From db8853905b8413850464fa4f3cd36748d71d6e3c Mon Sep 17 00:00:00 2001 From: Kristaps Ermanis Date: Thu, 21 May 2020 17:23:50 +0100 Subject: [PATCH] Update README to reflect settings example file name change --- README | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/README b/README index 37a2a2e..7e246e4 100755 --- a/README +++ b/README @@ -52,9 +52,10 @@ Gaussian for DFT and it runs Gaussian on ziggy by default. NWChem and TINKER is This setup has several requirements. 1) One should have MacroModel or TINKER and NWChem or Gaussian. -The DP4-AI folder contains settings.cfg, where the locations for the installed software packages +The DP4-AI folder can contain settings.cfg, where the locations for the installed software packages can be given, so that DP4-AI can launch them and use in the workflow. Examples on how to do -this are provided in the included settings.cfg. +this are provided in the included settings.example - this should be renamed to settings.cfg and +any relevant changes made. 2) In order to run DP4-AI a python 3.6+ environment the following packages are required: numpy scipy Cython matplotlib nmrglue statsmodels lmfit openbabel rdkit pathos