From ca3b460a41a3ac2e2f4bca3cc03c6aed8bd1cc07 Mon Sep 17 00:00:00 2001 From: Hongyi Zhao Date: Fri, 13 Sep 2024 21:52:30 +0800 Subject: [PATCH] Fix the path of lobsterenv.py. --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index b421e42c..3b2f07f8 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -34,7 +34,7 @@ bibliography: paper.bib --- # Summary The LOBSTER [@deringer2011crystal;@maintz2013analytic;@maintz2016lobster;@nelson2020lobster] software aids in extracting quantum-chemical bonding information from materials by projecting the -plane-wave based wave functions from density functional theory (DFT) onto an atomic orbital basis. [LobsterEnv](https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/lobster/lobsterenv.py), +plane-wave based wave functions from density functional theory (DFT) onto an atomic orbital basis. [LobsterEnv](https://github.com/materialsproject/pymatgen/blob/master/src/pymatgen/io/lobster/lobsterenv.py), a module implemented in pymatgen [@ong2013python] by some of the authors of this package, facilitates the use of quantum-chemical bonding information obtained from LOBSTER calculations to identify neighbors and coordination environments. _LobsterPy_ is a Python package that offers a set of convenient tools to further analyze and summarize the LobsterEnv outputs in the form of JSONs that are easy to interpret and process. These tools enable the