Basis Set Format Converter

Overview

Basis Set Format Converter

Open in Streamlit

Repository for the online tool that allows you to enter a basis set in the form of text input for a variety of Quantum Chemistry softwares, and convert it to another format.

Web App is available here

Source code for the streamlit app is here.

The web app is powered by Basis Set Exchange Repository. In particular, this repo contains a specific branch of the Basis Set Exchange repository created by Susi Lehtola, which is available here.

Since, these repos are available under the BSD 3-Clause license, I have included them in this repository as is, however, I remind you about it nonetheless.

The only code written by me in this repo is in these two files: 1, 2.

You might also like...
This repository contains a set of benchmarks of different implementations of Parquet (storage format) <-> Arrow (in-memory format).
This repository contains a set of benchmarks of different implementations of Parquet (storage format) - Arrow (in-memory format).

Parquet benchmarks This repository contains a set of benchmarks of different implementations of Parquet (storage format) - Arrow (in-memory format).

Automatically download the cwru data set, and then divide it into training data set and test data set

Automatically download the cwru data set, and then divide it into training data set and test data set.自动下载cwru数据集,然后分训练数据集和测试数据集

Voxel Set Transformer: A Set-to-Set Approach to 3D Object Detection from Point Clouds (CVPR 2022)
Voxel Set Transformer: A Set-to-Set Approach to 3D Object Detection from Point Clouds (CVPR 2022)

Voxel Set Transformer: A Set-to-Set Approach to 3D Object Detection from Point Clouds (CVPR2022)[paper] Authors: Chenhang He, Ruihuang Li, Shuai Li, L

Universal Office Converter - Convert between any document format supported by LibreOffice/OpenOffice.

Automated conversion and styling using LibreOffice Universal Office Converter (unoconv) is a command line tool to convert any document format that Lib

glTF to 3d Tiles Converter. Convert glTF model to Glb, b3dm or 3d tiles format.

gltf-to-3d-tiles glTF to 3d Tiles Converter. Convert glTF model to Glb, b3dm or 3d tiles format. Usage λ python main.py --help Usage: main.py [OPTION

Code release for NeX: Real-time View Synthesis with Neural Basis Expansion
Code release for NeX: Real-time View Synthesis with Neural Basis Expansion

NeX: Real-time View Synthesis with Neural Basis Expansion Project Page | Video | Paper | COLAB | Shiny Dataset We present NeX, a new approach to novel

Code release for NeX: Real-time View Synthesis with Neural Basis Expansion
Code release for NeX: Real-time View Synthesis with Neural Basis Expansion

NeX: Real-time View Synthesis with Neural Basis Expansion Project Page | Video | Paper | COLAB | Shiny Dataset We present NeX, a new approach to novel

Code for Mesh Convolution Using a Learned Kernel Basis

Mesh Convolution This repository contains the implementation (in PyTorch) of the paper FULLY CONVOLUTIONAL MESH AUTOENCODER USING EFFICIENT SPATIALLY

Structural basis for solubility in protein expression systems

Structural basis for solubility in protein expression systems Large-scale protein production for biotechnology and biopharmaceutical applications rely

 NBEATSx: Neural basis expansion analysis with exogenous variables
NBEATSx: Neural basis expansion analysis with exogenous variables

NBEATSx: Neural basis expansion analysis with exogenous variables We extend the NBEATS model to incorporate exogenous factors. The resulting method, c

An advanced real time threat intelligence framework to identify threats and malicious web traffic on the basis of IP reputation and historical data.
An advanced real time threat intelligence framework to identify threats and malicious web traffic on the basis of IP reputation and historical data.

ARTIF is a new advanced real time threat intelligence framework built that adds another abstraction layer on the top of MISP to identify threats and malicious web traffic on the basis of IP reputation and historical data. It also performs automatic enrichment and threat scoring by collecting, processing and correlating observables based on different factors.

Code release for NeX: Real-time View Synthesis with Neural Basis Expansion
Code release for NeX: Real-time View Synthesis with Neural Basis Expansion

NeX: Real-time View Synthesis with Neural Basis Expansion Project Page | Video | Paper | COLAB | Shiny Dataset We present NeX, a new approach to novel

MaD GUI is a basis for graphical annotation and computational analysis of time series data.
MaD GUI is a basis for graphical annotation and computational analysis of time series data.

MaD GUI Machine Learning and Data Analytics Graphical User Interface MaD GUI is a basis for graphical annotation and computational analysis of time se

Used to record WKU's utility bills on a regular basis.
Used to record WKU's utility bills on a regular basis.

