CHANGELOG

[1.3.0] - 2024-5-31

Important change

Common

working directory name
work000000 --> work0
We used to pickle data by grouping several data into tuples, but we changed it to pickle each item individually.
For example, rs_id_data.pkl --> id_queueing.pkl and id_running.pkl

BO

Using cal_fingerprint program is obsolete. dscribe is required instead.
- fppath and fp_rmin in cryspy.in are obsolete.
Changed the Bayesian optimization library from COMBO to PHYSBO

Fixed

soiap

support for recent pymatgen

Added

Random structure generation and structure generation by EA are now available as libraries.

for developer

We stopped using global variables (rin), now uses dataclass for input data.
Many of the input variables were lists, but we changed them to tuples.

[1.2.5] - 2024-5-10

Fixed

bug fix for order_ef in out_results.py

[1.2.4] - 2024-5-7

Fixed

bug fix

Changed

default value of cls_lat: equal –> random

Added

test version of variable composition EA (EA-vc). only binary system for now.

[1.2.3] - 2023-10-21

Fixed

bug fix for MPI

[1.2.2] - 2023-10-18

Added

enthalpy

[1.2.1] - 2023-09-27

Fixed

bug fix for ASE interface

[1.2.0] - 2023-07-10

Changed

adopts logging for output

Added

ASE interface

[1.1.1] - 2023-06-14

Fixed

bug fix for gen_struc: delete spg_error

[1.1.0] - 2023-05-16

Changed

backup (keep history)

Added

MPI parallelization
New score of LAQA

[1.0.0] - 2023-03-16

Changed

standard output --> log_cryspy
standard error --> err_cryspy
cryspy.out is obsoleted
COMBO --> optional
mindist
- mindist can be omitted in cryspy.in
- mindist_ea is obsoleted
moved examples to CrySPY utility
moved cal_fingerprint program to CrySPY utility
directory tree (gen_struc, utility, RS, EA)
CrySPY stops once before going to next selection or next generation

Added

excecutable script, cryspy
auto and manual backup
mindist_mol_bs and mindist_mol_bs_factor in cryspy.in
fwpath and fppath in cryspy.in
new calc_mode: ext

[0.10.3] - 2022-05-17

Changed

update LAMMPS example
default vol_factor value: 1.1

Fixed

bug fix for LAMMPS IO
parse force data in QE

[0.10.2] - 2022-01-24

Added

nrot: maximum number of times to rotate molecules in mol_bs

[0.10.1] - 2021-09-30

Fixed

bug fix for np.random.seed in multiprocessing

[0.10.0] - 2021-07-25

Added

step_data for QE
LAQA for QE
Upper and lower limits of energy in EA and BO

Changed

support PyXtal 0.2.9 or later

Fixed

bug fix for recalc

[0.9.2] - 2021-03-18

Changed

support pymatgen major change (v2022)

[0.9.1] - 2021-02-25

Fixed

minor bug fix for bo_status

[0.9.0] - 2021-02-07

Added

Interface with OpenMX
Employ PyXtal
- Molecular crystal structure generation
Scale volume
LAQA with soiap

Changed

find_wy is optional
In cryspy.in, [lattice] section --> [structure] section
- natot: [basic] –> [structure]
- atype: [basic] –> [structure]
- nat: [basic] –> [structure]
- maxcnt: [option] –> [structure]
- symprec: [option] –> [structure]
- spgnum: [option] –> [structure]

[0.8.0] - 2020-02-16

Added

CrySPY logo
recaluculation
manual select in BO

Changed

Migrated to Python 3
Several variable names
Several data formats
Unit of energy in output: eV/cell --> eV/atom
No. of working directories corresponds to structure ID

[0.7.0] - 2018-12-05

Added

Evolutionary algorithm is now available
Added lock_cryspy system

Fixed

Fixed minor bugs

[0.6.4] - 2018-08-20

Fixed

Fixed a bug for spgnum in cryspy.in/read_input.py

[0.6.3] - 2018-07-02

Added

Added LAMMPS example

Changed

In generating structures (including appending structures), CrySPY always stops before submitting jobs.

[0.6.2] - 2018-06-26

Added

LAMMPS can be used in CrySPY

[0.6.1] - 2018-03-01

Fixed

Fixed a bug for job control in RS

[0.6.0] - 2018-02-20

Added

LAQA is now available

Changed

Changed the data format of init_struc_data and opt_struc_data from list to dict

Fixed

Fixed a minor bug for BO