Abics

What's Changed

New feature

* Monte Carlo Sampling
* Population Annealing Monte Carlo (49 57)
* Grand canonical sampling (65)
* Users can customize how to calculate observables of configurations by defining Python function (64)
* Expectation values are calculated for each temperature in the RXMC sampler (50)
* Users can define arbitrary module and function for constraining (53)
* The initial configuration can be set (55)
* New input parameter `sampling.kTs` to specify temperature points directly (62)
* New solvers
* aenetPyLammps (56)
* invoke aenet solver as a library via LAMMPS (`pylammps`)
* Potts (46)
* Its primary purpose is to test algorithms such as sampling
* Logging (51 60)

For developers

* The format of the class names is unified (45)
* Old names are still available
* introduce factory for solvers (54)

Bugfixes
* Fix how to use `structure.to` (47 48)
* Fix `config.defect_structure.groups.coords` in `st2abics` (61)
* Fix `ignoresp` in AL (58)

**Full Changelog**: https://github.com/issp-center-dev/abICS/compare/v2.0.1...v2.1.0

<a name ="release_jp">Release note

[ 日本語 / [Eng](release_eng) ]

<a name ="release_jp">Release note

[ 日本語 / [Eng](release_eng) ]

- Created three new scripts: `abics_sampling` for sampling, `abics_mlref` to create training data for machine learning, and `abics_train` to train a neural network configuration energy model using aenet.
- Changed input file format to allow parameters to be set for each script.
- Updated manual and tutorial.

[Forum (GitHub issue)](https://github.com/issp-center-dev/abICS/issues)

<a name ="release_jp">Release note

[ 日本語 / [Eng](release_eng) ]
[abics-v1.0.0.tar.gz](https://github.com/issp-center-dev/abICS/releases/download/v1.0.0/abICS-v1.0.0.tar.gz)にはマニュアルのpdfファイルが入っています。"Source code"ではなくこちらのファイルをダウンロードしてください。

<a name ="release_jp">Release note

[ 日本語 / [Eng](release_eng) ]
[abics-v1.0-beta.tar.gz](https://github.com/issp-center-dev/abICS/releases/download/v1.0-beta/abICS-v1.0-beta.tar.gz)にはマニュアルのpdfファイルが入っています。"Source code"ではなくこちらのファイルをダウンロードしてください。

機能追加

- 構造緩和のフラグを追加。
- 磁気モーメントを原子毎に持たせる機能を追加。
- ソルバーに[OpenMX](http://www.openmx-square.org)を追加。
- docstring (API リフェレンス) の追加
- ユニットテストの追加 (開発者向け)

[Forum (GitHub issue)](https://github.com/issp-center-dev/abICS/issues)

<a name ="release_eng">Release note

[ [日本語](release_jp) / Eng ]
Please download [abics-v1.0-beta.tar.gz](https://github.com/issp-center-dev/abICS/releases/download/v1.0-beta/abICS-1.0-beta.tar.gz) (not "Source code") because this file contains manual-pdf files

New features

- Option for setting flags of structure relaxation at each atom is added.
- Option for setting values of magnetic moments at each atom is added.
- [OpenMX](http://www.openmx-square.org) is added as a solver.
- docstring (API reference) is added
- Added unit tests (for developers)

[Forum (GitHub issue)](https://github.com/issp-center-dev/abICS/issues)