# TOAST: Template Oriented Atomic Simulation Toolkit

https://mdr.nims.go.jp/datasets/168ba0db-5396-4389-89f7-c976ffa101af

## File

- [toast-0.6.1.200126.tar.gz](https://mdr.nims.go.jp/filesets/2bf43d88-c38e-4c08-9aea-876c2052966b/download) ([Detail](https://mdr.nims.go.jp/filesets/2bf43d88-c38e-4c08-9aea-876c2052966b.md))
- [toast-0.6.0-manual-0.8-en.pdf](https://mdr.nims.go.jp/filesets/c1472932-9115-4916-bdfa-7d065c3ac856/download) ([Detail](https://mdr.nims.go.jp/filesets/c1472932-9115-4916-bdfa-7d065c3ac856.md))
- [toast-0.6.0-manual-0.8.pdf](https://mdr.nims.go.jp/filesets/93fbdd03-5cfe-4fb5-9e5f-8c1ae2d6663d/download) ([Detail](https://mdr.nims.go.jp/filesets/93fbdd03-5cfe-4fb5-9e5f-8c1ae2d6663d.md))

## Id

168ba0db-5396-4389-89f7-c976ffa101af

## Local identifier

identifier: mdr-schema-yaml/2z10wr08b

## Visibility

open_to_public

## State

published

## Created at

2021-08-19T06:10:54.486857Z

## Updated at

2022-10-02T16:26:50.070172Z

## Published at

2021-08-19T13:30:06.265727Z

## Doi

https://doi.org/10.34968/nims.1431

## First published url

https://www.nims.go.jp/MII-I/en/MI2I-DPF.html

## Date published

2020-11-20

## Recorded date published

20/11/2020

## Resource type

dataset

## Manuscript type

na

## Collection



## Title

- title: 'TOAST: Template Oriented Atomic Simulation Toolkit'
  title_type: original
  lang: en

## Description

- description: "Template Oriented Atomic Simulation Toolkit (TOAST) is a python-based
    automated framework for high-throughput electronic structure calculations. TOAST
    supports three first-principles (FP) electronic structure calculations packages.
    The unified setup of computational environment, job manager, calculation parameters
    and workflows are predefined in several template files. TOAST implements a customized
    Python library for the conversion of CIF file to input files of FP calculations,
    the generation of job script, the job launching and the data parsing and post-processing.
    \r\n\r\nTemplate Oriented Atomic Simulation Toolkit (TOAST) は、ハイスループットの電子構造計算のためのPythonベースの自動フレームワークです。TOASTは、3つの第1原理(FP)電子構造計算パッケージをサポートしています。
    計算環境、ジョブマネージャ、計算パラメータ、およびワークフローの統一された設定は、いくつかのテンプレートファイルで事前定義されています。 TOASTは、CIFファイルをFP計算の入力ファイル、ジョブスクリプトの生成、ジョブの起動、データの解析と後処理に変換するためのカスタマイズされたPythonライブラリを実装しています。"
  description_type: abstract
  lang: en

## Creator

- name: XU, Yibin
  role: author
  orcid: https://orcid.org/0000-0001-8600-8748
- name: ARAI, Masao
  role: author
  orcid: https://orcid.org/0000-0003-0088-5649

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## Keyword

- subject: CompES-X
  schema: not_defined
- subject: toolkit
  schema: not_defined
- subject: First-principles calculation
  schema: not_defined
- subject: atomic simulation
  schema: not_defined

## Rights

- description: MIT License
  identifier: http://opensource.org/licenses/MIT

## Other identifier(s)



## Data origin

- data_origin_type: simulation

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## Measurement method



## Specimen



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## Fileset

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  filename: toast-0.6.1.200126.tar.gz
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- id: c1472932-9115-4916-bdfa-7d065c3ac856
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- id: 93fbdd03-5cfe-4fb5-9e5f-8c1ae2d6663d
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## Thumbnail

fileset_id: c1472932-9115-4916-bdfa-7d065c3ac856
filename: toast-0.6.0-manual-0.8-en.pdf