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Add sleep argument to submit_new_batch and fix verbose #20

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merged 4 commits into from
Dec 4, 2024
Merged

Add sleep argument to submit_new_batch and fix verbose #20

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5c52012
Remove language version for black pre-commit hook
t-reents Mar 6, 2024
5791f42
Add optional delay between submissions
t-reents Mar 6, 2024
888b656
Fix `submit_new_batch` when `verbose = True`
t-reents Mar 6, 2024
bcd0f0f
Fix number of submitted `WorkChain`s
t-reents May 22, 2024
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1 change: 0 additions & 1 deletion .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,6 @@ repos:
rev: 23.3.0
hooks:
- id: black
language_version: python3.9

- repo: https://github.com/charliermarsh/ruff-pre-commit
rev: 'v0.0.262'
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14 changes: 9 additions & 5 deletions aiida_submission_controller/base.py
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Expand Up @@ -2,6 +2,7 @@
"""A prototype class to submit processes in batches, avoiding to submit too many."""
import abc
import logging
import time
from typing import Optional

from aiida import engine, orm
Expand Down Expand Up @@ -178,11 +179,12 @@ def num_already_run(self):
"""Number of processes that have already been submitted (and might or might not have finished)."""
return len(self._check_submitted_extras())

def submit_new_batch(self, dry_run=False, sort=False, verbose=False):
def submit_new_batch(self, dry_run=False, sort=False, verbose=False, sleep=0):
"""Submit a new batch of calculations, ensuring less than self.max_concurrent active at the same time."""
CMDLINE_LOGGER.level = logging.INFO if verbose else logging.WARNING

extras_to_run = list(set(self.get_all_extras_to_submit()).difference(self._check_submitted_extras()))
all_extras = set(self.get_all_extras_to_submit())
extras_to_run = list(all_extras.difference(self._check_submitted_extras()))

if sort:
extras_to_run = sorted(extras_to_run)
Expand All @@ -203,7 +205,7 @@ def submit_new_batch(self, dry_run=False, sort=False, verbose=False):
table.add_column("Available", justify="left", style="cyan", no_wrap=True)

table.add_row(
str(self.parent_group.count()),
str(len(all_extras)),
str(self.num_already_run),
str(self.num_to_run),
str(self.max_concurrent),
Expand All @@ -213,10 +215,10 @@ def submit_new_batch(self, dry_run=False, sort=False, verbose=False):
console = Console()
console.print(table)

if number_to_submit <= 0:
if number_to_submit <= 0 or self.num_to_run == 0:
print("[bold blue]Info:[/] 😴 Nothing to submit.")
else:
print(f"[bold blue]Info:[/] 🚀 Submitting {number_to_submit} new workchains!")
print(f"[bold blue]Info:[/] 🚀 Submitting {min(number_to_submit, self.num_to_run)} new workchains!")

submitted = {}

Expand All @@ -239,6 +241,8 @@ def submit_new_batch(self, dry_run=False, sort=False, verbose=False):
wc_node.set_extra_many(get_extras_dict(self.get_extra_unique_keys(), workchain_extras))
self.group.add_nodes([wc_node])
submitted[workchain_extras] = wc_node
# Only add a delay if the submission was successful
time.sleep(sleep)

return submitted

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