esta.grrmBag.output_grrm
¶
grrm class to extract the xyz file/files from the GRRM17 log file
grrm
¶
gauss class to extract the xyz file/files from the GRRM17 log file
get_atomic_positions()
¶
get atomic positiions and atomic labels from *_P[0-nproc].log file of GRRM17
get_all_atomic_positions_from_EQ_list()
¶
get xyz files: atomic positions and atomic labels from "*_EQ_list.log" file of GRRM17
input: EQlist.log fiel from grrm output: all atomic positions, atomic_label for 1 str only..confirm it .. better provide labels of all all atomic strs ..TO confirm..sk!!
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(comment=None)
¶
get all xyz file by reading the atomic positions and atomic labels:
return:
outfile: write data in xyz file specified by name outfile
get_all_xyz_in_a_file(comment=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_all_xyz_in_a_file_adv(comment=None, energy_refine=None)
¶
get all xyz file by reading the atomic positions and atomic labels. output xyz are printed in the increasing order of their energies (by default energy is orderd)
get_energy(ordering=None, energy_refine=None)
¶
get Energy from *_EQ_list.log file of all EQ structures