A script depending on VASP output for calculating Fermi-Softness.

Last update: Nov 08, 2022

Overview

Fermi softness calculation for Vienna Ab initio Simulation Package (VASP)

Update

1.1.0: Big update:
1. Rewrote the code.
2. Use Bader atomic division instead of W-S division.
3. No longer supported W-S division.
4. Changed the output format of FSCAR.
5. Support Fermi-Softness calculation of insulators and semiconductors. (experiment)
1.0.1: Bug fixed. Change intergral to sum with weight.

Introduction

In 2016, Huang and Zhuang proposed the theory and applications of a concept dubbed "Fermi softness", which distinguishes itself by enabling prediction of surface reactivity with spatial as well as atomic resolution. Herein, we provide a script depending on Vienna Ab initio Simulation Package (VASP) output for calculating Fermi softness.

Dependency

Anaconda3: Installation
ASE: Installation
vaspkit: Installation
Bader: Installation

Download script

Click to get script

Download tutorials

Click to get tutorials

Reference

B. Huang, L. Xiao, J. Lu, L. Zhuang, Angew. Chem. Int. Ed. 2016, 55, 6239–6243

What is Fermi-Softness

particle tracking model, works with the ROMS output file(qck.nc, his.nc)

particle-tracking-model-for-ROMS particle tracking model, works with the ROMS output file(qck.nc, his.nc) description this is a 2-dimensional particle

1 Jan 11, 2022

SAS output to EXCEL converter for Cornell/MIT Language and acquisition lab

CORNELLSASLAB SAS output to EXCEL converter for Cornell/MIT Language and acquisition lab Instructions: This python code can be used to convert SAS out

2 Jan 26, 2022

UMT is a unified and flexible framework which can handle different input modality combinations, and output video moment retrieval and/or highlight detection results.

Unified Multi-modal Transformers This repository maintains the official implementation of the paper UMT: Unified Multi-modal Transformers for Joint Vi

Applied Research Center (ARC), Tencent PCG

84 Jan 4, 2023

Script utilizando OpenCV e modelo Machine Learning para detectar o uso de máscaras.

Reconhecendo máscaras Este repositório contém um script em Python3 que reconhece se um rosto está ou não portando uma máscara! O código utiliza da bib

168 Oct 20, 2022

Python script for Linear, Non-Linear Convection, Burger’s & Poisson Equation in 1D & 2D, 1D Diffusion Equation using Standard Wall Function, 2D Heat Conduction Convection equation with Dirichlet & Neumann BC, full Navier-Stokes Equation coupled with Poisson equation for Cavity and Channel flow in 2D using Finite Difference Method & Finite Volume Method.

Navier-Stokes-numerical-solution-using-Python- Python script for Linear, Non-Linear Convection, Burger’s & Poisson Equation in 1D & 2D, 1D D

89 Jan 4, 2023

A python script to lookup Passport Index Dataset

visa-cli A python script to lookup Passport Index Dataset Installation pip install visa-cli Usage usage: visa-cli [-h] [-d DESTINATION_COUNTRY] [-f]

16 Oct 18, 2022

MERLOT: Multimodal Neural Script Knowledge Models

merlot MERLOT: Multimodal Neural Script Knowledge Models MERLOT is a model for learning what we are calling "neural script knowledge" -- representatio

190 Dec 22, 2022

A python script to convert images to animated sus among us crewmate twerk jifs as seen on r/196

img_sussifier A python script to convert images to animated sus among us crewmate twerk jifs as seen on r/196 Examples How to use install python pip i

41 Sep 30, 2022

Script that attempts to force M1 macs into RGB mode when used with monitors that are defaulting to YPbPr.

fix_m1_rgb Script that attempts to force M1 macs into RGB mode when used with monitors that are defaulting to YPbPr. No warranty provided for using th

116 Jan 1, 2023

Releases(1.2.0)

1.2.0(Feb 17, 2022)
Update

1.2.0: Big update:

Can be installed by pip.

New input file.

Support QE and CP2K. (experiment)

Introduction

In 2016, Huang and Zhuang proposed the theory and applications of a concept dubbed "Fermi softness", which distinguishes itself by enabling prediction of surface reactivity with spatial as well as atomic resolution. Herein, we provide a script for calculating Fermi softness.

