Fine tuning for web app purpose

integration_tests/test_full_workflow.py

@@ -2,8 +2,13 @@
 from pathlib import Path
 import os
 import shutil
-from haddock.libs.libworkflow import WorkflowManager
+
+from haddock.clis.cli import main as cli_main
+from haddock.clis.cli_analyse import main as cli_analyse
+from haddock.clis.cli_re import maincli
 from haddock.core.typing import Any
+from haddock.libs.libworkflow import WorkflowManager
+
 from integration_tests import GOLDEN_DATA
 
 
@@ -66,7 +71,7 @@ def test_interactive_analysis_on_workflow(monkeypatch):
 
         monkeypatch.chdir(tmpdir)
 
-        from haddock.clis.cli import main as cli_main
+
         cli_main(
             Path("workflow.cfg"),
         )
@@ -85,7 +90,7 @@ def test_interactive_analysis_on_workflow(monkeypatch):
 
         # now running interactive re-clustering
         clustfcc_dir = f"{run_dir}/2_clustfcc"
-        from haddock.clis.cli_re import maincli
+
         # faking sys.argv in input to haddock3-re
         monkeypatch.setattr("sys.argv",
                             ["haddock3-re", "clustfcc", clustfcc_dir, "-f", "0.7"]
@@ -106,14 +111,15 @@ def test_interactive_analysis_on_workflow(monkeypatch):
         assert Path(run_dir, "3_caprieval_interactive/capri_ss.tsv").exists() is True
 
         # now analyse the interactive folders
-        from haddock.clis.cli_analyse import main as cli_analyse
-        cli_analyse(run_dir,
-                    [2,3],
-                    10,
-                    format=None,
-                    scale=None,
-                    is_cleaned=True,
-                    inter=True)
+        cli_analyse(
+            run_dir,
+            [2, 3],
+            10,
+            format=None,
+            scale=None,
+            is_cleaned=True,
+            inter=True,
+            )
         exp_clustfcc_dir = Path(run_dir, "analysis", "2_clustfcc_interactive_analysis")
         exp_caprieval_dir = Path(run_dir, "analysis", "3_caprieval_interactive_analysis")
         assert os.path.isdir(exp_clustfcc_dir) is True

src/haddock/clis/cli.py

@@ -75,7 +75,7 @@ def cli(ap: ArgumentParser, main: Callable[..., None]) -> None:
 
 def maincli() -> None:
     """Execute main client."""
-    cli(ap, main)
+    cli(_ap(), main)
 
 
 def main(
@@ -117,6 +117,7 @@ def main(
         get_initial_greeting,
         gen_feedback_messages,
         )
+    from haddock.gear.postprocessing import archive_run
     from haddock.gear.prepare_run import setup_run
     from haddock.libs.libio import working_directory
     from haddock.libs.liblog import (
@@ -181,10 +182,7 @@ def main(
         restart_step = restart
         WorkflowManager_ = WorkflowManager
 
-    with (
-        working_directory(_run_dir),
-        log_error_and_exit(),
-    ):
+    with (working_directory(_run_dir), log_error_and_exit()):
         workflow = WorkflowManager_(
             workflow_params=params,
             start=restart_step,
@@ -193,10 +191,20 @@ def main(
 
         # Main loop of execution
         workflow.run()
+
+        # Run post-processing steps
         if other_params["postprocess"]:
-            workflow.postprocess()
+            workflow.postprocess(self_contained=other_params["gen_archive"])
+        # Clean outputs
         workflow.clean()
 
+    # Generate archive of the run
+    if other_params["gen_archive"]:
+        _run_archive, _analysis_archive = archive_run(_run_dir)
+        log.info(f"Run archive created: {_run_archive}!")
+        if _analysis_archive:
+            log.info(f"Run analysis archive created: {_analysis_archive}")
+
     # Finish
     end = time()
     elapsed = convert_seconds_to_min_sec(end - start)