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5 changes: 3 additions & 2 deletions README.md
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(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: <https://doi.org/10.1021/acs.jctc.3c01414>. 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: <https://doi.org/10.1021/acs.jctc.3c01414>. 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.
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