Skip to content
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

Bugfix: Issue with initialization in subflowcharts #41

Merged
merged 1 commit into from
Dec 14, 2024
Merged

Bugfix: Issue with initialization in subflowcharts #41

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
2 changes: 2 additions & 0 deletions HISTORY.rst
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,6 +1,8 @@
=======
History
=======
2024.12.14 -- Bugfix: Issue with initialization in subflowcharts

2024.10.20 -- Added the standard results for drivers
* Added the standard results -- energy, gradients, and model -- that can be written
to Results.json for drivers like Structure Step and Thermochemistry Step.
Expand Down
3 changes: 2 additions & 1 deletion dftbplus_step/dftbplus.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -409,6 +409,8 @@ def run(self):
seamm.Node
The next node object in the flowchart.
"""
next_node = super().run(printer)

system, configuration = self.get_system_configuration(None)
n_atoms = configuration.n_atoms
if n_atoms == 0:
Expand All @@ -428,7 +430,6 @@ def run(self):
note="The principle DFTB+ citation.",
)

next_node = super().run(printer)
# Get the first real node
start = self.subflowchart.get_node("1")
node = start.next()
Expand Down
Loading