User Tools

Site Tools


exercises:2017_uzh_cmest:stm

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Last revision Both sides next revision
exercises:2017_uzh_cmest:stm [2017/11/10 15:06]
tmueller [Preparation]
exercises:2017_uzh_cmest:stm [2017/11/10 15:06]
tmueller [Preparation]
Line 9: Line 9:
  
   * On the server is a package for you to unpack (hohoho ;-)), containing a number of input files. Run the following in a new and empty directory: <​code>​tar xf /​users/​tiziano/​CHE437_ex7.tar.gz</​code>​   * On the server is a package for you to unpack (hohoho ;-)), containing a number of input files. Run the following in a new and empty directory: <​code>​tar xf /​users/​tiziano/​CHE437_ex7.tar.gz</​code>​
-  * The scripts are contained in yet another python package: <​code>​pip install --user https://​github.com/​ltalirz/​asetk/​archive/​master.zip</​code>​... and since you have setup the path variable in [[exercises:​2017_uzh_cmest:​phonon_calculation|a previous exercise]], you should now have the following new commands available: ''​stm.py'',​ ''​cube-plot.py'',​ ''​cp2k-sumbias.py''​. If the installation fails, make sure that you do **not** have the CP2K module loaded: ​$module listshould return an empty list. To explicitly unload the CP2K module, run ''​module unload cp2k''​.+  * The scripts are contained in yet another python package: <​code>​pip install --user https://​github.com/​ltalirz/​asetk/​archive/​master.zip</​code>​... and since you have setup the path variable in [[exercises:​2017_uzh_cmest:​phonon_calculation|a previous exercise]], you should now have the following new commands available: ''​stm.py'',​ ''​cube-plot.py'',​ ''​cp2k-sumbias.py''​. If the installation fails, make sure that you do **not** have the CP2K module loaded: ​''​module list'' ​should return an empty list. To explicitly unload the CP2K module, run ''​module unload cp2k''​.
  
 ===== Geometry optimization ===== ===== Geometry optimization =====
exercises/2017_uzh_cmest/stm.txt ยท Last modified: 2018/01/13 23:14 by jglan