Merge pull request #824 from OpenFreeEnergy/mikemhenry-patch-1

Don't dump all results to std out
OpenFreeEnergy · Apr 17, 2024 · 2280b01 · 2280b01
2 parents 59352a1 + 7f9c752
commit 2280b01
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Showing 3 changed files with 1 addition and 7 deletions.
diff --git a/.github/workflows/mypy.yaml b/.github/workflows/mypy.yaml
@@ -36,6 +36,7 @@ jobs:
           cache-downloads-key: downloads-${{ steps.date.outputs.date }}
           create-args: >-
             python=3.9
+            rdkit=2023.09.5
           init-shell: bash
 
       - name: "Install steps"

diff --git a/openfecli/commands/quickrun.py b/openfecli/commands/quickrun.py
@@ -133,12 +133,6 @@ def quickrun(transformation, work_dir, output):
         json.dump(out_dict, outf, cls=JSON_HANDLER.encoder)
 
     write(f"Here is the result:\n\tdG = {estimate} ± {uncertainty}\n")
-
-    write("Additional information:")
-    for result in dagresult.protocol_unit_results:
-        write(f"{result.name}:")
-        write(result.outputs)
-
     write("")
 
     if not dagresult.ok():

diff --git a/openfecli/tests/commands/test_quickrun.py b/openfecli/tests/commands/test_quickrun.py
@@ -29,7 +29,6 @@ def test_quickrun(extra_args, json_file):
         result = runner.invoke(quickrun, [json_file] + extras)
         assert result.exit_code == 0
         assert "Here is the result" in result.output
-        assert "Additional information" in result.output
 
         if outfile := extra_args.get('-o'):
             assert pathlib.Path(outfile).exists()