Dependency

Anaconda3 (Python >= 3.8.5): Installation

ASE: Installation

vaspkit (for VASP Users): Installation

Bader: Installation

Installation

You can install FermiSoftness by pip:

pip install FermiSoftness

or use git to download source code:

git clone https://github.com/Linqiaosong/Fermi-Softness-for-VASP.git cd Fermi-Softness-for-VASP pip install -e .

Download tutorials

Tutorial for VASP

Tutorial for QE

Tutorial for CP2K
Source code(tar.gz)
Source code(zip)
FermiSoftness-1.2.0.tar.gz(8.41 KB)
tutorial-cp2k.pdf(635.93 KB)
tutorial-qe.pdf(635.13 KB)
tutorial-vasp.pdf(625.37 KB)
1.1.3(Feb 13, 2022)
Update

1.1.3: Bug fixed. Fixed the bug of ISPIN error.

Source code(tar.gz)
Source code(zip)
runfs.py(14.71 KB)
1.1.2(Oct 13, 2021)
Update

1.1.2: Bug fixed. Fixed the bug of intermidiate files path.

Source code(tar.gz)
Source code(zip)
runfs.py(14.57 KB)
1.1.1(Oct 6, 2021)
Update

1.1.1: Bug fixed. Fixed the bug of ISPIN error.

Source code(tar.gz)
Source code(zip)
runfs.py(14.50 KB)
1.1.0(Aug 31, 2021)
Update

1.1.0: Big update:

Rewrote the code.

Use Bader atomic division instead of W-S division.

No longer supported W-S division.

Changed the output format of FSCAR.

Support Fermi-Softness calculation of insulators and semiconductors. (experiment)

Introduction

A script depending on VASP output for calculating Fermi-Softness, written by a senior undergraduate.

Dependency

Anaconda3: Installation

ASE: Installation

vaspkit: Installation

Bader: Installation

Reference

B. Huang, L. Xiao, J. Lu, L. Zhuang, Angew. Chem. Int. Ed. 2016, 55, 6239–6243

Source code(tar.gz)
Source code(zip)
How-to-calculate-Fermi-Softness.pdf(646.48 KB)
runfs.py(14.50 KB)
1.0.1(Aug 30, 2021)
Update:

1.0.1: Bug fixed. Change intergral to sum with weight.

Introduction: A script dealing with VASP result for calculating fermi-softness

Dependency: Anaconda3, vaspkit and ASE is necessary!

For following option:

intermediate_file_options=True

Calculation with ISPIN=2 wavefunctions will become faster.

Calculation again will become faster.

But need more disk space.

Source code(tar.gz)
Source code(zip)
runfs.py(32.46 KB)

Owner

qslin

A casual programmer, who aims to have fun.

GitHub Repository

Revisiting Contrastive Methods for Unsupervised Learning of Visual Representations. [2021]

Revisiting Contrastive Methods for Unsupervised Learning of Visual Representations This repo contains the Pytorch implementation of our paper: Revisit

80 Nov 20, 2022

Detectron2 for Document Layout Analysis

Detectron2 trained on PubLayNet dataset This repo contains the training configurations, code and trained models trained on PubLayNet dataset using Det

163 Nov 21, 2022

Estimating and Exploiting the Aleatoric Uncertainty in Surface Normal Estimation

95 Jan 04, 2023

RID-Noise: Towards Robust Inverse Design under Noisy Environments

This is code of RID-Noise. Reproduce RID-Noise Results Toy tasks Please refer to the notebook ridnoise.ipynb to view experiments on three toy tasks. B

2 Nov 23, 2022

POT : Python Optimal Transport

POT: Python Optimal Transport This open source Python library provide several solvers for optimization problems related to Optimal Transport for signa

1.7k Dec 31, 2022

PSML: A Multi-scale Time-series Dataset for Machine Learning in Decarbonized Energy Grids

PSML: A Multi-scale Time-series Dataset for Machine Learning in Decarbonized Energy Grids The electric grid is a key enabling infrastructure for the a

19 Jan 07, 2023

Using a Seq2Seq RNN architecture via TensorFlow to predict future Bitcoin prices

Recurrent Bitcoin Network A Data Science Thesis Project About This repository contains the source code for implementing Bitcoin price prediciton using

6 Sep 08, 2022

Using Self-Supervised Pretext Tasks for Active Learning - Official Pytorch Implementation

Using Self-Supervised Pretext Tasks for Active Learning - Official Pytorch Implementation Experiment Setting: CIFAR10 (downloaded and saved in ./DATA

38 Dec 27, 2022

Everything about being a TA for ITP/AP course!