WKU水电费小助手 一个用于定期记录WKU水电费的脚本 Looking for English Readme? 背景 由于WKU校园内的水电账单系统时常存在扣费延迟的现象,而补扣的费用缺乏令人信服的证明。不少学生为费用摸不着头脑,但也没有申诉的依据。为了更好地掌握水电费使用情况,留下一手证据,我开源

Json2Xml tool will help you convert from json COCO format to VOC xml format in Object Detection Problem.

JSON 2 XML All codes assume running from root directory. Please update the sys path at the beginning of the codes before running. Over View Json2Xml t

Png2Jpg tool will help you convert from png image format to jpg images format.

PNG 2 JPG All codes assume running from root directory. Please update the sys path at the beginning of the codes before running. Over View Png2Jpg too

Txt2Xml tool will help you convert from txt COCO format to VOC xml format in Object Detection Problem.

TXT 2 XML All codes assume running from root directory. Please update the sys path at the beginning of the codes before running. Over View Txt2Xml too

An universal file format tool kit. At present will handle the ico format problem.
An universal file format tool kit. At present will handle the ico format problem.

An universal file format tool kit. At present will handle the ico format problem.

Pti-file-format - Reverse engineering the Polyend Tracker instrument file format

pti-file-format Reverse engineering the Polyend Tracker instrument file format.

Comments
  • CVE-2007-4559 Patch

    CVE-2007-4559 Patch

    Patching CVE-2007-4559

    Hi, we are security researchers from the Advanced Research Center at Trellix. We have began a campaign to patch a widespread bug named CVE-2007-4559. CVE-2007-4559 is a 15 year old bug in the Python tarfile package. By using extract() or extractall() on a tarfile object without sanitizing input, a maliciously crafted .tar file could perform a directory path traversal attack. We found at least one unsantized extractall() in your codebase and are providing a patch for you via pull request. The patch essentially checks to see if all tarfile members will be extracted safely and throws an exception otherwise. We encourage you to use this patch or your own solution to secure against CVE-2007-4559. Further technical information about the vulnerability can be found in this blog.

    If you have further questions you may contact us through this projects lead researcher Kasimir Schulz.

    opened by TrellixVulnTeam 0
Owner
Manas Sharma
Physicist
Manas Sharma
Finds, downloads, parses, and standardizes public bikeshare data into a standard pandas dataframe format

Finds, downloads, parses, and standardizes public bikeshare data into a standard pandas dataframe format.

Brady Law 2 Dec 1, 2021
A set of functions and analysis classes for solvation structure analysis

SolvationAnalysis The macroscopic behavior of a liquid is determined by its microscopic structure. For ionic systems, like batteries and many enzymes,

MDAnalysis 19 Nov 24, 2022
Evaluation of a Monocular Eye Tracking Set-Up

Evaluation of a Monocular Eye Tracking Set-Up As part of my master thesis, I implemented a new state-of-the-art model that is based on the work of Che

Pascal 19 Dec 17, 2022
WaveFake: A Data Set to Facilitate Audio DeepFake Detection

WaveFake: A Data Set to Facilitate Audio DeepFake Detection This is the code repository for our NeurIPS 2021 (Track on Datasets and Benchmarks) paper

Chair for Sys­tems Se­cu­ri­ty 27 Dec 22, 2022
CINECA molecular dynamics tutorial set

High Performance Molecular Dynamics Logging into CINECA's computer systems To logon to the M100 system use the following command from an SSH client ss

J. W. Dell 0 Mar 13, 2022
A set of procedures that can realize covid19 virus detection based on blood.

A set of procedures that can realize covid19 virus detection based on blood.

Nuyoah-xlh 3 Mar 7, 2022
A project consists in a set of assignements corresponding to a BI process: data integration, construction of an OLAP cube, qurying of a OPLAP cube and reporting.

TennisBusinessIntelligenceProject - A project consists in a set of assignements corresponding to a BI process: data integration, construction of an OLAP cube, qurying of a OPLAP cube and reporting.

carlo paladino 1 Jan 2, 2022
MeSH2Matrix - A set of Python codes for the generation of biomedical ontologies from the MeSH keywords of the PubMed scholarly publications

A set of Python codes for the generation of biomedical ontologies from the MeSH keywords of the PubMed scholarly publications

SisonkeBiotik 6 Nov 30, 2022
A set of tools to analyse the output from TraDIS analyses

QuaTradis (Quadram TraDis) A set of tools to analyse the output from TraDIS analyses Contents Introduction Installation Required dependencies Bioconda

Quadram Institute Bioscience 2 Feb 16, 2022
An ETL Pipeline of a large data set from a fictitious music streaming service named Sparkify.

An ETL Pipeline of a large data set from a fictitious music streaming service named Sparkify. The ETL process flows from AWS's S3 into staging tables in AWS Redshift.

null 1 Feb 11, 2022