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Commit 4927544c authored by Aakash Ashok Naik's avatar Aakash Ashok Naik :eyes:
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v 1.0.0 include webelements as source

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atomicfeaturespackage/untitled folder/CONTRIBUTING.md deleted 100644 → 0
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# CONTRIBUTING
Aakash Ashok Naik
For questions queries and suggestions
Contact : naik@fhi-berlin.mpg.de
atomicfeaturespackage/untitled folder/Makefile deleted 100644 → 0
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# Minimal makefile for Sphinx documentation
#
# You can set these variables from the command line, and also
# from the environment for the first two.
SPHINXOPTS ?=
SPHINXBUILD ?= sphinx-build
SOURCEDIR = .
BUILDDIR = _build
# Put it first so that "make" without argument is like "make help".
help:
@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
.PHONY: help Makefile
# Catch-all target: route all unknown targets to Sphinx using the new
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
%: Makefile
@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
atomicfeaturespackage/untitled folder/README.md deleted 100644 → 0
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# Description
Unified package that contains atomic-features from various sources like PYMATGEN,MAGPIE,LDA2015,WEBELEMENTS amd FHI_dft can be imported into Jupyter-notebook for performing various machine learning studies
**-------------------------------------------------------------------------------------------------------------------------------------------------------**
# Getting Started
To install this package download it as tar.gz archive. Then use the following command
```pip install ./<name-of-tar-package>.tar.gz```
**-------------------------------------------------------------------------------------------------------------------------------------------------------**
# Importing this package modules in Jupyter notebook
```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.
Below is an example line of code you need to run to visualize data calculated via the HSE06 functional and spinless settings.
```periodictable.heatmap(Spin = 'False', method = 'hse06')```
In method arg in heatmap function one can specify what functional one wants visualize atomic properties for.
Currently data evaluated are available from following functionals 'HSE06', 'REVPBE', 'PW-LDA', 'PBE' , 'PBESOL', 'PBE0', 'LDA2015' .<br/>
Spin Setting can be set to 'TRUE' or 'FALSE'.
After running the above line of code one gets a plot of complete periodic table of elements. From the dropdown menu, one can select which property one is interested to check and the table is updated automatically to show the corresponding heatmap.
**-------------------------------------------------------------------------------------------------------------------------------------------------------**
```from atomicfeaturespackage.atomicproperties import atomic_properties_dft as dft```
This module contains several atomic features accessible from FHI-AIMS dft calculations
To access atomic properties calculated from different DFT functionals and spin setting one first need to instantiate Specific functional and spin setting one is interested to access using the method function of this module. This can be done as follows :
```dft.method(method = 'pbe', Spin = 'False')```
Currently data evaluated are available from following functionals 'HSE06', 'REVPBE', 'PW-LDA', 'PBE' , 'PBESOL', 'PBE0'.
Spin Setting can be set to 'TRUE' or 'FALSE'.
One can now acess individually different properties using element symbol as following
```
dft.C.atomic_ea
dft.C.atomic_r_p
dft.C.atomic_ip_by_half_charged_homo
```
To get a list of properties accessible one can just press Tab after typing in `dft.C.`
Use symbol method from atomic_properties_dft module to acess property of interest of elements at once say for example we have a python list ls = ['Sc','Ti', 'V', 'Cr'] and we wish to get atomic number of these elements we can do the following
```
atomic_number = []
for i in ls:
atomic_number.append(dft.symbol(i).atomic_number)
```
**-------------------------------------------------------------------------------------------------------------------------------------------------------**
```from atomicfeaturespackage.atomicproperties import atomic_properties_pymat as pymat```
This module contains several atomic features accessible from pymatgen
One can now acess individually different properties using element symbol as following
```
pymat.C.atomic_ea
pymat.C.atomic_r_p
pymat.C.atomic_ip_by_half_charged_homo
```
To get a list of properties accessible one can just press Tab after typing in `pymat.C.`
Use symbol method from atomic_properties_pymat 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_lda2015 as lda```
This module contains several atomic features accessible from lda2015 paper
One can acess individually different properties using element symbol as following
```
lda.C.atomic_ea
lda.C.atomic_r_p
```
To get a list of properties accessible one can just press Tab after typing in `lda.C.`
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 source
One can acess individually different properties using element symbol as following
```
webele.C.atomic_radius_calculated
webele.C.critical_temperature
```
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.
atomicfeaturespackage/untitled folder/conf.py deleted 100644 → 0
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# Configuration file for the Sphinx documentation builder.
#
# This file only contains a selection of the most common options. For a full
# list see the documentation:
# https://www.sphinx-doc.org/en/master/usage/configuration.html
# -- Path setup --------------------------------------------------------------
# If extensions (or modules to document with autodoc) are in another directory,
# add these directories to sys.path here. If the directory is relative to the
# documentation root, use os.path.abspath to make it absolute, like shown here.
#
import os
import sys
sys.path.insert(0, os.path.abspath('..'))
# -- Project information -----------------------------------------------------
project = 'atomic-features-package'
copyright = '2021, Aakash Naik'
author = 'Aakash Naik'
# -- General configuration ---------------------------------------------------
# Add any Sphinx extension module names here, as strings. They can be
# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
# ones.
extensions = ['sphinx.ext.autodoc','recommonmark']
# Add any paths that contain templates here, relative to this directory.
templates_path = ['_templates']
# List of patterns, relative to source directory, that match files and
# directories to ignore when looking for source files.
# This pattern also affects html_static_path and html_extra_path.
exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store']
# -- Options for HTML output -------------------------------------------------
# The theme to use for HTML and HTML Help pages. See the documentation for
# a list of builtin themes.
#
html_theme = 'bizstyle'#haiku'#'sphinx_rtd_theme'
# Add any paths that contain custom static files (such as style sheets) here,
# relative to this directory. They are copied after the builtin static files,
# so a file named "default.css" will overwrite the builtin "default.css".
html_static_path = ['_static']
latex_elements = {
'extraclassoptions': 'openany,oneside'
}
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