From 694ded9ca0f41a7841e401d5dccfe723992b5add Mon Sep 17 00:00:00 2001 From: siebevl <123734779+siebevl@users.noreply.github.com> Date: Sat, 28 Mar 2026 22:36:17 +0100 Subject: [PATCH] Update README.md --- README.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 228c08d..0159c1f 100644 --- a/README.md +++ b/README.md @@ -4,10 +4,11 @@ (siebevanlommel 2026) -/spectrum uses molmod+yaff library dependencies, which can break on newer Ubuntu versions + +/spectrum uses old molmod+yaff library dependencies, which can break on newer Ubuntu versions /spectrum_ase uses an networkx+ase solution, which should fix this -This repository contains data related to the following publication in ACS-JCTC: . The folder `vasp/` contains input files for the structural optimization and NMR calculations of the covalent organic framework materials studied. The folders `spectrum/` and `spectrum_ase/` contains the following Python scripts and files, which may be used to produce a computational NMR spectrum based on theoretical shielding data using the gs model as described in the main text: +This repository contains data related to the following publication in ACS-JCTC: . The folder `vasp/` contains input files for the structural optimization and NMR calculations of the covalent organic framework materials studied. The folders `spectrum/` (old) and `spectrum_ase/` (new) contain the following Python scripts and files, which may be used to produce a computational NMR spectrum based on theoretical shielding data using the gs model as described in the main text: (a) `classify_carbon.py` (b) `gs_model.py` (c) Input and output files as an example of the usage of the scripts.