Logging

2023 July 10

CrySPY 1.2.0 adopts logging library of Python. CrySPY logs are output to both the screen and files(log_cryspy and err_cryspy).

  • log –> screen and log_cryspy
  • error and warning –> screen and err_cryspy

Here is the example:

[2023-07-10 18:40:54,389][cryspy_init][INFO] 


Start CrySPY 1.2.0


[2023-07-10 18:40:54,389][cryspy_init][INFO] # ---------- Read input file, cryspy.in
[2023-07-10 18:40:54,390][read_input][INFO] Save input data in cryspy.stat
[2023-07-10 18:40:54,391][cryspy_init][INFO] # ---------- Initial structure generation
[2023-07-10 18:40:54,391][cryspy_init][INFO] Number of MPI processes: 1
[2023-07-10 18:40:54,391][gen_init_struc][INFO] # ------ mindist
[2023-07-10 18:40:54,395][struc_util][INFO] Cu - Cu: 1.32
[2023-07-10 18:40:54,395][gen_init_struc][INFO] # ------ generate structures
[2023-07-10 18:40:54,481][gen_pyxtal][INFO] Structure ID      0 was generated. Space group:   1 -->   1 P1
[2023-07-10 18:40:54,493][gen_pyxtal][INFO] Structure ID      1 was generated. Space group:  28 -->  28 Pma2
[2023-07-10 18:40:54,498][gen_pyxtal][INFO] Structure ID      2 was generated. Space group:  29 -->  29 Pca2_1
[2023-07-10 18:40:54,704][gen_pyxtal][INFO] Structure ID      3 was generated. Space group: 137 --> 137 P4_2/nmc
[2023-07-10 18:40:54,725][gen_pyxtal][INFO] Structure ID      4 was generated. Space group: 212 --> 214 I4_132
[2023-07-10 18:40:54,800][cryspy_init][INFO] Elapsed time for structure generation: 0:00:00.408367

If you want to run cryspy as a background job, or if you use the auto script, and do NOT want it to output to the screen, execute it with the -n option as follow:

cryspy -n