenization import JSON_HANDLER
+    return json.load(open(fpath, 'r'), cls=JSON_HANDLER.decoder)
+
+@click.command('peek', short_help="Print the reduced contents (omitting large data) of a results JSON.")
+@click.argument('json', type=click.Path(dir_okay=False, file_okay=True, path_type=pathlib.Path), required=True)
+def peek(json:pathlib.Path):
+
+    data = load_results(json)
+    click.echo(data.keys())
+
+PLUGIN = OFECommandPlugin(command=peek,
+                          section="Miscellaneous",
+                          requires_ofe=(1,0)
+                          )

openfecli/tests/commands/test_peek.py

@@ -0,0 +1,26 @@
+import pytest
+from importlib import resources
+import pathlib
+import json
+from click.testing import CliRunner
+
+from openfecli.commands.peek import peek
+from gufe.tokenization import JSON_HANDLER
+
+
+@pytest.fixture
+def json_file():
+    with resources.files('openfecli.tests.data') as d:
+        json_file = str(d / 'transformation.json')
+
+    return json_file
+
+def test_peek(json_file):
+
+    runner = CliRunner()
+    with runner.isolated_filesystem():
+        result = runner.invoke(peek, json_file)
+        assert result.exit_code == 0
+        assert "name" in result.output
+
+