Skip to content

Small fix in SF_surfcov_2D plot and mean_MFsurfchem#193

Merged
ajnonaka merged 6 commits into
mainfrom
surfchemtest
Aug 29, 2025
Merged

Small fix in SF_surfcov_2D plot and mean_MFsurfchem#193
ajnonaka merged 6 commits into
mainfrom
surfchemtest

Conversation

@HyuntaeJung

Copy link
Copy Markdown
Contributor
  1. src_compressible_stag/main_driver.cpp
    : There is an error when simulating 3D system with both SF calculation and n_ads_spec>0.
    This error is resolved by adding "do_2D &&" at line 1655 (if condition for plt_SF_surfcov_2D).
    I fixed it temporarily since (i) it works in my current systems, and (ii) the error only occurs when n_ads_spec>0.

  2. src_MFsurfchem/MFsurfchem_functions.cpp and MFsurfchem_namespace.H
    : add mean_MFsurfchem and mean_pressure[m], to compute adsorption and desorption rates with equilibrium values

@ajnonaka ajnonaka left a comment

Copy link
Copy Markdown
Contributor

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Thank you @HyuntaeJung for the PR and catching the 2D condition needed for the surface chemistry structure factor.

@ajnonaka
ajnonaka merged commit 8838f9b into main Aug 29, 2025
0 of 2 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants