Espresso tutorial needs an update from tcl to python
junghans opened this issue · comments
Bascially the spce.tcl in https://github.com/votca/csg-tutorials/tree/master/spce/ibi_espresso needs to be converted to python.
@fweik & @RudolfWeeber can you give me some pointers?
@mkuron & @KaiSzuttor could you please help to convert https://github.com/votca/csg-tutorials/blob/master/spce/ibi_espresso/spce.tcl to python?
I'll have a look. Do you want to keep the TCL script or replace it?
Does anybody know why these lines are needed?
set f [open "traj.xyz" "w"]
close $f
set f [open "energy.dat" "w"]
close $fI'll have a look. Do you want to keep the TCL script or replace it?
I want to replace it, no need to keep tcl around.
Does anybody know why these lines are needed?
They seem unused, so just drop them.
Detection for espresso: e9727d0