From c25afddb1eee9cb2cffc373d363294bc227e7967 Mon Sep 17 00:00:00 2001 From: BOULANGEOT Nathan <nathan.boulangeot@univ-lorraine.fr> Date: Mon, 29 Jul 2024 09:40:54 +0000 Subject: [PATCH] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 9af2062..7a07631 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ The codes uses SOAP descriptors through the Dscribe Library, Machine Learning tools with scikit-learn library and the Atomic Simulation Environment (ASE) Library. Here is the list of libraries you need to install to execute the code: -- python = 3.10 +- python==3.10 - ase==3.22.1 - scikit-learn==1.4.1 - dscribe==2.1.0 @@ -26,7 +26,7 @@ running file "run.py" will train a model using an ase ".traj" object as a traini train set file, POSCAR file, n value as well as parameters for the SOAP and Gaussian Process Regression can be modify in the "run.py" file. -The code to obtain AEM image like "Ag111_AEM.pdf" is also given and uses matplotlib package. Run in same repository as "results.txt" obtain previously to obtain AEM pdf map. +The code to create AEM image like "Ag111_AEM.pdf" is also given and uses matplotlib package. Run in same repository as "results.txt" obtained previously to create AEM pdf map. ## Data bases -- GitLab