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.

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

Updated for new task handling #1

Merged
merged 3 commits into from
May 26, 2024
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
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
5 changes: 4 additions & 1 deletion HISTORY.rst
Original file line number Diff line number Diff line change
@@ -1,7 +1,10 @@
=======
History
=======

2024.5.26 -- Updated for new task handling
* The new handling of running tasks such as LAMMPS required a small change in the
code.

2023.9.5 -- Changed default to using only MSD
* The Helfand moments approach seems give incorrect results if the sampling time is
too long. It is not dramatic, but gives increasingly incorrect results as the
Expand Down
5 changes: 4 additions & 1 deletion diffusivity_step/diffusivity.py
Original file line number Diff line number Diff line change
Expand Up @@ -508,7 +508,7 @@ def analyze(self, indent="", P=None, style="full", run=None, **kwargs):
)
length = len(tmp.splitlines()[0])
text += "\n"
text += f"Diffusion Coefficients (* {self._scale:.1e})".center(length)
text += f"Diffusion Coefficients (* {self._scale:.1e} m^2/s)".center(length)
text += "\n"
text += tmp
text += "\n"
Expand Down Expand Up @@ -588,6 +588,9 @@ def description_text(self, P=None, short=False):
# The subflowchart
self.subflowchart.root_directory = self.flowchart.root_directory

# Make sure that the subflowchart has the executor
self.subflowchart.executor = self.flowchart.executor

# Get the first real node
node = self.subflowchart.get_node("1").next()

Expand Down
Loading
Loading