バージョン情報のサブセクション

Version 1.3.0

Important change

Common

  • workingディレクトリ名の変更
    work000000 –> work0
  • いくつかのデータをタプルにまとめてpickle化して保存していたが，それぞれ個別にデータをpickle化するように変更
    For example, rs_id_data.pkl –> id_queueing.pkl and id_running.pkl

BO

Fixed

soiap

  • 最近のpymatgenで動くように修正

Added

  • ランダム構造生成と進化的アルゴリズムによる構造生成はライブラリとして使用可能に．see Features > As library

for developer

  • グローバル変数を廃止 (rin), 入力変数にはdataclassを採用
  • リストとして使っていた入力変数の多くはタプルに変更

Version 1.2.5

Bug fix

  • simple bug fix

Version 1.2.2

エンタルピー

VASPとQEでは全エネルギーの代わりにエンタルピーが利用可能．

See also

Version 1.2.1

ASE interface

Bug fixed for multiple stages.

Version 1.1.1

spg_errorのバグ修正

ランダム構造生成時，ある空間群で構造生成ができない時にsgp_errorという変数にその空間群番号を記録し，以降その番号はスキップするようにしていたが，ごく稀に間違って登録されてしまうバグが見つかった．よってこのspg_errorという機能は削除した．

Version 1.1.0

MPI並列

MPIを用いたランダム構造生成が利用可能．

詳細は下記を参照．

LAQA

ストレス項を考慮に入れたスコアが利用できるように更新 (T. Yamashita and H. Sekine, Sci. Technol. Adv. Mater. Meth. 2, 84 (2022).)．

詳細は下記を参照．

Backup

日付でディレクトリを作ることでバックアップの履歴が残るように変更． 詳細はfeatures/backup．

Version 1.0.0

Install and run

CrySPY is now available in PyPI. You can install by

pip install csp-cryspy

The executable script, cryspy is automatically installed in your PATH. To run CrySPY, just type cryspy:

cryspy &

CrySPY stops once before going to next selection (BO, LAQA) or next generation (EA). For example, EA case:

[old version]

  • cryspy run
    • check jobs (finish current generation?)
    • structure generation by EA automatically starts

[CrySPY 1.0.0]

  • cryspy run
    • check jobs (finish current generation?)
    • stop
  • cryspy run
    • auto backup
    • structure generation by EA automatically starts

Auto and manual backup

Automatically backup:

  • before going to next selection or next generation
  • structure generation

To manually back up:

cryspy -b

See features/backup in detail.

Clean

cryspy -c

See features/clean in detail.

Directory tree

Changed the directory tree.

  • genstruc/RS –> RS/
  • genstruc/EA –> EA/
  • genstruc/struc_util.py –> util/
  • utility.py –> util/

IO

  • Fixed standard output file and standard error file: log_cryspy and err_cryspy
  • cryspy.out is obsoleted

Moved to CrySPY Utility

With the change in installation method, examples and cal_fingerprint have been moved to the CrySPY Utility.

COMBO

The python library COMBO is now optional in CrySPY. If you do not use Bayesian optimizaion, you do not need to install it.

New calc_code

cryspy.in

fppath

New input variable for cal_fingerprint. See Instllation/cryspy/cryspy_1.0

fwpath

New input variable for find_wy. See Instllation/requirements/find_wy

mindist

  • mindist can be omitted in cryspy.in
  • mindist_ea is obsoleted
  • added mindist_mol_bs and mindist_mol_bs_factor in cryspy.in

Version 0.10.3 or earlier

  • [2022 May 17] version 0.10.3 released
    • Bug fixed: LAMMPS IO.
  • [2022 January 24] version 0.10.2 released
    • Added nrot: maximum number of times to rotate molecules in mol_bs
  • [2021 September 30] version 0.10.1 released
    • Fixed the problem of numpy.random.seed in multiprocessing
  • [2021 July 25] version 0.10.0 released
    • Support PyXtal 0.2.9 or later
    • LAQA can be used with QE
    • Upper and lower limits of energy for EA and BO
  • [2021 July 13] paper published
    • Our paper on CrySPY software has been published in STAM:Methods
  • [2021 March 18] version 0.9.2 released
    • Support pymatgen v2022.
  • [2021 February 7] version 0.9.0 released
    • Interfaced with OpenMX
    • Employ PyXtal library to generate initial structures
    • If you use PyXtal (default), find_wy program is not required
    • LAQA can be used with soiap
    • Change the name: [lattice] section –> [structure] section
    • Several input variables move to [structure] section
      • natot: [basic] –> [structure]
      • atype: [basic] –> [structure]
      • nat: [basic] –> [structure]
      • maxcnt: [option] –> [structure]
      • symprec: [option] –> [structure]
      • spgnum: [option] –> [structure]
    • New features
      • Molecular crystal structure generation
      • Scale volume
  • [2020 March 19] paper published
  • [2020 February 16] version 0.8.0 released
    • Migrate to Python 3
    • CrySPY logo created
    • Change several variable names and data formats
    • Change style of output for energy: eV/cell –> eV/atom
    • IDs of working directories corresponds to structure IDs
    • New features
      • recalculation
      • manual select in BO
  • [2018 December 5] version 0.7.0 released
    • New features
      • Evolutionary algorithm
  • [2018 August 20] version 0.6.4 released
  • [2018 July 2] version 0.6.3 released
  • [2018 June 26] Version 0.6.2 released
  • [2018 March 1] Version 0.6.1 released
  • [2018 January 9] paper published