first draft before debuging
half done to be continued
second draft
third draft after debuging
a typo fixed
explisively define the vars, batch files for variables are no longer needed
set angle to be in degree
a small bug fix to print xyz file
add some functions to group pars inside sim function
switch between two cases: consider hydrogen or not
print data for publication
add a index table for binding configuration
delete some redundants in script
add some comments on group naming rule to script
comment out sth
Merge branch 'add_hydrogen' of https://github.com/jackey-qiu/genx_pc_qiu into add_hydrogen
some update in the genx script
some update in gx script
some bugs fixed
set O-O cutof distance adjustable