From 4b01c8403adc966bb1779cd986d65f1dbd63b9d2 Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <naik@fhi-berlin.mpg.de> Date: Tue, 28 Sep 2021 20:32:53 +0200 Subject: [PATCH] update readme --- README.md | 2 +- atomicfeaturespackage/README.md | 20 +++++++++++++++++--- 2 files changed, 18 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 0686102..e4a7807 100644 --- a/README.md +++ b/README.md @@ -102,7 +102,7 @@ One can acess individually different properties using element symbol as followin ``` webele.C.atomic_radius - lda.C.melting_point + webele.C.melting_point ``` To get a list of properties accessible one can just press Tab after typing in `webele.C.` diff --git a/atomicfeaturespackage/README.md b/atomicfeaturespackage/README.md index 10f5a70..e4a7807 100644 --- a/atomicfeaturespackage/README.md +++ b/atomicfeaturespackage/README.md @@ -1,6 +1,6 @@ -# Description +# atomic-features-package -Unified package that contains atomic-features from various sources like PYMATGEN,MAGPIE,LDA2015 amd FHI_dft can be imported into Jupyter-notebook for performing various machine learning studies +Unified package that contains atomic-features from various sources like PYMATGEN,MAGPIE,LDA2015,WEBELEMENTS and FHI_dft can be imported into Jupyter-notebook for performing various machine learning studies **-------------------------------------------------------------------------------------------------------------------------------------------------------** # Getting Started @@ -14,7 +14,7 @@ To install this package download it as tar.gz archive. Then use the following co ```from atomicfeaturespackage.atomicproperties import periodictable``` -This module is a visualization tool that allows us to visualize atomic properites of all elements accross periodic table as a heatmap. Currently, this tool is able to visualize atomic properties acessible from atomic_properties_dft and atomic_properties_lda2015 module. +This module is a visualization tool that allows us to visualize atomic properites of all elements accross periodic table as a heatmap. Currently, this tool is able to visualize atomic properties acessible from atomic_properties_dft,atomic_properties_magpie,atomic_properties_pymat and atomic_properties_lda2015 module. Below is an example line of code you need to run to visualize data calculated via the HSE06 functional and spinless settings. @@ -93,3 +93,17 @@ To get a list of properties accessible one can just press Tab after typing in `l Use symbol method from atomic_properties_lda2015 module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above. **-------------------------------------------------------------------------------------------------------------------------------------------------------** + +```from atomicfeaturespackage.atomicproperties import atomic_properties_webele as webele``` + +This module contains several atomic features accessible from Webelements website + +One can acess individually different properties using element symbol as following + +``` + webele.C.atomic_radius + webele.C.melting_point +``` +To get a list of properties accessible one can just press Tab after typing in `webele.C.` + +Use symbol method from atomic_properties_webele module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above. -- GitLab