From f2acb2ea4646c6b97cbfe6d4796545915e685bff Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Fri, 12 Apr 2024 09:02:09 -0700 Subject: [PATCH 1/3] Don't dump all results to std out --- openfecli/commands/quickrun.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/openfecli/commands/quickrun.py b/openfecli/commands/quickrun.py index 8be380352..dcd6f9d33 100644 --- 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(): From dd7c4a8d84011b2eecf869c82c64542fe2a91c9f Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Wed, 17 Apr 2024 07:56:29 -0700 Subject: [PATCH 2/3] update tests to match new std output --- openfecli/tests/commands/test_quickrun.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openfecli/tests/commands/test_quickrun.py b/openfecli/tests/commands/test_quickrun.py index c09ca7d76..d78b82827 100644 --- 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() From 5be5bee2e0052c4595c69db17e57dfb251bed8be Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Wed, 17 Apr 2024 08:24:19 -0700 Subject: [PATCH 3/3] fix mypy error --- .github/workflows/mypy.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/mypy.yaml b/.github/workflows/mypy.yaml index 8eb165688..c8b9337cb 100644 --- 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"