تی‌ای بودن! تی‌ای یا دستیار استاد از نقش‌های رایج بین دانشجویان مهندسی است، این ریپوزیتوری قرار است نکات مهم درمورد تی‌ای بودن و تی ای شدن را به ما نش

[email protected]"> 14 Sep 10, 2022

RDA: Robust Domain Adaptation via Fourier Adversarial Attacking

RDA: Robust Domain Adaptation via Fourier Adversarial Attacking Updates 08/2021: check out our domain adaptation for video segmentation paper Domain A

17 Nov 30, 2022

Docker containers of baseline agents for the Crafter environment

Crafter Baselines This repository contains Docker containers for running various baselines on the Crafter environment. Reward Agents DreamerV2 based o

17 Sep 25, 2022

This code provides a PyTorch implementation for OTTER (Optimal Transport distillation for Efficient zero-shot Recognition), as described in the paper.

Data Efficient Language-Supervised Zero-Shot Recognition with Optimal Transport Distillation This repository contains PyTorch evaluation code, trainin

45 Dec 20, 2022

A script depending on VASP output for calculating Fermi-Softness.

Related tags

Overview

Fermi softness calculation for Vienna Ab initio Simulation Package (VASP)

Update

Introduction

Dependency

Download script

Download tutorials

Reference

What is Fermi-Softness

You might also like...

particle tracking model, works with the ROMS output file(qck.nc, his.nc)

SAS output to EXCEL converter for Cornell/MIT Language and acquisition lab

UMT is a unified and flexible framework which can handle different input modality combinations, and output video moment retrieval and/or highlight detection results.

Script utilizando OpenCV e modelo Machine Learning para detectar o uso de máscaras.

A python script to lookup Passport Index Dataset

MERLOT: Multimodal Neural Script Knowledge Models

A python script to convert images to animated sus among us crewmate twerk jifs as seen on r/196

Script that attempts to force M1 macs into RGB mode when used with monitors that are defaulting to YPbPr.

Releases(1.2.0)

1.2.0(Feb 17, 2022)

Update

Introduction

Dependency

Installation

Download tutorials

1.1.3(Feb 13, 2022)

Update

1.1.2(Oct 13, 2021)

Update

1.1.1(Oct 6, 2021)

Update

1.1.0(Aug 31, 2021)

Update

Introduction

Dependency

Reference

1.0.1(Aug 30, 2021)

Owner

qslin

Revisiting Contrastive Methods for Unsupervised Learning of Visual Representations. [2021]

Detectron2 for Document Layout Analysis

Estimating and Exploiting the Aleatoric Uncertainty in Surface Normal Estimation

RID-Noise: Towards Robust Inverse Design under Noisy Environments

POT : Python Optimal Transport

PSML: A Multi-scale Time-series Dataset for Machine Learning in Decarbonized Energy Grids

Using a Seq2Seq RNN architecture via TensorFlow to predict future Bitcoin prices

Using Self-Supervised Pretext Tasks for Active Learning - Official Pytorch Implementation

Everything about being a TA for ITP/AP course!

RDA: Robust Domain Adaptation via Fourier Adversarial Attacking

Docker containers of baseline agents for the Crafter environment

This code provides a PyTorch implementation for OTTER (Optimal Transport distillation for Efficient zero-shot Recognition), as described in the paper.

[ICLR 2021, Spotlight] Large Scale Image Completion via Co-Modulated Generative Adversarial Networks

Panoptic SegFormer: Delving Deeper into Panoptic Segmentation with Transformers

D2Go is a toolkit for efficient deep learning

CL-Gym: Full-Featured PyTorch Library for Continual Learning

PyTorch Implementation of "Light Field Image Super-Resolution with Transformers"

Tilted Empirical Risk Minimization (ICLR '21)

Clean and readable code for Decision Transformer: Reinforcement Learning via Sequence Modeling

Notepy is a full-featured Notepad Python app