Skip to content

add verbose env #391

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
PythonFZ wants to merge 2 commits into
base: main
Choose a base branch
from
+3 −0
Open

add verbose env #391

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
0a55042
add verbose env
PythonFZ Feb 21, 2025
7d2419a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 21, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
3 changes: 3 additions & 0 deletions ipsuite/configuration_generation/packmol.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
"""Use packmole to create a periodic box"""

import logging
import os
import random

import ase
Expand Down Expand Up @@ -64,6 +65,7 @@ def run(self):
tolerance=self.tolerance,
density=self.density,
pbc=self.pbc,
verbose=bool(os.environ.get("IPSUITE_PACKMOL_VERBOSE", False)),
)
]

Expand Down Expand Up @@ -120,5 +122,6 @@ def run(self):
tolerance=self.tolerance,
density=self.density,
pbc=self.pbc,
verbose=bool(os.environ.get("IPSUITE_PACKMOL_VERBOSE", False)),
)
)