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Fine tuning for web app purpose #1126

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Fine tuning for web app purpose #1126

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5fc7039
removing mpi.pkl files at cleaning steps
VGPReys Oct 30, 2024
2c06f17
no more bioexcel survey
VGPReys Oct 30, 2024
c1a429b
local structures in analysis & archiving haddock3 run
VGPReys Oct 31, 2024
86815a1
Merge branch 'main' into 1116-finetunes-4-webapp
VGPReys Nov 1, 2024
3ea287d
update test
VGPReys Nov 1, 2024
d8eac26
Merge branch 'main' into 1116-finetunes-4-webapp
VGPReys Nov 1, 2024
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20 changes: 14 additions & 6 deletions src/haddock/clis/cli.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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(
Expand Down Expand Up @@ -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 (
Expand Down Expand Up @@ -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,
Expand All @@ -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)
Expand Down
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