From 9029c4666c46748b68370c479ddfb5005ae8c288 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Fri, 21 Feb 2025 12:53:07 +1000 Subject: [PATCH 1/2] Add explicit python path to top of PolyTop example files for bash, to make sure scripts execute on Linux distributions without a GUI --- polytop_examples/dendrimer_ethylamine.py | 2 ++ polytop_examples/linear_PEI.py | 2 ++ polytop_examples/star_PEG.py | 2 ++ 3 files changed, 6 insertions(+) diff --git a/polytop_examples/dendrimer_ethylamine.py b/polytop_examples/dendrimer_ethylamine.py index 4a0d200..620198e 100644 --- a/polytop_examples/dendrimer_ethylamine.py +++ b/polytop_examples/dendrimer_ethylamine.py @@ -1,3 +1,5 @@ +#!/usr/bin/env python + # Construction of an ethylamine dendrimer # Import required Classes from PolyTop diff --git a/polytop_examples/linear_PEI.py b/polytop_examples/linear_PEI.py index 0a24f28..db0ddd7 100644 --- a/polytop_examples/linear_PEI.py +++ b/polytop_examples/linear_PEI.py @@ -1,3 +1,5 @@ +#!/usr/bin/env python + # Construction of a simple linear homopolymer of PEI # This polymer will be 20 monomers long and constructed by joining Atom N71 to diff --git a/polytop_examples/star_PEG.py b/polytop_examples/star_PEG.py index 86ed8d7..47dd736 100644 --- a/polytop_examples/star_PEG.py +++ b/polytop_examples/star_PEG.py @@ -1,3 +1,5 @@ +#!/usr/bin/env python + # Construction of a 4-arm PEG star polymer from single monomeric units # Import required Classes from PolyTop From 4716b21e63d95bb7fe3fae8aa2e0b9d11e7c55de Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Fri, 21 Feb 2025 13:15:44 +1000 Subject: [PATCH 2/2] Update PolyTop example scripts permissions to ensure users can execute from working directory with './script.py' --- polytop_examples/dendrimer_ethylamine.py | 0 polytop_examples/linear_PEI.py | 0 polytop_examples/star_PEG.py | 0 3 files changed, 0 insertions(+), 0 deletions(-) mode change 100644 => 100755 polytop_examples/dendrimer_ethylamine.py mode change 100644 => 100755 polytop_examples/linear_PEI.py mode change 100644 => 100755 polytop_examples/star_PEG.py diff --git a/polytop_examples/dendrimer_ethylamine.py b/polytop_examples/dendrimer_ethylamine.py old mode 100644 new mode 100755 diff --git a/polytop_examples/linear_PEI.py b/polytop_examples/linear_PEI.py old mode 100644 new mode 100755 diff --git a/polytop_examples/star_PEG.py b/polytop_examples/star_PEG.py old mode 100644 new mode 100755