diff --git a/src/module_amp2_input.py b/src/module_amp2_input.py index 6657d95..21ea048 100644 --- a/src/module_amp2_input.py +++ b/src/module_amp2_input.py @@ -1,6 +1,6 @@ #################################### # Modifier : yybbyb@snu.ac.kr # -# data : 2019-08-08 # +# data : 2021-06-01 # #################################### # This is a package of modules for generating input files for VASP from structure file. import os, sys, yaml, shutil, glob, math, subprocess @@ -127,14 +127,19 @@ def make_poscar_from_cif(cif,target): ### read symmetry information # from ICSD cif - if "_symmetry_equiv_pos_as_xyz" in line : + if "_symmetry_equiv_pos_as_xyz" in line or "_space_group_symop_operation_xyz" in line : sym = [] while True : tmp = f.readline() tmp = tmp.replace('\n','').replace('\r','') - if not "'" in tmp: + if "loop_" in tmp: line=tmp break + elif not len(tmp.split()) > 0: + continue + elif not "'" in tmp: + continue + break tmp = tmp.split("'")[1] tmp = tmp.replace(" ","") tmp = tmp.replace("/",".0/")