esta.grrmBag.output_grrm_ITR_adv3
¶
grrm class to process the GRRM log file. Basically process the log file containg ITR keywords (used for min, opt etc in GRRM)
grrm
¶
extract the xyz files and energies from the log file
get_atomic_positions()
¶
not called in case of ITR list.log ..........
get atomic positiions and atomic labels from *_P[0-nproc].log file of GRRM17
get_all_atomic_positions_from_ITR_list()
¶
get xyz files: atomic positions and atomic labels from "*_ITR_list.log" file of GRRM17
get_xyz_file()
¶
get xyz file by reading the atomic positions and atomic labels:
return:
outfile: write data in xyz file specified by name outfile
get_all_xyz_file()
¶
get all xyz file by reading the atomic positions and atomic labels:
returns:
outfile : write data in xyz file specified by name `outfile`
get_all_xyz_in_a_file(comment=None, min_afir=None, reverse=None)
¶
get all xyz file by reading the atomic positions and atomic labels:
return:
outfile: write data in a single xyz file specified by name outfile
here outfile = prefix+""+'all'+'.xyz'
get_energy()
¶
get Energy from *_ITR_list.log file of all TS structures
get_bare_energy()
¶
get Bare Energy from log file of MIN-AFIR calculations