Abics

Latest version: v2.1.0

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0.1

- Main script `abics`
- new feature
- Structure optimization
- Reload the structure and temperature of the last step of the last simulation, and restart Monte Carlo sampling (reload)
- Sequentially invoke the solver using multiple `baseinput` files while inheriting the structure(multistep)
- Library
- [OpenMX](http://www.openmx-square.org) is now supported
- For QE, how to split CPU cores is now specified (so-called parallel levels)
- A bug that on reload the first structure of the second simulation was the same as the last structure of the first simulation is fixed
- Docstrings (API reference) are added
- Unittests are added
- Utility tools
- `st2abics` is added
- A tool for converting a structure file such as POSCAR and CIF file to the structure data for abICS
- `abicsRXsepT` is added
- A tool for generating the result for each temperature from the result of each replica

0.1.0

About / 概要
abICS is a software framework for performing configurational sampling in disordered systems, with a specific emphasis on multi-component solid state systems such as metal and oxide alloys. It couples parallel sampling methods with external codes that perform structural relaxation and energy calculations. We provide interfaces for Quantum Espresso, VASP, and aenet, with planned support for OpenMX in the near future.

abICSは、不規則系で配置サンプリングを実行するためのソフトウェアフレームワークであり、金属や酸化物合金などの多成分固体システムに特に重点を置いています。 現在は, Quantum Espresso, VASPおよびaenetを使用することができ、ver.1.0からはOpenMXもサポートする予定です。

Manual / マニュアル
[English HTML manual](https://issp-center-dev.github.io/abICS/docs/v0.1.0/en/html/index.html)

[日本語版 HTML マニュアル](https://issp-center-dev.github.io/abICS/docs/v0.1.0/ja/html/index.html)


License / ライセンス
This package is distributed under GNU General Public License version 3 (GPL v3) or later.

本ソフトウェアのプログラムパッケージおよびソースコード一式はGNU General Public License version 3(GPL v3)に準じて配布されています。

Copyright / コピーライト
© 2019- The University of Tokyo. All rights reserved.

This software was developed with the support of “Project for advancement of software usability in materials science” of The Institute for Solid State Physics, The University of Tokyo.

本ソフトウェアは2019年度 東京大学物性研究所 ソフトウェア高度化プロジェクトの支援を受け開発されており、その著作権は東京大学が所持しています。

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