From a4f8a3d4721eabf5207c0e16f0d8a5e0877cdada Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Fri, 29 Nov 2024 21:05:12 +0100 Subject: [PATCH] Update README --- README.md | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index e1e5bcd..3ec4bb6 100644 --- a/README.md +++ b/README.md @@ -16,22 +16,20 @@ it will be automatically download as needed. For example, the following code automatically downloads the pseudopotential file for silicon of the [stringent pseudodojo](http://www.pseudo-dojo.org/) family for LDA pseudopotentials -(referred to by the identifier `pd_nc_sr_lda_stringent_0.4.1_upf`) +(referred to by the identifier `dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf`) and places the full path to the downloaded pseudopotential file into the `filename` variable: ```julia using PseudoPotentialData -identifier = "pd_nc_sr_lda_stringent_0.4.1_upf" +identifier = "dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf" family = PseudoFamily(identifier) -filename = pseudofile(family, :Si) +filename = family[:Si] ``` For a list of available identifiers see ```julia PseudoPotentialData.family_identifiers() ``` -More details on the meaning of these keys is given -in the README of the -[PseudoLibrary](https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md) -repository. +Details on the naming convention of these keys and their respective +meaning provides the [PseudoPotentialData documenation](https://juliamolsim.github.io/PseudoPotentialData.jl/).