From 895ea25445cbdf7e154f443eaeb185549a532295 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Sun, 20 Oct 2024 11:23:27 -0400 Subject: [PATCH] Bugfixes: Formatting of output and typos * Fixed formatting of output * Fixed typos in the references --- HISTORY.rst | 4 ++++ structure_step/data/references.bib | 2 +- structure_step/structure.py | 2 +- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/HISTORY.rst b/HISTORY.rst index e7a539e..567208b 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,10 @@ ======= History ======= +2024.10.20 -- Bugfixes: Formatting of output and typos + * Fixed formatting of output + * Fixed typos in the references + 2024.10.15 -- Enhancement: improved output and aded to results * Added energy, etc. to results * Added more detail to printed output diff --git a/structure_step/data/references.bib b/structure_step/data/references.bib index 95ffee3..b0ad2bb 100644 --- a/structure_step/data/references.bib +++ b/structure_step/data/references.bib @@ -33,7 +33,7 @@ @Misc{structure_step title = {Structure plug-in for SEAMM}, month = {$month}, year = {$year}, - organization = {molssi-seamm}, + organization = {The Molecular Sciences Software Institute (MolSSI)}, url = {https://github.com/molssi-seamm/structure_step }, address = {USA}, version = {$version} diff --git a/structure_step/structure.py b/structure_step/structure.py index 57a37af..fdbc7b6 100644 --- a/structure_step/structure.py +++ b/structure_step/structure.py @@ -254,7 +254,7 @@ def description_text(self, P=None, short=False, natoms=None): text += " The workflow will continue if the structure " text += "does not converge." - result += "\n" + str(__(text, **P, indent=7 * " ")) + result += "\n" + str(__(text, **P, indent=4 * " ")) # Make sure the subflowchart has the data from the parent flowchart self.subflowchart.root_directory = self.flowchart.root_directory